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@@ -43,3 +43,26 @@ psi4/source/media/psi4banner.pdf filter=lfs diff=lfs merge=lfs -text
 psi4/source/media/psi4banner.png filter=lfs diff=lfs merge=lfs -text
 psi4/source/media/psi4square.pdf filter=lfs diff=lfs merge=lfs -text
 psi4/source/media/psi4square.png filter=lfs diff=lfs merge=lfs -text
+psi4/source/tests/fsapt-diff1/fsaptD-ref/Disp.png filter=lfs diff=lfs merge=lfs -text
+psi4/source/tests/fsapt-diff1/fsaptD-ref/Elst.png filter=lfs diff=lfs merge=lfs -text
+psi4/source/tests/fsapt-diff1/fsaptD-ref/Exch.png filter=lfs diff=lfs merge=lfs -text
+psi4/source/tests/fsapt-diff1/fsaptD-ref/Geom.png filter=lfs diff=lfs merge=lfs -text
+psi4/source/tests/fsapt-diff1/fsaptD-ref/IndAB.png filter=lfs diff=lfs merge=lfs -text
+psi4/source/tests/fsapt-diff1/fsaptD-ref/IndBA.png filter=lfs diff=lfs merge=lfs -text
+psi4/source/tests/fsapt-diff1/fsaptD-ref/Total.png filter=lfs diff=lfs merge=lfs -text
+psi4/source/tests/fsapt1/fsapt-ref/Disp.png filter=lfs diff=lfs merge=lfs -text
+psi4/source/tests/fsapt1/fsapt-ref/Elst.png filter=lfs diff=lfs merge=lfs -text
+psi4/source/tests/fsapt1/fsapt-ref/Exch.png filter=lfs diff=lfs merge=lfs -text
+psi4/source/tests/fsapt1/fsapt-ref/Geom.png filter=lfs diff=lfs merge=lfs -text
+psi4/source/tests/fsapt1/fsapt-ref/IndAB.png filter=lfs diff=lfs merge=lfs -text
+psi4/source/tests/fsapt1/fsapt-ref/IndBA.png filter=lfs diff=lfs merge=lfs -text
+psi4/source/tests/fsapt1/fsapt-ref/Total.png filter=lfs diff=lfs merge=lfs -text
+psi4/source/tests/isapt1/plot-ref/DC.png filter=lfs diff=lfs merge=lfs -text
+psi4/source/tests/isapt1/plot-ref/Geom.png filter=lfs diff=lfs merge=lfs -text
+psi4/source/tests/isapt1/plot-ref/VC.png filter=lfs diff=lfs merge=lfs -text
+psi4/source/tests/isapt2/plot-ref/DC.png filter=lfs diff=lfs merge=lfs -text
+psi4/source/tests/isapt2/plot-ref/Geom.png filter=lfs diff=lfs merge=lfs -text
+psi4/source/tests/isapt2/plot-ref/VC.png filter=lfs diff=lfs merge=lfs -text
+psi4/source/tests/pytests/test_gauxc_writer/cc-pVDZ-benzene-ref.hdf5 filter=lfs diff=lfs merge=lfs -text
+psi4/source/tests/pytests/test_gauxc_writer/cc-pVQZ-benzene-ref.hdf5 filter=lfs diff=lfs merge=lfs -text
+psi4/source/tests/pytests/test_gauxc_writer/cc-pVTZ-benzene-ref.hdf5 filter=lfs diff=lfs merge=lfs -text

psi4/source/tests/CMakeLists.txt

@@ -0,0 +1,296 @@
+# In order to get CTest to run tests in separate categories,
+# labels are used. All tests must carry the label "psi".
+#
+# The following labels are defined:
+#
+#  smoketests  = Does Psi4 work? A few basic operational tests plus
+#                one from each addon and addin
+#  quicktests  = Best coverage possible in a 20 min envelope (for Travis-CI).
+#                This subset is chosen to provide one or more tests for each
+#                major module, but it does not necessarily cover all features
+#                of every module.
+#  longtests   = The really long (> ~15 min) tests
+#
+# Common test runs:
+#
+#  ctest -L quick      run all quicktests
+#  ctest -LE long      run all but longtests
+#
+# It is possible to specify more than one label per test. CMake
+# expects a ;-separated list, e.g. "psi;quicktests;scf"
+# It is suggested to add at least a second label to specify the method tested.
+#
+#  We use ctest -I [start,end] where start is the test number we start with
+#  and end is the test number we end with.  We will then use math to back out
+#  the appropriate starts and ends...
+#
+#
+#  In order to ensure that this works properly, please add your tests to the
+#  appropriate variables given below
+
+foreach(test_name aediis-1
+                  casscf-fzc-sp casscf-semi casscf-sa-sp ao-casscf-sp casscf-sp castup1
+                  castup2 castup3 cbs-delta-energy cbs-parser cbs-xtpl-alpha cbs-xtpl-energy
+                  cbs-xtpl-freq cbs-xtpl-gradient cbs-xtpl-opt cbs-xtpl-func cbs-xtpl-nbody
+                  cbs-xtpl-wrapper cbs-xtpl-dict cc1 cc10 cc11 cc12 cc13 cc13a cc13b cc13c
+                  cc13d cc14 cc15 cc16 cc17 cc18 cc19 cc2 cc21 cc22 cc23 cc24 cc25 cc26 cc27 cc28
+                  cc29 cc3 cc30 cc31 cc32 cc33 cc34 cc35 cc36 cc37 cc38 cc39
+                  cc4 cc40 cc41 cc42 cc43 cc44 cc45 cc46 cc47 cc48 cc49 cc4a
+                  cc50 cc51 cc52 cc53 cc54 cc55 cc56 cc5 cc6 cc7 cc8 cc8a cc8b cc8c
+                  cc9 cc9a cdomp2-1 cdomp2-2 cdoremp-energy1 cdoremp-energy2 cdremp-1 cdremp-2 cepa1
+                  cepa2 cepa3 cepa-module ci-multi cisd-h2o+-0 cisd-h2o+-1
+                  cisd-h2o+-2 cisd-h2o-clpse cisd-opt-fd cisd-sp cisd-sp-2
+                  ci-property cubeprop cubeprop-frontier decontract dct-grad1 dct-grad2
+                  dct-grad3 dct-grad4 dct1 dct2 dct3 dct4 dct5 dct6 dct7 dct8 dct9
+                  dct10 dct11 dct12 ao-dfcasscf-sp density-screen-1 density-screen-2 dfcasscf-sa-sp
+                  dfcasscf-fzc-sp dfcasscf-sp dfccd1 dfccdl1 dfccd-grad1 dfccsd1 dfccsdl1 dfccsd-grad1
+                  dfccsd-t-grad1
+                  dfccsdt1 dfccsdat1 dfmp2-1 dfmp2-2 dfmp2-3 dfmp2-4 dfmp2-5 dfmp2-fc dfmp2-freq1 dfmp2-freq2
+                  dfccsd-grad2 dfccsd-t-grad2 dfccsdat2 dfccsdt2
+                  dfmp2-grad1 dfmp2-grad2 dfmp2-grad3 dfmp2-grad4 dfmp2-grad5 dfomp2-1 dfomp2-2 dfomp2-3
+                  dfomp2-4 dfomp2-grad1 dfomp2-grad2 dfomp2-grad3 dfomp3-1 dfomp3-2
+                  dfomp3-grad1 dfomp3-grad2 dfomp2p5-1 dfomp2p5-2 dfomp2p5-grad1
+                  dforemp-grad1 dforemp-grad2 dfremp-1 dfremp-2
+                  dft-grad-lr1 dft-grad-lr2 dft-grad-lr3 dft-grad-disk
+                  dfomp2p5-grad2 dfrasscf-sp dfscf-bz2 dft-b2plyp dft-grac dft-ghost dft-grad-meta
+                  dft-freq dft-freq-analytic1 dft-freq-analytic2 dft-grad1 dft-grad2 dft-psivar dft-b3lyp dft1 dft-vv10
+                  dft1-alt dft2 dft3 dft-omega dft-dens-cut dlpnocc-1 dlpnocc-2 dlpnocc-3 dlpnocc-4 dlpnomp2-1 dlpnomp2-2 
+                  dlpnomp2-3 docs-bases docs-dft embpot1 explicit-am-basis extern1 extern2 extern3 extern4 extern5
+                  fsapt1 fsapt2 fsapt-terms fsapt-allterms fsapt-ext fsapt-ext-abc fsapt-ext-abc2
+                  fsapt-ext-abc-au isapt1 isapt2 isapt-siao1 fisapt-siao1 isapt-charged
+                  fci-dipole fci-h2o fci-h2o-2 fci-h2o-fzcv fci-tdm fci-tdm-2
+                  fci-coverage
+                  fcidump
+                  fd-freq-energy fd-freq-energy-large fd-freq-gradient
+                  fd-freq-gradient-large fd-gradient freq-isotope1 freq-isotope2 fnocc1 fnocc2
+                  fnocc3 fnocc4 fnocc5 fnocc6 fnocc7 frac frac-ip-fitting frac-sym frac-traverse ghosts gibbs
+                  lccd-grad1 lccd-grad2 matrix1 matrix2
+                  mbis-1 mbis-2 mbis-3 mbis-4 mbis-5 mbis-6 mcscf1 mcscf2 mcscf3
+                  mints1 mints2 mints3 mints4 mints5 mints6 mints8 mints-benchmark mints-helper
+                  mints9 mints10 mints15 molden1 molden2 mom mom-h2o-3 mom-h2o-4
+                  mp2-1  mp2-def2 mp2-grad1 mp2-grad2 mp2-h mp2p5-grad1 mp2p5-grad2 mp3-grad1 mp3-grad2
+                  mp2-property mp2f12-1 mpn-bh nbody-he-cluster nbody-intermediates nbody-nocp-gradient
+                  nbo nbody-cp-gradient nbody-vmfc-gradient nbody-vmfc-hessian nbody-hessian nbody-convergence
+                  nbody-freq nbody-multi-level nbody-multi-level-2 numint1 numpy-array-interface
+                  olccd-freq1 olccd-grad1 olccd-grad2 olccd1 olccd2 olccd3
+                  omp2-1 omp2-2 omp2-3 omp2-4 omp2-5 omp2-grad1 omp2-grad2
+                  omp2p5-1 omp2p5-2 omp2p5-grad1 omp2p5-grad2 omp3-1 omp3-2
+                  omp3-3 omp3-4 omp3-5 omp3-grad1 omp3-grad2 opt-lindep-change
+                  opt1 opt1-fd opt2 opt2-fd opt3 opt4 opt5 opt6 opt7 opt8 opt9
+                  opt11 opt12 opt13 opt14 opt15 opt16 opt-irc-1 opt-irc-2 opt-irc-3
+                  opt-freeze-coords opt-full-hess-every
+                  oremp-grad1 oremp-grad2
+                  phi-ao
+                  props1 props2 props3 props4 psimrcc-ccsd_t-1 psimrcc-ccsd_t-2
+                  psimrcc-ccsd_t-3 psimrcc-ccsd_t-4 psimrcc-fd-freq1
+                  psimrcc-fd-freq2 psimrcc-pt2 psimrcc-sp1 psithon1 psithon2
+                  pubchem1 pubchem2 pywrap-alias pywrap-all pywrap-basis
+                  pywrap-cbs1 pywrap-checkrun-convcrit pywrap-checkrun-rhf
+                  pywrap-checkrun-rohf pywrap-checkrun-uhf pywrap-db1
+                  pywrap-db3
+                  pywrap-molecule rasci-c2-active rasci-h2o
+                  rasci-ne rasscf-sp sad-scf-type sad1 sapt1 sapt2 sapt3 sapt4 sapt5 sapt6 sapt-dft-api sapt-dft-lrc
+                  remp-energy1 remp-energy2
+                  sapt-exch-disp-inf sapt-exch-ind-inf sapt-exch-ind30-inf
+                  sapt7 sapt8 scf-bz2 scf-dipder scf-guess scf-guess-read1 scf-upcast-custom-basis
+                  scf-guess-read2 scf-guess-read3 scf1 scf-occ scf2 scf3 scf4 scf5 scf6
+                  scf7 scf-level-shift-rks scf-level-shift-uhf scf-level-shift-cuhf scf-level-shift-rohf
+                  scf-property soscf-large soscf-ref
+                  soscf-dft stability1 dfep2-1 dfep2-2 sapt-dft1 sapt-dft2 sapt-compare sapt-sf1 dft-custom dft-reference
+                  stability2 stability3 tu1-h2o-energy tu2-ch2-energy tu3-h2o-opt scf-response1 scf-response2 scf-response3
+                  scf-cholesky-basis scf-auto-cholesky
+                  tu4-h2o-freq tu5-sapt tu6-cp-ne2 x2c1 x2c2 x2c3 x2c-perturb-h zaptn-nh2 zora
+                  options1 cubeprop-esp dft-smoke scf-hess1 scf-hess2 scf-hess3 scf-hess4 scf-hess5 scf-freq1 dft-jk scf-coverage
+                  dft-custom-dhdf dft-custom-hybrid dft-custom-mgga dft-custom-gga
+                  pywrap-bfs pywrap-align pywrap-align-chiral mints12 cc-module
+                  tdscf-1 tdscf-2 tdscf-3 tdscf-4 tdscf-5 tdscf-6 tdscf-7
+                  dft-pruning freq-masses sapt9 sapt10 sapt11 scf-uhf-grad-nobeta
+                  linK-1 linK-2 linK-3
+                  cbs-xtpl-energy-conv ddd-deriv nbody-he-4b ddd-function-kwargs dfmp2f12-1
+                  )
+    add_subdirectory(${test_name})
+endforeach()
+
+# Add internal projects
+add_subdirectory(psi4numpy)
+add_subdirectory(cookbook)
+add_subdirectory(python)
+add_subdirectory(json)
+if(ENABLE_pasture)
+  add_subdirectory(pasture-ccsorttransqt2)
+  message(STATUS "${Cyan}Found Pasture${ColourReset}")
+  message(STATUS "Adding test cases: Psi4 + Pasture")
+endif()
+
+message(STATUS "Adding test cases: Psi4")
+
+###########################  External Project Tests  ###########################
+
+# For code that (1) is built or detected in the Psi4 superbuild but isn't
+#   maintained in the Psi4 codebase and (2) has Psi4-dependent tests _not_ in
+#   the external codebase, tests should
+#   * get their own directory in tests (e.g., tests/dftd3)
+#   * have a name that doesn't repeat the exe (e.g., tests/dftd3/energy, not tests/dftd3/dftd3-energy)
+#   * be listed in the test case CMakeLists.txt as addon-testname (e.g., `add_regression_test(dftd3-energy ...`)
+#   * alphabetize the addons
+
+# <<<  BSE  >>>
+
+if(ENABLE_bse)
+    add_subdirectory(mints2-bse)
+    message(STATUS "Adding test cases: Psi4 + bse")
+endif()
+
+# <<<  CFOUR  >>>
+
+find_program(CFOUR_EXECUTABLE
+             NAMES xcfour
+             DOC "Path to Stanton and Gauss's xcfour executable")
+
+if(CFOUR_EXECUTABLE)
+    add_subdirectory(cfour)
+    message(STATUS "${Cyan}Found CFOUR${ColourReset}: ${CFOUR_EXECUTABLE}")
+    message(STATUS "Adding test cases: Psi4 + CFOUR")
+endif()
+
+# <<<  CHEMPS2  >>>
+
+if(ENABLE_CheMPS2)
+    add_subdirectory(chemps2)
+    message(STATUS "Adding test cases: Psi4 + CheMPS2")
+endif()
+
+# <<<  DFTD3  >>>
+
+find_program(DFTD3_EXECUTABLE
+             NAMES s-dftd3
+             DOC "Path to Grimme's dftd3 executable")
+
+if(DFTD3_EXECUTABLE)
+    add_subdirectory(dftd3)
+    add_subdirectory(sapt0-d)
+    add_subdirectory(fsapt-d)
+    add_subdirectory(fsaptd-terms)
+    message(STATUS "${Cyan}Found DFTD3${ColourReset}: ${DFTD3_EXECUTABLE}")
+    message(STATUS "Adding test cases: Psi4 + DFTD3")
+endif()
+
+# <<<  DFTD4  >>>
+
+find_program(DFTD4_EXECUTABLE
+             NAMES dftd4
+             DOC "Path to Grimme's dftd4 executable")
+
+if(DFTD4_EXECUTABLE)
+    add_subdirectory(dftd4)
+    add_subdirectory(fsapt-d4)
+    message(STATUS "${Cyan}Found DFTD4${ColourReset}: ${DFTD4_EXECUTABLE}")
+    message(STATUS "Adding test cases: Psi4 + DFTD4")
+endif()
+
+# <<<  DKH  >>>
+
+if(ENABLE_dkh)
+    add_subdirectory(dkh)
+    message(STATUS "Adding test cases: Psi4 + dkh")
+endif()
+
+# <<<  LIBEFP  >>>
+
+if(ENABLE_libefp)
+    add_subdirectory(libefp)
+    message(STATUS "Adding test cases: Psi4 + libefp")
+endif()
+
+# <<<  gCP  >>>
+
+find_program(gCP_EXECUTABLE
+             NAMES mctc-gcp
+             DOC "Path to Grimme's gCP executable")
+
+if(gCP_EXECUTABLE)
+    add_subdirectory(gcp)
+    message(STATUS "${Cyan}Found gCP${ColourReset}: ${gCP_EXECUTABLE}")
+    message(STATUS "Adding test cases: Psi4 + gCP")
+endif()
+
+# <<<  GDMA  >>>
+
+if(ENABLE_gdma)
+    add_subdirectory(gdma)
+    message(STATUS "Adding test cases: Psi4 + gdma")
+endif()
+
+# <<<  MRCC  >>>
+
+find_program(MRCC_EXECUTABLE
+             NAMES dmrcc
+             DOC "Path to Kallay's mrcc executable")
+
+if(MRCC_EXECUTABLE)
+    add_subdirectory(mrcc)
+    message(STATUS "${Cyan}Found MRCC${ColourReset}: ${MRCC_EXECUTABLE}")
+    message(STATUS "Adding test cases: Psi4 + MRCC")
+endif()
+
+# <<<  PCMSOLVER  >>>
+
+if(ENABLE_PCMSolver)
+    add_subdirectory(pcmsolver)
+    message(STATUS "Adding test cases: Psi4 + PCMSolver")
+endif()
+
+# <<<  SIMINT  >>>
+
+if(ENABLE_simint)
+    add_subdirectory(simint)
+    message(STATUS "Adding test cases: Psi4 + simint")
+endif()
+
+# <<<  V2RDM_CASSCF  >>>
+
+if(ENABLE_v2rdm_casscf)
+    add_subdirectory(v2rdm_casscf)
+    message(STATUS "Adding test cases: Psi4 + v2rdm_casscf")
+endif()
+
+# <<<  GPU_DFCC  >>>
+
+if(ENABLE_gpu_dfcc)
+    add_subdirectory(gpu_dfcc)
+    message(STATUS "Adding test cases: Psi4 + gpu_dfcc")
+endif()
+
+# <<<  SNSMP2  >>>
+
+if(ENABLE_snsmp2)
+    add_subdirectory(snsmp2)
+    message(STATUS "Adding test cases: Psi4 + snsmp2")
+endif()
+
+# <<<  BrianQC  >>>
+if(ENABLE_BrianQC)
+    add_subdirectory(brianqc)
+    message(STATUS "Adding test cases: Psi4 + BrianQC")
+endif()
+
+# <<<  ECPINT  >>>
+if(ENABLE_ecpint)
+    add_subdirectory(aediis-2)
+    add_subdirectory(basis-ecp)
+    add_subdirectory(dfmp2-ecp)
+    add_subdirectory(sapt-ecp)
+    add_subdirectory(scf-ecp)
+    add_subdirectory(scf-ecp2)
+    add_subdirectory(scf-ecp3)
+    message(STATUS "Adding test cases: Psi4 + ecpint")
+endif()
+
+# plugin regime
+if(ENABLE_PLUGIN_TESTING)
+    add_subdirectory(plugins)
+    message(STATUS "Adding test cases: Psi4 plugins")
+endif()
+
+# pytest regime
+add_subdirectory(pytests)

psi4/source/tests/aediis-1/CMakeLists.txt

@@ -0,0 +1,3 @@
+include(TestingMacros)
+
+add_regression_test(aediis-1 "psi;scf;aediis")

psi4/source/tests/aediis-1/input.dat

@@ -0,0 +1,24 @@
+#! ADIIS test case, from 10.1063/1.3304922 
+
+molecule {
+2 1
+Cd       0.0000000000      0.0000000000      0.0000000000    
+N        0.0000000000      0.0000000000     -2.2600010635    
+N       -0.6854437203      0.0000000000     -4.3480354859    
+C        0.6760533303      0.0000000000     -4.3850694419    
+C        1.0852404753      0.0000000000     -3.0912317094    
+C       -1.0447523879      0.0000000000     -3.0602202054    
+H        1.2315299626      0.0000000000     -5.3007589304    
+H        2.0886410569      0.0000000000     -2.7110772355    
+H       -2.0687499916      0.0000000000     -2.7265149874    
+H       -1.3131700977      0.0000000000     -5.1747180497    
+}
+
+set guess core    # With this guess, un-accelerated DIIS will fail.
+set scf_type pk
+set basis 3-21G
+set scf_initial_accelerator adiis
+set maxiter 15
+energy = energy('scf')
+
+compare_values(-5663.1433914266744978, energy, 6, "SCF Energy")

psi4/source/tests/aediis-1/output.ref

@@ -0,0 +1,310 @@
+
+    -----------------------------------------------------------------------
+          Psi4: An Open-Source Ab Initio Electronic Structure Package
+                               Psi4 1.6a1.dev43 
+
+                         Git: Rev {ediis_single_class} f12f63b dirty
+
+
+    D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
+    M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
+    A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
+    R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
+    J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
+    B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
+    K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
+    F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
+    J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
+
+                            Additional Code Authors
+    E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
+    J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
+    P. Verma, M. H. Lechner, and A. Jiang
+
+             Previous Authors, Complete List of Code Contributors,
+                       and Citations for Specific Modules
+    https://github.com/psi4/psi4/blob/master/codemeta.json
+    https://github.com/psi4/psi4/graphs/contributors
+    http://psicode.org/psi4manual/master/introduction.html#citing-psifour
+
+    -----------------------------------------------------------------------
+
+
+    Psi4 started on: Monday, 07 February 2022 03:26PM
+
+    Process ID: 37039
+    Host:       dhcp189-153.emerson.emory.edu
+    PSIDATADIR: /Users/jonathonmisiewicz/psi4/objdir/stage/share/psi4
+    Memory:     500.0 MiB
+    Threads:    1
+    
+  ==> Input File <==
+
+--------------------------------------------------------------------------
+#! ADIIS test case, from 10.1063/1.3304922 
+
+molecule {
+2 1
+Cd       0.0000000000      0.0000000000      0.0000000000    
+N        0.0000000000      0.0000000000     -2.2600010635    
+N       -0.6854437203      0.0000000000     -4.3480354859    
+C        0.6760533303      0.0000000000     -4.3850694419    
+C        1.0852404753      0.0000000000     -3.0912317094    
+C       -1.0447523879      0.0000000000     -3.0602202054    
+H        1.2315299626      0.0000000000     -5.3007589304    
+H        2.0886410569      0.0000000000     -2.7110772355    
+H       -2.0687499916      0.0000000000     -2.7265149874    
+H       -1.3131700977      0.0000000000     -5.1747180497    
+}
+
+set guess core    # With this guess, un-accelerated DIIS will fail.
+set scf_type pk
+set basis 3-21G
+set scf_initial_accelerator adiis
+set maxiter 15
+energy = energy('scf')
+
+compare_values(-5663.1433914266744978, energy, 6, "SCF Energy")
+--------------------------------------------------------------------------
+
+Scratch directory: /tmp/
+
+*** tstart() called on dhcp189-153.emerson.emory.edu
+*** at Mon Feb  7 15:26:19 2022
+
+   => Loading Basis Set <=
+
+    Name: 3-21G
+    Role: ORBITAL
+    Keyword: BASIS
+    atoms 1    entry CD         line  1001 file /Users/jonathonmisiewicz/psi4/objdir/stage/share/psi4/basis/3-21g.gbs 
+    atoms 2-3  entry N          line    79 file /Users/jonathonmisiewicz/psi4/objdir/stage/share/psi4/basis/3-21g.gbs 
+    atoms 4-6  entry C          line    68 file /Users/jonathonmisiewicz/psi4/objdir/stage/share/psi4/basis/3-21g.gbs 
+    atoms 7-10 entry H          line    21 file /Users/jonathonmisiewicz/psi4/objdir/stage/share/psi4/basis/3-21g.gbs 
+
+
+         ---------------------------------------------------------
+                                   SCF
+               by Justin Turney, Rob Parrish, Andy Simmonett
+                          and Daniel G. A. Smith
+                              RHF Reference
+                        1 Threads,    500 MiB Core
+         ---------------------------------------------------------
+
+  ==> Geometry <==
+
+    Molecular point group: cs
+    Full point group: Cs
+
+    Geometry (in Angstrom), charge = 2, multiplicity = 1:
+
+       Center              X                  Y                   Z               Mass       
+    ------------   -----------------  -----------------  -----------------  -----------------
+         CD          -0.005837361987     1.291676487638     0.000000000000   113.903365090000
+         N           -0.005837361987    -0.968324575862     0.000000000000    14.003074004430
+         N            0.679606358313    -3.056358998262     0.000000000000    14.003074004430
+         C           -0.681890692287    -3.093392954262     0.000000000000    12.000000000000
+         C           -1.091077837287    -1.799555221762     0.000000000000    12.000000000000
+         C            1.038915025913    -1.768543717762     0.000000000000    12.000000000000
+         H           -1.237367324587    -4.009082442762     0.000000000000     1.007825032230
+         H           -2.094478418887    -1.419400747862     0.000000000000     1.007825032230
+         H            2.062912629613    -1.434838499762     0.000000000000     1.007825032230
+         H            1.307332735713    -3.883041562062     0.000000000000     1.007825032230
+
+  Running in cs symmetry.
+
+  Rotational constants: A =      0.32896  B =      0.03006  C =      0.02755 [cm^-1]
+  Rotational constants: A =   9861.94816  B =    901.30547  C =    825.83094 [MHz]
+  Nuclear repulsion =  435.839875272121731
+
+  Charge       = 2
+  Multiplicity = 1
+  Electrons    = 82
+  Nalpha       = 41
+  Nbeta        = 41
+
+  ==> Algorithm <==
+
+  SCF Algorithm Type is PK.
+  DIIS enabled.
+  MOM disabled.
+  Fractional occupation disabled.
+  Guess Type is CORE.
+  Energy threshold   = 1.00e-06
+  Density threshold  = 1.00e-06
+  Integral threshold = 1.00e-12
+
+  ==> Primary Basis <==
+
+  Basis Set: 3-21G
+    Blend: 3-21G
+    Number of shells: 47
+    Number of basis functions: 92
+    Number of Cartesian functions: 92
+    Spherical Harmonics?: false
+    Max angular momentum: 2
+
+  ==> Integral Setup <==
+
+  Using in-core PK algorithm.
+   Calculation information:
+      Number of atoms:                  10
+      Number of AO shells:              47
+      Number of primitives:             90
+      Number of atomic orbitals:        92
+      Number of basis functions:        92
+
+      Integral cutoff                 1.00e-12
+      Number of threads:                 1
+
+  Performing in-core PK
+  Using 18305562 doubles for integral storage.
+  We computed 473566 shell quartets total.
+  Whereas there are 636756 unique shell quartets.
+
+  ==> DiskJK: Disk-Based J/K Matrices <==
+
+    J tasked:                  Yes
+    K tasked:                  Yes
+    wK tasked:                  No
+    Memory [MiB]:              375
+    Schwarz Cutoff:          1E-12
+
+    OpenMP threads:              1
+
+  Minimum eigenvalue in the overlap matrix is 1.2361964450E-03.
+  Reciprocal condition number of the overlap matrix is 2.4933157904E-04.
+    Using symmetric orthogonalization.
+
+  ==> Pre-Iterations <==
+
+  SCF Guess: Core (One-Electron) Hamiltonian.
+
+   -------------------------------------------------------
+    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
+   -------------------------------------------------------
+     A'        71      71      31      31      31       0
+     A"        21      21      10      10      10       0
+   -------------------------------------------------------
+    Total      92      92      41      41      41       0
+   -------------------------------------------------------
+
+  ==> Iterations <==
+
+                        Total Energy        Delta E     RMS |[F,P]|
+
+    Occupation by irrep:
+             Ap   App 
+    DOCC [    32,    9 ]
+
+   @RHF iter   1: -5544.26200103442716   -5.54426e+03   4.70688e-01 ADIIS
+    Occupation by irrep:
+             Ap   App 
+    DOCC [    31,   10 ]
+
+   @RHF iter   2: -5405.84264418823113    1.38419e+02   1.31829e-01 ADIIS
+   @RHF iter   3: -5656.45992991362436   -2.50617e+02   3.84336e-02 ADIIS/DIIS
+   @RHF iter   4: -5641.45555526529643    1.50044e+01   5.37623e-02 ADIIS/DIIS
+   @RHF iter   5: -5662.24472376795075   -2.07892e+01   1.98472e-02 ADIIS/DIIS
+   @RHF iter   6: -5663.09571130533459   -8.50988e-01   4.13293e-03 ADIIS/DIIS
+   @RHF iter   7: -5663.13861803125565   -4.29067e-02   9.85657e-04 ADIIS/DIIS
+   @RHF iter   8: -5663.14254314299978   -3.92511e-03   3.36660e-04 ADIIS/DIIS
+   @RHF iter   9: -5663.14317898901209   -6.35846e-04   1.43721e-04 ADIIS/DIIS
+   @RHF iter  10: -5663.14335029095037   -1.71302e-04   6.19597e-05 DIIS
+   @RHF iter  11: -5663.14338715335361   -3.68624e-05   2.27677e-05 DIIS
+   @RHF iter  12: -5663.14339101239420   -3.85904e-06   9.38628e-06 DIIS
+   @RHF iter  13: -5663.14339136977378   -3.57380e-07   4.06514e-06 DIIS
+   @RHF iter  14: -5663.14339142666449   -5.68907e-08   8.63995e-07 DIIS
+  Energy and wave function converged.
+
+
+  ==> Post-Iterations <==
+
+    Orbital Energies [Eh]
+    ---------------------
+
+    Doubly Occupied:                                                      
+
+       1Ap  -950.424269     2Ap  -142.031616     3Ap  -131.759370  
+       1App -131.759266     4Ap  -131.758212     5Ap   -28.243002  
+       6Ap   -23.801438     2App  -23.801077     7Ap   -23.797321  
+       8Ap   -16.618283     3App  -16.618280     9Ap   -16.615530  
+       4App  -16.615341    10Ap   -16.614512    11Ap   -15.875185  
+      12Ap   -15.870037    13Ap   -11.591743    14Ap   -11.514651  
+      15Ap   -11.510266    16Ap    -4.964242    17Ap    -3.470805  
+       5App   -3.470050    18Ap    -3.464961    19Ap    -1.702769  
+      20Ap    -1.521611    21Ap    -1.337791    22Ap    -1.285906  
+       6App   -1.285790    23Ap    -1.284190    24Ap    -1.280676  
+       7App   -1.280193    25Ap    -1.152165    26Ap    -1.127968  
+      27Ap    -1.085009    28Ap    -0.939147     8App   -0.938544  
+      29Ap    -0.910232    30Ap    -0.901180    31Ap    -0.843037  
+       9App   -0.756723    10App   -0.637744  
+
+    Virtual:                                                              
+
+      32Ap    -0.415408    33Ap    -0.287178    11App   -0.280210  
+      34Ap    -0.201844    35Ap    -0.159375    12App   -0.140904  
+      36Ap    -0.109286    13App   -0.096374    14App   -0.067888  
+      37Ap    -0.054785    38Ap    -0.012916    39Ap     0.028805  
+      40Ap     0.071510    41Ap     0.074311    42Ap     0.127195  
+      43Ap     0.139216    44Ap     0.270871    45Ap     0.276395  
+      46Ap     0.400398    47Ap     0.454065    15App    0.651097  
+      48Ap     0.653485    49Ap     0.693732    16App    0.716518  
+      50Ap     0.724011    17App    0.773533    51Ap     0.787719  
+      52Ap     0.807943    53Ap     0.906222    54Ap     0.997719  
+      55Ap     1.004703    18App    1.006728    56Ap     1.067328  
+      57Ap     1.081526    19App    1.084151    58Ap     1.106776  
+      59Ap     1.114186    20App    1.134185    60Ap     1.225658  
+      61Ap     1.245200    21App    1.278763    62Ap     1.378567  
+      63Ap     1.523736    64Ap     1.668714    65Ap     1.681833  
+      66Ap     1.764780    67Ap     1.845571    68Ap     2.704777  
+      69Ap     2.777540    70Ap     4.719026    71Ap   210.651790  
+
+    Final Occupation by Irrep:
+             Ap   App 
+    DOCC [    31,   10 ]
+
+  @RHF Final Energy: -5663.14339142666449
+
+   => Energetics <=
+
+    Nuclear Repulsion Energy =            435.8398752721217306
+    One-Electron Energy =               -8653.0469385568540019
+    Two-Electron Energy =                2554.0636718580667548
+    Total Energy =                      -5663.1433914266654028
+
+Computation Completed
+
+
+Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]
+
+Properties computed using the SCF density matrix
+
+  Nuclear Dipole Moment: [e a0]
+     X:     0.1328      Y:   -31.9130      Z:     0.0000
+
+  Electronic Dipole Moment: [e a0]
+     X:     0.4983      Y:    32.6309      Z:     0.0000
+
+  Dipole Moment: [e a0]
+     X:     0.6311      Y:     0.7179      Z:     0.0000     Total:     0.9558
+
+  Dipole Moment: [D]
+     X:     1.6040      Y:     1.8246      Z:     0.0000     Total:     2.4294
+
+
+*** tstop() called on dhcp189-153.emerson.emory.edu at Mon Feb  7 15:26:24 2022
+Module time:
+	user time   =       1.81 seconds =       0.03 minutes
+	system time =       0.13 seconds =       0.00 minutes
+	total time  =          5 seconds =       0.08 minutes
+Total time:
+	user time   =       1.81 seconds =       0.03 minutes
+	system time =       0.13 seconds =       0.00 minutes
+	total time  =          5 seconds =       0.08 minutes
+    SCF Energy............................................................................PASSED
+
+    Psi4 stopped on: Monday, 07 February 2022 03:26PM
+    Psi4 wall time for execution: 0:00:05.59
+
+*** Psi4 exiting successfully. Buy a developer a beer!

psi4/source/tests/aediis-1/test_input.py

@@ -0,0 +1,6 @@
+from addons import *
+
+@ctest_labeler("scf;aediis")
+def test_aediis_1():
+    ctest_runner(__file__)
+

psi4/source/tests/aediis-2/CMakeLists.txt

@@ -0,0 +1,3 @@
+include(TestingMacros)
+
+add_regression_test(aediis-2 "psi;scf;aediis;ecp;ecpint;addon")

psi4/source/tests/aediis-2/input.dat

@@ -0,0 +1,19 @@
+#! EDIIS test case from 10.1063/1.1470195
+
+molecule {
+U
+F   1 1.98
+F   1 1.98  2  109.4712
+F   1 1.98  2  109.4712  3  120.0000
+F   1 1.98  2  109.4712  3 -120.0000
+}
+
+set guess gwh    # With this guess, un-accelerated DIIS will fail
+set scf_type pk
+set basis lanl2dz
+set scf_initial_accelerator ediis
+set orbital_optimizer_package internal
+set maxiter 28
+energy = energy('b3lyp')
+
+compare_values(-451.2300583940044021, energy, 6, "SCF Energy")

psi4/source/tests/aediis-2/output.ref

@@ -0,0 +1,369 @@
+
+    -----------------------------------------------------------------------
+          Psi4: An Open-Source Ab Initio Electronic Structure Package
+                               Psi4 1.6a1.dev43 
+
+                         Git: Rev {ediis_single_class} f12f63b dirty
+
+
+    D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
+    M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
+    A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
+    R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
+    J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
+    B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
+    K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
+    F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
+    J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
+
+                            Additional Code Authors
+    E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
+    J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
+    P. Verma, M. H. Lechner, and A. Jiang
+
+             Previous Authors, Complete List of Code Contributors,
+                       and Citations for Specific Modules
+    https://github.com/psi4/psi4/blob/master/codemeta.json
+    https://github.com/psi4/psi4/graphs/contributors
+    http://psicode.org/psi4manual/master/introduction.html#citing-psifour
+
+    -----------------------------------------------------------------------
+
+
+    Psi4 started on: Monday, 07 February 2022 03:26PM
+
+    Process ID: 37041
+    Host:       dhcp189-153.emerson.emory.edu
+    PSIDATADIR: /Users/jonathonmisiewicz/psi4/objdir/stage/share/psi4
+    Memory:     500.0 MiB
+    Threads:    1
+    
+  ==> Input File <==
+
+--------------------------------------------------------------------------
+#! EDIIS test case from 10.1063/1.1470195
+
+molecule {
+U
+F   1 1.98
+F   1 1.98  2  109.4712
+F   1 1.98  2  109.4712  3  120.0000
+F   1 1.98  2  109.4712  3 -120.0000
+}
+
+set guess gwh    # With this guess, un-accelerated DIIS will fail
+set scf_type pk
+set basis lanl2dz
+set scf_initial_accelerator ediis
+set maxiter 28
+energy = energy('b3lyp')
+
+compare_values(-451.2300583940044021, energy, 6, "SCF Energy")
+--------------------------------------------------------------------------
+
+Scratch directory: /tmp/
+
+*** tstart() called on dhcp189-153.emerson.emory.edu
+*** at Mon Feb  7 15:26:25 2022
+
+   => Loading Basis Set <=
+
+    Name: LANL2DZ
+    Role: ORBITAL
+    Keyword: BASIS
+    atoms 1   entry U          line  1413 (ECP: line  3244) file /Users/jonathonmisiewicz/psi4/objdir/stage/share/psi4/basis/lanl2dz.gbs 
+    atoms 2-5 entry F          line   158 file /Users/jonathonmisiewicz/psi4/objdir/stage/share/psi4/basis/lanl2dz.gbs 
+
+    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!
+
+
+         ---------------------------------------------------------
+                                   SCF
+               by Justin Turney, Rob Parrish, Andy Simmonett
+                          and Daniel G. A. Smith
+                              RKS Reference
+                        1 Threads,    500 MiB Core
+         ---------------------------------------------------------
+
+  ==> Geometry <==
+
+    Molecular point group: cs
+    Full point group: C3v
+
+    Geometry (in Angstrom), charge = 0, multiplicity = 1:
+
+       Center              X                  Y                   Z               Mass       
+    ------------   -----------------  -----------------  -----------------  -----------------
+         U            0.000000000000    -0.000000122013     0.000000000000   238.050788400000
+         F            0.000000000000     1.979999877987     0.000000000000    18.998403162730
+         F           -0.933381070012    -0.659999449718     1.616663436084    18.998403162730
+         F           -0.933381070012    -0.659999449718    -1.616663436084    18.998403162730
+         F            1.866762140025    -0.659999449718     0.000000000000    18.998403162730
+
+  Running in cs symmetry.
+
+  Rotational constants: A =      0.08488  B =      0.08488  C =      0.08488 [cm^-1]
+  Rotational constants: A =   2544.49172  B =   2544.49172  C =   2544.49075 [MHz]
+  Nuclear repulsion =  214.240067353665864
+
+  Charge       = 0
+  Multiplicity = 1
+  Electrons    = 50
+  Nalpha       = 25
+  Nbeta        = 25
+
+  ==> Algorithm <==
+
+  SCF Algorithm Type is PK.
+  DIIS enabled.
+  MOM disabled.
+  Fractional occupation disabled.
+  Guess Type is GWH.
+  Energy threshold   = 1.00e-06
+  Density threshold  = 1.00e-06
+  Integral threshold = 1.00e-12
+
+  ==> Primary Basis <==
+
+  Basis Set: LANL2DZ
+    Blend: LANL2DZ
+    Number of shells: 30
+    Number of basis functions: 80
+    Number of Cartesian functions: 80
+    Spherical Harmonics?: false
+    Max angular momentum: 3
+
+  Core potential: LANL2DZ
+    Number of shells: 5
+    Number of ECP primitives: 36
+    Number of ECP core electrons: 78
+    Max angular momentum: 4
+
+  ==> DFT Potential <==
+
+   => LibXC <=
+
+    Version 5.1.5
+    S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002)
+
+   => Composite Functional: B3LYP <= 
+
+    B3LYP Hyb-GGA Exchange-Correlation Functional
+
+    P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001)
+
+    Deriv               =              1
+    GGA                 =           TRUE
+    Meta                =          FALSE
+
+    Exchange Hybrid     =           TRUE
+    MP2 Hybrid          =          FALSE
+
+   => Exchange Functionals <=
+
+    0.0800   Slater exchange
+    0.7200         Becke 88
+
+   => Exact (HF) Exchange <=
+
+    0.2000               HF 
+
+   => Correlation Functionals <=
+
+    0.1900   Vosko, Wilk & Nusair (VWN5_RPA)
+    0.8100   Lee, Yang & Parr
+
+   => LibXC Density Thresholds  <==
+
+    XC_HYB_GGA_XC_B3LYP:  1.00E-15 
+
+   => Molecular Quadrature <=
+
+    Radial Scheme          =       TREUTLER
+    Pruning Scheme         =           NONE
+    Nuclear Scheme         =       TREUTLER
+
+    BS radius alpha        =              1
+    Pruning alpha          =              1
+    Radial Points          =             75
+    Spherical Points       =            302
+    Total Points           =         108987
+    Total Blocks           =            891
+    Max Points             =            256
+    Max Functions          =             78
+    Weights Tolerance      =       1.00E-15
+
+  ==> Integral Setup <==
+
+  Using in-core PK algorithm.
+   Calculation information:
+      Number of atoms:                   5
+      Number of AO shells:              30
+      Number of primitives:             84
+      Number of atomic orbitals:        80
+      Number of basis functions:        80
+
+      Integral cutoff                 1.00e-12
+      Number of threads:                 1
+
+  Performing in-core PK
+  Using 10500840 doubles for integral storage.
+  We computed 93160 shell quartets total.
+  Whereas there are 108345 unique shell quartets.
+
+  ==> DiskJK: Disk-Based J/K Matrices <==
+
+    J tasked:                  Yes
+    K tasked:                  Yes
+    wK tasked:                  No
+    Memory [MiB]:              312
+    Schwarz Cutoff:          1E-12
+
+    OpenMP threads:              1
+
+  Cached 25.0% of DFT collocation blocks in 0.050 [GiB].
+
+  Minimum eigenvalue in the overlap matrix is 1.5971234085E-03.
+  Reciprocal condition number of the overlap matrix is 3.1564908807E-04.
+    Using symmetric orthogonalization.
+
+  ==> Pre-Iterations <==
+
+  SCF Guess: Generalized Wolfsberg-Helmholtz applied to core Hamiltonian.
+
+   -------------------------------------------------------
+    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
+   -------------------------------------------------------
+     A'        52      52      17      17      17       0
+     A"        28      28       8       8       8       0
+   -------------------------------------------------------
+    Total      80      80      25      25      25       0
+   -------------------------------------------------------
+
+  ==> Iterations <==
+
+                        Total Energy        Delta E     RMS |[F,P]|
+
+   @RKS iter   1:  -379.42867587807376   -3.79429e+02   2.32679e-01 EDIIS
+   @RKS iter   2:  -407.87341463702762   -2.84447e+01   8.25329e-02 DIIS/EDIIS
+   @RKS iter   3:  -374.41012263148116    3.34633e+01   2.22772e-01 EDIIS
+   @RKS iter   4:  -448.83230637361027   -7.44222e+01   3.33173e-02 DIIS/EDIIS
+   @RKS iter   5:  -421.45161588367597    2.73807e+01   1.60039e-01 EDIIS
+   @RKS iter   6:  -449.79009619113333   -2.83385e+01   3.55568e-02 DIIS/EDIIS
+   @RKS iter   7:  -446.61032231952311    3.17977e+00   6.46680e-02 DIIS/EDIIS
+   @RKS iter   8:  -451.16246441884323   -4.55214e+00   7.08904e-03 DIIS/EDIIS
+   @RKS iter   9:  -451.20289705480695   -4.04326e-02   4.31343e-03 DIIS/EDIIS
+   @RKS iter  10:  -451.22355636853416   -2.06593e-02   2.03674e-03 DIIS/EDIIS
+   @RKS iter  11:  -451.22803023583589   -4.47387e-03   1.10935e-03 DIIS/EDIIS
+   @RKS iter  12:  -451.22999726496096   -1.96703e-03   1.04385e-04 DIIS/EDIIS
+   @RKS iter  13:  -451.23002248627620   -2.52213e-05   3.92994e-05 DIIS
+   @RKS iter  14:  -451.23003198883669   -9.50256e-06   1.99836e-05 DIIS
+   @RKS iter  15:  -451.23003809681347   -6.10798e-06   1.37230e-05 DIIS
+   @RKS iter  16:  -451.23004335980005   -5.26299e-06   6.13905e-06 DIIS
+   @RKS iter  17:  -451.23004425849899   -8.98699e-07   3.93967e-06 DIIS
+   @RKS iter  18:  -451.23004453081825   -2.72319e-07   3.64447e-06 DIIS
+   @RKS iter  19:  -451.23004551956376   -9.88746e-07   3.43502e-06 DIIS
+   @RKS iter  20:  -451.23004702771721   -1.50815e-06   3.19401e-06 DIIS
+   @RKS iter  21:  -451.23004947931008   -2.45159e-06   2.87605e-06 DIIS
+   @RKS iter  22:  -451.23005419681141   -4.71750e-06   3.30326e-06 DIIS
+   @RKS iter  23:  -451.23005637963558   -2.18282e-06   2.46810e-06 DIIS
+   @RKS iter  24:  -451.23005646462258   -8.49870e-08   2.31800e-06 DIIS
+   @RKS iter  25:  -451.23005806600526   -1.60138e-06   3.03127e-06 DIIS
+   @RKS iter  26:  -451.23005813319020   -6.71849e-08   1.00537e-06 DIIS
+   @RKS iter  27:  -451.23005839400480   -2.60815e-07   8.79410e-07 DIIS
+  Energy and wave function converged.
+
+
+  ==> Post-Iterations <==
+
+   Electrons on quadrature grid:
+      Ntotal   =   49.9998528960 ; deviation = -1.471e-04 
+
+    Orbital Energies [Eh]
+    ---------------------
+
+    Doubly Occupied:                                                      
+
+       1Ap   -24.687693     1App  -24.685978     2Ap   -24.685978  
+       3Ap   -24.685951     4Ap    -1.884747     5Ap    -1.218145  
+       2App   -1.213613     6Ap    -1.213508     7Ap    -1.158191  
+       8Ap    -0.899037     9Ap    -0.898194     3App   -0.898143  
+      10Ap    -0.467109     4App   -0.463162    11Ap    -0.463147  
+      12Ap    -0.457673    13Ap    -0.452194     5App   -0.452153  
+       6App   -0.438161    14Ap    -0.438042     7App   -0.435466  
+      15Ap    -0.389189    16Ap    -0.388452     8App   -0.388423  
+      17Ap    -0.281859  
+
+    Virtual:                                                              
+
+      18Ap    -0.123268    19Ap    -0.117759     9App   -0.117066  
+      10App   -0.092520    20Ap    -0.091321    11App   -0.078580  
+      21Ap     0.002612    22Ap     0.030613    12App    0.030653  
+      23Ap     0.031306    24Ap     0.070820    13App    0.070835  
+      25Ap     0.142724    14App    0.146935    26Ap     0.146943  
+      27Ap     0.238703    28Ap     0.335243    15App    0.341054  
+      29Ap     0.341125    30Ap     0.630118    31Ap     0.630304  
+      16App    0.630365    17App    0.653344    32Ap     0.653347  
+      18App    0.815503    33Ap     0.815642    19App    0.818545  
+      34Ap     0.932989    35Ap     0.934750    20App    0.934787  
+      36Ap     0.954694    37Ap     0.979294    21App    0.982219  
+      38Ap     0.982302    39Ap     1.011741    22App    1.050049  
+      40Ap     1.050082    41Ap     1.659310    42Ap     1.678852  
+      23App    1.707104    43Ap     1.707620    24App    1.821873  
+      44Ap     1.822684    25App    1.834797    45Ap     2.124499  
+      46Ap     2.138768    26App    2.138782    47Ap     2.451575  
+      48Ap     2.557965    27App    2.572455    49Ap     2.572890  
+      28App    9.341790    50Ap     9.342591    51Ap     9.344576  
+      52Ap     9.853956  
+
+    Final Occupation by Irrep:
+             Ap   App 
+    DOCC [    17,    8 ]
+
+  @RKS Final Energy:  -451.23005839400480
+
+   => Energetics <=
+
+    Nuclear Repulsion Energy =            214.2400673536658644
+    One-Electron Energy =               -1075.5540496065634670
+    Two-Electron Energy =                 449.3384716544720732
+    DFT Exchange-Correlation Energy =     -39.2545477955792563
+    Empirical Dispersion Energy =           0.0000000000000000
+    VV10 Nonlocal Energy =                  0.0000000000000000
+    Total Energy =                       -451.2300583940048000
+
+Computation Completed
+
+
+Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]
+
+Properties computed using the SCF density matrix
+
+  Nuclear Dipole Moment: [e a0]
+     X:    -0.0000      Y:     0.0000      Z:     0.0000
+
+  Electronic Dipole Moment: [e a0]
+     X:     0.1220      Y:    -0.0479      Z:     0.0000
+
+  Dipole Moment: [e a0]
+     X:     0.1220      Y:    -0.0478      Z:     0.0000     Total:     0.1311
+
+  Dipole Moment: [D]
+     X:     0.3102      Y:    -0.1216      Z:     0.0000     Total:     0.3332
+
+
+*** tstop() called on dhcp189-153.emerson.emory.edu at Mon Feb  7 15:26:50 2022
+Module time:
+	user time   =      24.32 seconds =       0.41 minutes
+	system time =       0.29 seconds =       0.00 minutes
+	total time  =         25 seconds =       0.42 minutes
+Total time:
+	user time   =      24.32 seconds =       0.41 minutes
+	system time =       0.29 seconds =       0.00 minutes
+	total time  =         25 seconds =       0.42 minutes
+    SCF Energy............................................................................PASSED
+
+    Psi4 stopped on: Monday, 07 February 2022 03:26PM
+    Psi4 wall time for execution: 0:00:24.73
+
+*** Psi4 exiting successfully. Buy a developer a beer!

psi4/source/tests/aediis-2/test_input.py

@@ -0,0 +1,7 @@
+from addons import *
+
+@uusing("ecpint")
+@ctest_labeler("scf;aediis;ecp")
+def test_aediis_2():
+    ctest_runner(__file__)
+

psi4/source/tests/ao-casscf-sp/CMakeLists.txt

@@ -0,0 +1,3 @@
+include(TestingMacros)
+
+add_regression_test(ao-casscf-sp "psi;quicktests;casscf;noc1")

psi4/source/tests/ao-casscf-sp/input.dat

@@ -0,0 +1,21 @@
+#! CASSCF/6-31G** energy point
+
+molecule {
+O
+H 1 1.00
+H 1 1.00 2 103.1
+}
+
+set {
+    basis           6-31G**
+    reference       rhf
+    restricted_docc [1, 0, 0, 0]
+    active          [3, 0, 1, 2] 
+    scf_type        direct
+    mcscf_type      ao
+}
+
+casscf_energy = energy('casscf')
+
+compare_values(-76.017296555283, psi4.variable("SCF TOTAL ENERGY"), 6, "SCF Energy")  #TEST
+compare_values(-76.073865006902, casscf_energy, 6, 'CASSCF Energy')  #TEST

psi4/source/tests/ao-casscf-sp/output.ref

@@ -0,0 +1,425 @@
+
+    -----------------------------------------------------------------------
+          Psi4: An Open-Source Ab Initio Electronic Structure Package
+                               Psi4 1.1rc3.dev5 
+
+                         Git: Rev {master} 3fbd859 
+
+
+    R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett,
+    A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov,
+    R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James,
+    H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard,
+    P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev,
+    F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill,
+    J. Chem. Theory Comput. in press (2017).
+    (doi: 10.1021/acs.jctc.7b00174)
+
+    -----------------------------------------------------------------------
+
+
+    Psi4 started on: Monday, 15 May 2017 03:33PM
+
+    Process ID:  12166
+    PSIDATADIR: /home/psilocaluser/gits/hrw-direct/objdir4/stage/usr/local/psi4/share/psi4
+    Memory:     500.0 MiB
+    Threads:    1
+    
+  ==> Input File <==
+
+--------------------------------------------------------------------------
+#! CASSCF/6-31G** energy point
+
+molecule {
+O
+H 1 1.00
+H 1 1.00 2 103.1
+}
+
+set {
+    basis           6-31G**
+    reference       rhf
+    restricted_docc [1, 0, 0, 0]
+    active          [3, 0, 1, 2] 
+    scf_type        direct
+    ints_tolerance  1e-14
+    mcscf_type      ao
+}
+
+casscf_energy = energy('casscf')
+
+compare_values(-76.017296555283, psi4.get_variable("SCF TOTAL ENERGY"), 6, "SCF Energy")  #TEST
+compare_values(-76.073865006902, casscf_energy, 6, 'CASSCF Energy')  #TEST
+--------------------------------------------------------------------------
+
+*** tstart() called on psinet
+*** at Mon May 15 15:33:58 2017
+
+   => Loading Basis Set <=
+
+    Name: 6-31G**
+    Role: ORBITAL
+    Keyword: BASIS
+    atoms 1   entry O          line   140 file /home/psilocaluser/gits/hrw-direct/objdir4/stage/usr/local/psi4/share/psi4/basis/6-31gss.gbs 
+    atoms 2-3 entry H          line    35 file /home/psilocaluser/gits/hrw-direct/objdir4/stage/usr/local/psi4/share/psi4/basis/6-31gss.gbs 
+
+    There are an even number of electrons - assuming singlet.
+    Specify the multiplicity in the molecule input block.
+
+
+         ---------------------------------------------------------
+                                   SCF
+            by Justin Turney, Rob Parrish, and Andy Simmonett
+                              RHF Reference
+                        1 Threads,    500 MiB Core
+         ---------------------------------------------------------
+
+  ==> Geometry <==
+
+    Molecular point group: c2v
+    Full point group: C2v
+
+    Geometry (in Angstrom), charge = 0, multiplicity = 1:
+
+       Center              X                  Y                   Z               Mass       
+    ------------   -----------------  -----------------  -----------------  -----------------
+           O          0.000000000000     0.000000000000    -0.069592187390    15.994914619560
+           H          0.000000000000    -0.783151105291     0.552239257844     1.007825032070
+           H          0.000000000000     0.783151105291     0.552239257844     1.007825032070
+
+  Running in c2v symmetry.
+
+  Rotational constants: A =     24.35462  B =     13.63610  C =      8.74166 [cm^-1]
+  Rotational constants: A = 730133.20983  B = 408800.03934  C = 262068.46197 [MHz]
+  Nuclear repulsion =    8.804686618639055
+
+  Charge       = 0
+  Multiplicity = 1
+  Electrons    = 10
+  Nalpha       = 5
+  Nbeta        = 5
+
+  ==> Algorithm <==
+
+  SCF Algorithm Type is DIRECT.
+  DIIS enabled.
+  MOM disabled.
+  Fractional occupation disabled.
+  Guess Type is SAD.
+  Energy threshold   = 1.00e-08
+  Density threshold  = 1.00e-08
+  Integral threshold = 1.00e-14
+
+  ==> Primary Basis <==
+
+  Basis Set: 6-31G**
+    Blend: 6-31G**
+    Number of shells: 12
+    Number of basis function: 25
+    Number of Cartesian functions: 25
+    Spherical Harmonics?: false
+    Max angular momentum: 2
+
+   => Loading Basis Set <=
+
+    Name: (6-31G** AUX)
+    Role: JKFIT
+    Keyword: DF_BASIS_SCF
+    atoms 1   entry O          line   220 file /home/psilocaluser/gits/hrw-direct/objdir4/stage/usr/local/psi4/share/psi4/basis/cc-pvdz-jkfit.gbs 
+    atoms 2-3 entry H          line    50 file /home/psilocaluser/gits/hrw-direct/objdir4/stage/usr/local/psi4/share/psi4/basis/cc-pvdz-jkfit.gbs 
+
+  ==> Pre-Iterations <==
+
+   -------------------------------------------------------
+    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
+   -------------------------------------------------------
+     A1        12      12       0       0       0       0
+     A2         2       2       0       0       0       0
+     B1         4       4       0       0       0       0
+     B2         7       7       0       0       0       0
+   -------------------------------------------------------
+    Total      25      25       5       5       5       0
+   -------------------------------------------------------
+
+  Starting with a DF guess...
+
+  ==> Integral Setup <==
+
+  ==> DFJK: Density-Fitted J/K Matrices <==
+
+    J tasked:                  Yes
+    K tasked:                  Yes
+    wK tasked:                  No
+    OpenMP threads:              1
+    Integrals threads:           1
+    Memory (MB):               375
+    Algorithm:                Core
+    Integral Cache:           NONE
+    Schwarz Cutoff:          1E-14
+    Fitting Condition:       1E-12
+
+   => Auxiliary Basis Set <=
+
+  Basis Set: (6-31G** AUX)
+    Blend: CC-PVDZ-JKFIT
+    Number of shells: 42
+    Number of basis function: 131
+    Number of Cartesian functions: 131
+    Spherical Harmonics?: false
+    Max angular momentum: 3
+
+  Minimum eigenvalue in the overlap matrix is 2.3361254517E-02.
+  Using Symmetric Orthogonalization.
+
+  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
+
+  ==> Iterations <==
+
+                           Total Energy        Delta E     RMS |[F,P]|
+
+   @DF-RHF iter   0:   -75.92410988811301   -7.59241e+01   1.07940e-01 
+   @DF-RHF iter   1:   -75.97897018525356   -5.48603e-02   1.96991e-02 
+   @DF-RHF iter   2:   -76.00832996890546   -2.93598e-02   1.05049e-02 DIIS
+   @DF-RHF iter   3:   -76.01656182645057   -8.23186e-03   1.70357e-03 DIIS
+   @DF-RHF iter   4:   -76.01717477420485   -6.12948e-04   5.42585e-04 DIIS
+   @DF-RHF iter   5:   -76.01725612801941   -8.13538e-05   1.06564e-04 DIIS
+   @DF-RHF iter   6:   -76.01725989624983   -3.76823e-06   1.66204e-05 DIIS
+   @DF-RHF iter   7:   -76.01725998148453   -8.52347e-08   2.73797e-06 DIIS
+   @DF-RHF iter   8:   -76.01725998333121   -1.84669e-09   3.49212e-07 DIIS
+   @DF-RHF iter   9:   -76.01725998335534   -2.41300e-11   3.01381e-08 DIIS
+   @DF-RHF iter  10:   -76.01725998335550   -1.56319e-13   3.47380e-09 DIIS
+
+  DF guess converged.
+
+  ==> Integral Setup <==
+
+  ==> DirectJK: Integral-Direct J/K Matrices <==
+
+    J tasked:                  Yes
+    K tasked:                  Yes
+    wK tasked:                  No
+    Integrals threads:           1
+    Schwarz Cutoff:          1E-14
+
+   @RHF iter  11:   -76.01729654369265   -3.65603e-05   1.19915e-05 DIIS
+   @RHF iter  12:   -76.01729655497036   -1.12777e-08   1.64018e-06 DIIS
+   @RHF iter  13:   -76.01729655525894   -2.88580e-10   4.89638e-07 DIIS
+   @RHF iter  14:   -76.01729655528000   -2.10605e-11   1.68504e-07 DIIS
+   @RHF iter  15:   -76.01729655528293   -2.92744e-12   4.58675e-08 DIIS
+   @RHF iter  16:   -76.01729655528317   -2.41585e-13   5.21154e-09 DIIS
+
+  ==> Post-Iterations <==
+
+    Orbital Energies (a.u.)
+    -----------------------
+
+    Doubly Occupied:                                                      
+
+       1A1   -20.569000     2A1    -1.320609     1B2    -0.678724  
+       3A1    -0.563930     1B1    -0.495004  
+
+    Virtual:                                                              
+
+       4A1     0.202466     2B2     0.292719     3B2     0.981164  
+       5A1     1.056318     6A1     1.129179     2B1     1.168639  
+       4B2     1.294985     7A1     1.413596     1A2     1.802875  
+       8A1     1.806916     3B1     1.918871     9A1     2.513248  
+       5B2     2.537822     6B2     2.713577     2A2     2.921065  
+       4B1     2.947486    10A1     3.291755    11A1     3.620730  
+       7B2     3.874917    12A1     4.077740  
+
+    Final Occupation by Irrep:
+             A1    A2    B1    B2 
+    DOCC [     3,    0,    1,    1 ]
+
+  Energy converged.
+
+  @RHF Final Energy:   -76.01729655528317
+
+   => Energetics <=
+
+    Nuclear Repulsion Energy =              8.8046866186390549
+    One-Electron Energy =                -122.3894315046517676
+    Two-Electron Energy =                  37.5674483307295546
+    DFT Exchange-Correlation Energy =       0.0000000000000000
+    Empirical Dispersion Energy =           0.0000000000000000
+    PCM Polarization Energy =               0.0000000000000000
+    EFP Energy =                            0.0000000000000000
+    Total Energy =                        -76.0172965552831670
+
+
+
+Properties will be evaluated at   0.000000,   0.000000,   0.000000 Bohr
+
+Properties computed using the SCF density matrix
+
+  Nuclear Dipole Moment: (a.u.)
+     X:     0.0000      Y:    -0.0000      Z:     1.0351
+
+  Electronic Dipole Moment: (a.u.)
+     X:     0.0000      Y:     0.0000      Z:    -0.1532
+
+  Dipole Moment: (a.u.)
+     X:     0.0000      Y:    -0.0000      Z:     0.8819     Total:     0.8819
+
+  Dipole Moment: (Debye)
+     X:     0.0000      Y:    -0.0000      Z:     2.2414     Total:     2.2414
+
+
+*** tstop() called on psinet at Mon May 15 15:33:58 2017
+Module time:
+	user time   =       0.61 seconds =       0.01 minutes
+	system time =       0.02 seconds =       0.00 minutes
+	total time  =          0 seconds =       0.00 minutes
+Total time:
+	user time   =       0.61 seconds =       0.01 minutes
+	system time =       0.02 seconds =       0.00 minutes
+	total time  =          0 seconds =       0.00 minutes
+
+         ---------------------------------------------------------
+                Multi-Configurational Self-Consistent Field
+                            (a 'D E T C I' module)
+
+                 Daniel G. A. Smith, C. David Sherrill, and
+                              Matt L. Leininger
+         ---------------------------------------------------------
+
+
+   ==> Parameters <==
+
+    EX LEVEL       =        8      H0 BLOCKSIZE  =     1000
+    VAL EX LEVEL   =        0      H0 GUESS SIZE =     1000
+    H0COUPLINGSIZE =        0      H0 COUPLING   =       NO
+    MAXITER        =       12      NUM PRINT     =       20
+    NUM ROOTS      =        1      ICORE         =        1
+    PRINT LVL      =        1      FCI           =      YES
+    R CONV         = 1.00e-07      MIXED         =      YES
+    E CONV         = 1.00e-06      MIXED4        =      YES
+    R4S            =       NO      REPL OTF      =       NO
+    DIAG METHOD    =      SEM      FOLLOW ROOT   =        0
+    PRECONDITIONER = DAVIDSON      UPDATE        = DAVIDSON
+    S              =   0.0000      Ms0           =      YES
+    GUESS VECTOR   =  H0BLOCK      OPENTYPE      =     NONE
+    COLLAPSE SIZE  =        1      HD AVG        = EVANGELISTI
+    MAX NUM VECS   =       13      REF SYM       =     AUTO
+    IOPEN        =       NO
+
+    EX ALLOW       =  1  1  1  1  1  1  1  1 
+    STATE AVERAGE  =  0(1.00) 
+
+   ==> CI Orbital and Space information <==
+
+   ------------------------------------------------------
+               Space    Total    A1    A2    B1    B2
+   ------------------------------------------------------
+                 Nso       25    12     2     4     7
+                 Nmo       25    12     2     4     7
+               Ndocc        5     3     0     1     1
+               Nsocc        0     0     0     0     0
+   ------------------------------------------------------
+                        MCSCF Spaces
+   ------------------------------------------------------
+         Frozen DOCC        0     0     0     0     0
+     Restricted DOCC        1     1     0     0     0
+              Active        6     3     0     1     2
+     Restricted UOCC       18     8     2     3     5
+         Frozen UOCC        0     0     0     0     0
+   ------------------------------------------------------
+
+   ==> Setting up CI strings <==
+
+    There are 15 alpha and 15 beta strings
+    The CI space requires 65 (6.50E+01) determinants and 4 blocks
+
+   ==> Setting up MCSCF integrals <==
+
+  ==> DirectJK: Integral-Direct J/K Matrices <==
+
+    J tasked:                  Yes
+    K tasked:                  Yes
+    wK tasked:                  No
+    Integrals threads:           1
+    Schwarz Cutoff:          1E-14
+
+
+   ==> Starting AO-MCSCF iterations <==
+
+           Iter         Total Energy       Delta E   Orb RMS    CI RMS  NCI NORB
+   @AO-MCSCF  1:    -76.029934009734   -1.2637e-02  9.04e-03  1.60e-13    1    1  Initial CI
+      Warning! Maxstep = 0.55, scaling to 0.50
+   @AO-MCSCF  2:    -76.068885953821   -3.8952e-02  1.23e-02  4.32e-06    6    1  TS
+   @AO-MCSCF  3:    -76.073040127616   -4.1542e-03  3.93e-03  5.91e-06    5    1  TS
+   @AO-MCSCF  4:    -76.073656503594   -6.1638e-04  1.53e-03  2.29e-06    5    1  TS, DIIS
+   @AO-MCSCF  5:    -76.073780479327   -1.2398e-04  8.08e-04  1.03e-06    5    1  TS, DIIS
+   @AO-MCSCF  6:    -76.073828359195   -4.7880e-05  6.25e-04  1.39e-07    6    1  TS, DIIS
+   @AO-MCSCF  7:    -76.073838210531   -9.8513e-06  3.65e-04  3.46e-07    5    1  TS, DIIS
+   @AO-MCSCF  8:    -76.073845360940   -7.1504e-06  3.04e-04  3.07e-07    5    1  TS, DIIS
+   @AO-MCSCF  9:    -76.073856517605   -1.1157e-05  2.65e-04  3.04e-08    6    1  TS, DIIS
+   @AO-MCSCF 10:    -76.073860717357   -4.1998e-06  2.24e-04  1.25e-07    5    1  TS, DIIS
+   @AO-MCSCF 11:    -76.073864559011   -3.8417e-06  5.38e-05  3.05e-08    6    1  TS, DIIS
+   @AO-MCSCF 12:    -76.073864989525   -4.3051e-07  7.85e-06  1.70e-08    6    1  TS, DIIS
+   @AO-MCSCF 13:    -76.073864997085   -7.5608e-09  4.57e-06  4.77e-09    6    1  TS, DIIS
+
+          @AO-MCSCF has converged!
+
+   @AO-MCSCF Final Energy:  -76.073864997085366
+
+   ==> Energetics <==
+
+    SCF energy =          -76.017296555283167
+    Total MCSCF energy =  -76.073864997085366
+
+   ==> MCSCF root 0 information <==
+
+    MCSCF Root 0 energy =   -76.073864997085366
+
+   Active Space Natural occupation numbers:
+
+        B1   1.999341        A1   1.998803        A1   1.976077
+        B2   1.973937        B2   0.026627        A1   0.025215
+
+   The 20 most important determinants:
+
+    *   1    0.986888  (    3,    3)  2A1X 3A1X 1B1X 1B2X 
+    *   2   -0.080316  (    6,    6)  2A1X 3A1X 1B1X 2B2X 
+    *   3   -0.052824  (    4,    4)  2A1X 4A1X 1B1X 1B2X 
+    *   4    0.051091  (    4,    6)  2A1X 3A1B 4A1A 1B1X 1B2A 2B2B 
+    *   5    0.051091  (    6,    4)  2A1X 3A1A 4A1B 1B1X 1B2B 2B2A 
+    *   6   -0.032191  (    4,    5)  2A1A 3A1B 4A1X 1B1X 1B2X 
+    *   7   -0.032191  (    5,    4)  2A1B 3A1A 4A1X 1B1X 1B2X 
+    *   8    0.031040  (    5,    6)  2A1B 3A1X 4A1A 1B1X 1B2A 2B2B 
+    *   9    0.031040  (    6,    5)  2A1A 3A1X 4A1B 1B1X 1B2B 2B2A 
+    *  10   -0.030841  (    9,    9)  2A1X 3A1X 4A1X 1B1X 
+    *  11   -0.030043  (    5,    5)  3A1X 4A1X 1B1X 1B2X 
+    *  12   -0.028945  (   10,   10)  2A1X 1B1X 1B2X 2B2X 
+    *  13   -0.026536  (    9,   10)  2A1X 3A1A 4A1A 1B1X 1B2B 2B2B 
+    *  14   -0.026536  (   10,    9)  2A1X 3A1B 4A1B 1B1X 1B2A 2B2A 
+    *  15    0.024555  (    3,    7)  2A1X 3A1A 4A1B 1B1X 1B2A 2B2B 
+    *  16    0.024555  (    7,    3)  2A1X 3A1B 4A1A 1B1X 1B2B 2B2A 
+    *  17   -0.019858  (    9,   11)  2A1A 3A1X 4A1A 1B1X 1B2B 2B2B 
+    *  18   -0.019858  (   11,    9)  2A1B 3A1X 4A1B 1B1X 1B2A 2B2A 
+    *  19   -0.017602  (   11,   11)  3A1X 1B1X 1B2X 2B2X 
+    *  20   -0.015801  (   13,   13)  2A1X 3A1X 4A1X 1B2X 
+
+
+
+Properties will be evaluated at   0.000000,   0.000000,   0.000000 Bohr
+
+Properties computed using the CASSCF density matrix
+
+  Nuclear Dipole Moment: (a.u.)
+     X:     0.0000      Y:    -0.0000      Z:     1.0351
+
+  Electronic Dipole Moment: (a.u.)
+     X:     0.0000      Y:     0.0000      Z:    -0.2208
+
+  Dipole Moment: (a.u.)
+     X:     0.0000      Y:    -0.0000      Z:     0.8142     Total:     0.8142
+
+  Dipole Moment: (Debye)
+     X:     0.0000      Y:    -0.0000      Z:     2.0696     Total:     2.0696
+
+	SCF Energy........................................................PASSED
+	CASSCF Energy.....................................................PASSED
+
+*** Psi4 exiting successfully. Buy a developer a beer!

psi4/source/tests/ao-casscf-sp/test_input.py

@@ -0,0 +1,6 @@
+from addons import *
+
+@ctest_labeler("quick;casscf;noc1")
+def test_ao_casscf_sp():
+    ctest_runner(__file__)
+

psi4/source/tests/ao-dfcasscf-sp/CMakeLists.txt

@@ -0,0 +1,3 @@
+include(TestingMacros)
+
+add_regression_test(ao-dfcasscf-sp "psi;quicktests;casscf;noc1")

psi4/source/tests/ao-dfcasscf-sp/input.dat

@@ -0,0 +1,22 @@
+#! CASSCF/6-31G** energy point
+
+molecule {
+O
+H 1 1.00
+H 1 1.00 2 103.1
+}
+
+set {
+    basis           6-31G**
+    df_basis_scf    cc-pvdz-jkfit
+    reference       rhf
+    frozen_docc     [1, 0, 0, 0]
+    active          [3, 0, 1, 2] 
+    scf_type        df
+    mcscf_type      ao
+}
+
+casscf_energy = energy('casscf')
+
+compare_values(-76.017259983350470, psi4.variable("SCF TOTAL ENERGY"), 6, "SCF Energy")  #TEST
+compare_values(-76.073736807922970, casscf_energy, 6, 'AO-DFCASSCF Energy')  #TEST

psi4/source/tests/ao-dfcasscf-sp/output.ref

@@ -0,0 +1,415 @@
+
+    -----------------------------------------------------------------------
+          Psi4: An Open-Source Ab Initio Electronic Structure Package
+                               Psi4 1.1rc3.dev5 
+
+                         Git: Rev {master} 3fbd859 
+
+
+    R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett,
+    A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov,
+    R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James,
+    H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard,
+    P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev,
+    F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill,
+    J. Chem. Theory Comput. in press (2017).
+    (doi: 10.1021/acs.jctc.7b00174)
+
+    -----------------------------------------------------------------------
+
+
+    Psi4 started on: Monday, 15 May 2017 03:35PM
+
+    Process ID:  13624
+    PSIDATADIR: /home/psilocaluser/gits/hrw-direct/objdir4/stage/usr/local/psi4/share/psi4
+    Memory:     500.0 MiB
+    Threads:    1
+    
+  ==> Input File <==
+
+--------------------------------------------------------------------------
+#! CASSCF/6-31G** energy point
+
+molecule {
+O
+H 1 1.00
+H 1 1.00 2 103.1
+}
+
+set {
+    basis           6-31G**
+    df_basis_scf    cc-pvdz-jkfit
+    reference       rhf
+    frozen_docc     [1, 0, 0, 0]
+    active          [3, 0, 1, 2] 
+    scf_type        df
+    mcscf_type      ao
+}
+
+casscf_energy = energy('casscf')
+
+compare_values(-76.017259983350470, psi4.get_variable("SCF TOTAL ENERGY"), 6, "SCF Energy")  #TEST
+compare_values(-76.073736807922970, casscf_energy, 6, 'AO-DFCASSCF Energy')  #TEST
+--------------------------------------------------------------------------
+
+*** tstart() called on psinet
+*** at Mon May 15 15:35:28 2017
+
+   => Loading Basis Set <=
+
+    Name: 6-31G**
+    Role: ORBITAL
+    Keyword: BASIS
+    atoms 1   entry O          line   140 file /home/psilocaluser/gits/hrw-direct/objdir4/stage/usr/local/psi4/share/psi4/basis/6-31gss.gbs 
+    atoms 2-3 entry H          line    35 file /home/psilocaluser/gits/hrw-direct/objdir4/stage/usr/local/psi4/share/psi4/basis/6-31gss.gbs 
+
+    There are an even number of electrons - assuming singlet.
+    Specify the multiplicity in the molecule input block.
+
+
+         ---------------------------------------------------------
+                                   SCF
+            by Justin Turney, Rob Parrish, and Andy Simmonett
+                              RHF Reference
+                        1 Threads,    500 MiB Core
+         ---------------------------------------------------------
+
+  ==> Geometry <==
+
+    Molecular point group: c2v
+    Full point group: C2v
+
+    Geometry (in Angstrom), charge = 0, multiplicity = 1:
+
+       Center              X                  Y                   Z               Mass       
+    ------------   -----------------  -----------------  -----------------  -----------------
+           O          0.000000000000     0.000000000000    -0.069592187390    15.994914619560
+           H          0.000000000000    -0.783151105291     0.552239257844     1.007825032070
+           H          0.000000000000     0.783151105291     0.552239257844     1.007825032070
+
+  Running in c2v symmetry.
+
+  Rotational constants: A =     24.35462  B =     13.63610  C =      8.74166 [cm^-1]
+  Rotational constants: A = 730133.20983  B = 408800.03934  C = 262068.46197 [MHz]
+  Nuclear repulsion =    8.804686618639055
+
+  Charge       = 0
+  Multiplicity = 1
+  Electrons    = 10
+  Nalpha       = 5
+  Nbeta        = 5
+
+  ==> Algorithm <==
+
+  SCF Algorithm Type is DF.
+  DIIS enabled.
+  MOM disabled.
+  Fractional occupation disabled.
+  Guess Type is SAD.
+  Energy threshold   = 1.00e-08
+  Density threshold  = 1.00e-08
+  Integral threshold = 0.00e+00
+
+  ==> Primary Basis <==
+
+  Basis Set: 6-31G**
+    Blend: 6-31G**
+    Number of shells: 12
+    Number of basis function: 25
+    Number of Cartesian functions: 25
+    Spherical Harmonics?: false
+    Max angular momentum: 2
+
+   => Loading Basis Set <=
+
+    Name: CC-PVDZ-JKFIT
+    Role: JKFIT
+    Keyword: DF_BASIS_SCF
+    atoms 1   entry O          line   220 file /home/psilocaluser/gits/hrw-direct/objdir4/stage/usr/local/psi4/share/psi4/basis/cc-pvdz-jkfit.gbs 
+    atoms 2-3 entry H          line    50 file /home/psilocaluser/gits/hrw-direct/objdir4/stage/usr/local/psi4/share/psi4/basis/cc-pvdz-jkfit.gbs 
+
+  ==> Pre-Iterations <==
+
+   -------------------------------------------------------
+    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
+   -------------------------------------------------------
+     A1        12      12       0       0       0       0
+     A2         2       2       0       0       0       0
+     B1         4       4       0       0       0       0
+     B2         7       7       0       0       0       0
+   -------------------------------------------------------
+    Total      25      25       5       5       5       0
+   -------------------------------------------------------
+
+  ==> Integral Setup <==
+
+  ==> DFJK: Density-Fitted J/K Matrices <==
+
+    J tasked:                  Yes
+    K tasked:                  Yes
+    wK tasked:                  No
+    OpenMP threads:              1
+    Integrals threads:           1
+    Memory (MB):               375
+    Algorithm:                Core
+    Integral Cache:           NONE
+    Schwarz Cutoff:          1E-12
+    Fitting Condition:       1E-12
+
+   => Auxiliary Basis Set <=
+
+  Basis Set: CC-PVDZ-JKFIT
+    Blend: CC-PVDZ-JKFIT
+    Number of shells: 42
+    Number of basis function: 131
+    Number of Cartesian functions: 131
+    Spherical Harmonics?: false
+    Max angular momentum: 3
+
+  Minimum eigenvalue in the overlap matrix is 2.3361254517E-02.
+  Using Symmetric Orthogonalization.
+
+  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
+
+  ==> Iterations <==
+
+                           Total Energy        Delta E     RMS |[F,P]|
+
+   @DF-RHF iter   0:   -75.92410988811301   -7.59241e+01   1.07940e-01 
+   @DF-RHF iter   1:   -75.97897018525356   -5.48603e-02   1.96991e-02 
+   @DF-RHF iter   2:   -76.00832996890546   -2.93598e-02   1.05049e-02 DIIS
+   @DF-RHF iter   3:   -76.01656182645057   -8.23186e-03   1.70357e-03 DIIS
+   @DF-RHF iter   4:   -76.01717477420485   -6.12948e-04   5.42585e-04 DIIS
+   @DF-RHF iter   5:   -76.01725612801941   -8.13538e-05   1.06564e-04 DIIS
+   @DF-RHF iter   6:   -76.01725989624983   -3.76823e-06   1.66204e-05 DIIS
+   @DF-RHF iter   7:   -76.01725998148453   -8.52347e-08   2.73797e-06 DIIS
+   @DF-RHF iter   8:   -76.01725998333121   -1.84669e-09   3.49212e-07 DIIS
+   @DF-RHF iter   9:   -76.01725998335534   -2.41300e-11   3.01381e-08 DIIS
+   @DF-RHF iter  10:   -76.01725998335550   -1.56319e-13   3.47380e-09 DIIS
+
+  ==> Post-Iterations <==
+
+    Orbital Energies (a.u.)
+    -----------------------
+
+    Doubly Occupied:                                                      
+
+       1A1   -20.569001     2A1    -1.320617     1B2    -0.678724  
+       3A1    -0.563921     1B1    -0.494994  
+
+    Virtual:                                                              
+
+       4A1     0.202464     2B2     0.292735     3B2     0.981214  
+       5A1     1.056373     6A1     1.129238     2B1     1.168666  
+       4B2     1.295134     7A1     1.413717     1A2     1.803418  
+       8A1     1.807591     3B1     1.919544     9A1     2.513656  
+       5B2     2.538563     6B2     2.713724     2A2     2.921723  
+       4B1     2.948260    10A1     3.292263    11A1     3.621690  
+       7B2     3.876039    12A1     4.078097  
+
+    Final Occupation by Irrep:
+             A1    A2    B1    B2 
+    DOCC [     3,    0,    1,    1 ]
+
+  Energy converged.
+
+  @DF-RHF Final Energy:   -76.01725998335550
+
+   => Energetics <=
+
+    Nuclear Repulsion Energy =              8.8046866186390549
+    One-Electron Energy =                -122.3893793598502810
+    Two-Electron Energy =                  37.5674327578557126
+    DFT Exchange-Correlation Energy =       0.0000000000000000
+    Empirical Dispersion Energy =           0.0000000000000000
+    PCM Polarization Energy =               0.0000000000000000
+    EFP Energy =                            0.0000000000000000
+    Total Energy =                        -76.0172599833555154
+
+
+
+Properties will be evaluated at   0.000000,   0.000000,   0.000000 Bohr
+
+Properties computed using the SCF density matrix
+
+  Nuclear Dipole Moment: (a.u.)
+     X:     0.0000      Y:    -0.0000      Z:     1.0351
+
+  Electronic Dipole Moment: (a.u.)
+     X:     0.0000      Y:     0.0000      Z:    -0.1531
+
+  Dipole Moment: (a.u.)
+     X:     0.0000      Y:    -0.0000      Z:     0.8820     Total:     0.8820
+
+  Dipole Moment: (Debye)
+     X:     0.0000      Y:    -0.0000      Z:     2.2417     Total:     2.2417
+
+
+*** tstop() called on psinet at Mon May 15 15:35:28 2017
+Module time:
+	user time   =       0.46 seconds =       0.01 minutes
+	system time =       0.02 seconds =       0.00 minutes
+	total time  =          0 seconds =       0.00 minutes
+Total time:
+	user time   =       0.46 seconds =       0.01 minutes
+	system time =       0.02 seconds =       0.00 minutes
+	total time  =          0 seconds =       0.00 minutes
+
+         ---------------------------------------------------------
+                Multi-Configurational Self-Consistent Field
+                            (a 'D E T C I' module)
+
+                 Daniel G. A. Smith, C. David Sherrill, and
+                              Matt L. Leininger
+         ---------------------------------------------------------
+
+
+   ==> Parameters <==
+
+    EX LEVEL       =        8      H0 BLOCKSIZE  =     1000
+    VAL EX LEVEL   =        0      H0 GUESS SIZE =     1000
+    H0COUPLINGSIZE =        0      H0 COUPLING   =       NO
+    MAXITER        =       12      NUM PRINT     =       20
+    NUM ROOTS      =        1      ICORE         =        1
+    PRINT LVL      =        1      FCI           =      YES
+    R CONV         = 1.00e-07      MIXED         =      YES
+    E CONV         = 1.00e-06      MIXED4        =      YES
+    R4S            =       NO      REPL OTF      =       NO
+    DIAG METHOD    =      SEM      FOLLOW ROOT   =        0
+    PRECONDITIONER = DAVIDSON      UPDATE        = DAVIDSON
+    S              =   0.0000      Ms0           =      YES
+    GUESS VECTOR   =  H0BLOCK      OPENTYPE      =     NONE
+    COLLAPSE SIZE  =        1      HD AVG        = EVANGELISTI
+    MAX NUM VECS   =       13      REF SYM       =     AUTO
+    IOPEN        =       NO
+
+    EX ALLOW       =  1  1  1  1  1  1  1  1 
+    STATE AVERAGE  =  0(1.00) 
+
+   ==> CI Orbital and Space information <==
+
+   ------------------------------------------------------
+               Space    Total    A1    A2    B1    B2
+   ------------------------------------------------------
+                 Nso       25    12     2     4     7
+                 Nmo       25    12     2     4     7
+               Ndocc        5     3     0     1     1
+               Nsocc        0     0     0     0     0
+   ------------------------------------------------------
+                        MCSCF Spaces
+   ------------------------------------------------------
+         Frozen DOCC        1     1     0     0     0
+     Restricted DOCC        0     0     0     0     0
+              Active        6     3     0     1     2
+     Restricted UOCC       18     8     2     3     5
+         Frozen UOCC        0     0     0     0     0
+   ------------------------------------------------------
+
+   ==> Setting up CI strings <==
+
+    There are 15 alpha and 15 beta strings
+    The CI space requires 65 (6.50E+01) determinants and 4 blocks
+
+   ==> Setting up MCSCF integrals <==
+
+  ==> DFJK: Density-Fitted J/K Matrices <==
+
+    J tasked:                  Yes
+    K tasked:                  Yes
+    wK tasked:                  No
+    OpenMP threads:              1
+    Integrals threads:           1
+    Memory (MB):              3200
+    Algorithm:                Core
+    Integral Cache:           NONE
+    Schwarz Cutoff:          1E-12
+    Fitting Condition:       1E-12
+
+   => Auxiliary Basis Set <=
+
+  Basis Set: CC-PVDZ-JKFIT
+    Blend: CC-PVDZ-JKFIT
+    Number of shells: 42
+    Number of basis function: 131
+    Number of Cartesian functions: 131
+    Spherical Harmonics?: false
+    Max angular momentum: 3
+
+
+   ==> Starting AO-MCSCF iterations <==
+
+           Iter         Total Energy       Delta E   Orb RMS    CI RMS  NCI NORB
+   @AO-MCSCF  1:    -76.029899529446   -1.2640e-02  9.95e-03  4.12e-13    1    1  Initial CI
+      Warning! Maxstep = 0.55, scaling to 0.50
+   @AO-MCSCF  2:    -76.068845827481   -3.8946e-02  1.36e-02  4.33e-06    6    1  TS
+   @AO-MCSCF  3:    -76.072987630152   -4.1418e-03  4.26e-03  5.98e-06    5    1  TS
+   @AO-MCSCF  4:    -76.073590981076   -6.0335e-04  1.58e-03  2.25e-06    5    1  TS, DIIS
+   @AO-MCSCF  5:    -76.073703447507   -1.1247e-04  7.74e-04  1.04e-06    5    1  TS, DIIS
+   @AO-MCSCF  6:    -76.073730434167   -2.6987e-05  4.21e-04  1.94e-07    6    1  TS, DIIS
+   @AO-MCSCF  7:    -76.073736034761   -5.6006e-06  1.43e-04  6.15e-08    6    1  TS, DIIS
+   @AO-MCSCF  8:    -76.073736733044   -6.9828e-07  4.02e-05  7.13e-08    5    1  TS, DIIS
+   @AO-MCSCF  9:    -76.073736806963   -7.3918e-08  7.97e-06  6.84e-09    6    1  TS, DIIS
+
+          @AO-MCSCF has converged!
+
+   @AO-MCSCF Final Energy:  -76.073736806962813
+
+   ==> Energetics <==
+
+    SCF energy =          -76.017259983355515
+    Total MCSCF energy =  -76.073736806962813
+
+   ==> MCSCF root 0 information <==
+
+    MCSCF Root 0 energy =   -76.073736806962813
+
+   Active Space Natural occupation numbers:
+
+        B1   1.999335        A1   1.998790        A1   1.976041
+        B2   1.973893        B2   0.026705        A1   0.025236
+
+   The 20 most important determinants:
+
+    *   1   -0.986865  (    3,    3)  2A1X 3A1X 1B1X 1B2X 
+    *   2    0.080424  (    6,    6)  2A1X 3A1X 1B1X 2B2X 
+    *   3    0.052772  (    4,    4)  2A1X 4A1X 1B1X 1B2X 
+    *   4   -0.050987  (    4,    6)  2A1X 3A1B 4A1A 1B1X 1B2A 2B2B 
+    *   5   -0.050987  (    6,    4)  2A1X 3A1A 4A1B 1B1X 1B2B 2B2A 
+    *   6    0.032321  (    4,    5)  2A1A 3A1B 4A1X 1B1X 1B2X 
+    *   7    0.032321  (    5,    4)  2A1B 3A1A 4A1X 1B1X 1B2X 
+    *   8   -0.031201  (    5,    6)  2A1B 3A1X 4A1A 1B1X 1B2A 2B2B 
+    *   9   -0.031201  (    6,    5)  2A1A 3A1X 4A1B 1B1X 1B2B 2B2A 
+    *  10    0.030959  (    9,    9)  2A1X 3A1X 4A1X 1B1X 
+    *  11    0.029901  (    5,    5)  3A1X 4A1X 1B1X 1B2X 
+    *  12    0.029396  (   10,   10)  2A1X 1B1X 1B2X 2B2X 
+    *  13    0.026677  (    9,   10)  2A1X 3A1A 4A1A 1B1X 1B2B 2B2B 
+    *  14    0.026677  (   10,    9)  2A1X 3A1B 4A1B 1B1X 1B2A 2B2A 
+    *  15   -0.024310  (    3,    7)  2A1X 3A1A 4A1B 1B1X 1B2A 2B2B 
+    *  16   -0.024310  (    7,    3)  2A1X 3A1B 4A1A 1B1X 1B2B 2B2A 
+    *  17    0.019797  (    9,   11)  2A1A 3A1X 4A1A 1B1X 1B2B 2B2B 
+    *  18    0.019797  (   11,    9)  2A1B 3A1X 4A1B 1B1X 1B2A 2B2A 
+    *  19    0.017500  (   11,   11)  3A1X 1B1X 1B2X 2B2X 
+    *  20    0.015874  (   13,   13)  2A1X 3A1X 4A1X 1B2X 
+
+
+
+Properties will be evaluated at   0.000000,   0.000000,   0.000000 Bohr
+
+Properties computed using the CASSCF density matrix
+
+  Nuclear Dipole Moment: (a.u.)
+     X:     0.0000      Y:    -0.0000      Z:     1.0351
+
+  Electronic Dipole Moment: (a.u.)
+     X:     0.0000      Y:     0.0000      Z:    -0.2207
+
+  Dipole Moment: (a.u.)
+     X:     0.0000      Y:    -0.0000      Z:     0.8143     Total:     0.8143
+
+  Dipole Moment: (Debye)
+     X:     0.0000      Y:    -0.0000      Z:     2.0699     Total:     2.0699
+
+	SCF Energy........................................................PASSED
+	AO-DFCASSCF Energy................................................PASSED
+
+*** Psi4 exiting successfully. Buy a developer a beer!

psi4/source/tests/ao-dfcasscf-sp/test_input.py

@@ -0,0 +1,6 @@
+from addons import *
+
+@ctest_labeler("quick;casscf;noc1")
+def test_ao_dfcasscf_sp():
+    ctest_runner(__file__)
+

psi4/source/tests/basis-ecp/CMakeLists.txt

@@ -0,0 +1,3 @@
+include(TestingMacros)
+
+add_regression_test(basis-ecp "quicktests;ecp;ecpint;addon")

psi4/source/tests/basis-ecp/input.dat

@@ -0,0 +1,69 @@
+#! check mixing ECP and non-ECP orbital/fitting basis sets in a session
+
+memory 1000 mb
+
+set df_fitting_condition 1e-12
+
+molecule {
+-1 1
+ I
+}
+
+set basis def2-tzvppd
+
+ene, wfn = energy('scf', return_wfn=True)
+compare_integers(25, wfn.molecule().Z(0), "Zeff")  #TEST
+compare_integers(13, wfn.nalpha(), "nalpha")  #TEST
+compare_integers(28, wfn.basisset().n_ecp_core(), "n_ecp_core")  #TEST
+compare_values(-296.7441153128044107, ene, 5, "ecp basis")  #TEST
+
+clean()
+
+set basis 3-21g
+
+ene, wfn = energy('scf', return_wfn=True)
+compare_integers(53, wfn.molecule().Z(0), "Zeff")  #TEST
+compare_integers(27, wfn.nalpha(), "nalpha")  #TEST
+compare_integers(0, wfn.basisset().n_ecp_core(), "n_ecp_core")  #TEST
+compare_values(-6896.649171106428, ene, 5, "all e- basis after ecp")  #TEST
+
+clean()
+
+set basis def2-tzvppd
+set basis_guess true
+
+ene, wfn = energy('scf', return_wfn=True)
+compare_integers(25, wfn.molecule().Z(0), "Zeff")  #TEST
+compare_integers(13, wfn.nalpha(), "nalpha")  #TEST
+compare_integers(28, wfn.basisset().n_ecp_core(), "n_ecp_core")  #TEST
+compare_values(-296.7441153128044107, ene, 5, "cast-up with ecp after all e- basis")  #TEST
+
+clean()
+
+basis {
+   assign I def2-tzvppd
+}
+set basis_guess def2-SV(P)
+
+ene, wfn = energy('scf', return_wfn=True)
+compare_integers(25, wfn.molecule().Z(0), "Zeff")  #TEST
+compare_integers(13, wfn.nalpha(), "nalpha")  #TEST
+compare_integers(28, wfn.basisset().n_ecp_core(), "n_ecp_core")  #TEST
+compare_values(-296.7441153128044107, ene, 5, "cast-up with ecp custom basis and explicit basis_guess")  #TEST
+
+clean()
+
+set basis_guess 3-21g
+
+try:
+    energy('scf')
+except ValidationError as e:
+    compare_integers(True, 'ECP electrons will be a disaster' in str(e), 'caught bad cast-up basis')  #TEST
+
+
+# this won't work with basis_guess yet
+#basis {
+#   assign I def2-tzvppd
+#}
+
+

psi4/source/tests/basis-ecp/output.ref

@@ -0,0 +1,1178 @@
+
+    -----------------------------------------------------------------------
+          Psi4: An Open-Source Ab Initio Electronic Structure Package
+                               Psi4 1.3a2.dev406 
+
+                         Git: Rev {testpatching} 3141176 dirty
+
+
+    R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett,
+    A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov,
+    R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James,
+    H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard,
+    P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev,
+    F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill,
+    J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017).
+    (doi: 10.1021/acs.jctc.7b00174)
+
+
+                         Additional Contributions by
+    P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, and R. A. Shaw
+
+    -----------------------------------------------------------------------
+
+
+    Psi4 started on: Thursday, 24 January 2019 04:23AM
+
+    Process ID: 13807
+    Host:       psinet
+    PSIDATADIR: /home/psilocaluser/gits/hrw-quaternary/objdir37/stage/share/psi4
+    Memory:     500.0 MiB
+    Threads:    1
+    
+  ==> Input File <==
+
+--------------------------------------------------------------------------
+memory 1000 mb
+
+set df_fitting_condition 1e-12
+
+molecule {
+-1 1
+ I
+}
+
+set basis def2-tzvppd
+
+ene, wfn = energy('scf', return_wfn=True)
+compare_integers(25, wfn.molecule().Z(0), "Zeff")  #TEST
+compare_integers(13, wfn.nalpha(), "nalpha")  #TEST
+compare_integers(28, wfn.basisset().n_ecp_core(), "n_ecp_core")  #TEST
+compare_values(-296.7441153128044107, ene, 5, "ecp basis")  #TEST
+
+clean()
+
+set basis 3-21g
+
+ene, wfn = energy('scf', return_wfn=True)
+compare_integers(53, wfn.molecule().Z(0), "Zeff")  #TEST
+compare_integers(27, wfn.nalpha(), "nalpha")  #TEST
+compare_integers(0, wfn.basisset().n_ecp_core(), "n_ecp_core")  #TEST
+compare_values(-6896.649171106428, ene, 5, "all e- basis after ecp")  #TEST
+
+clean()
+
+set basis def2-tzvppd
+set basis_guess true
+
+ene, wfn = energy('scf', return_wfn=True)
+compare_integers(25, wfn.molecule().Z(0), "Zeff")  #TEST
+compare_integers(13, wfn.nalpha(), "nalpha")  #TEST
+compare_integers(28, wfn.basisset().n_ecp_core(), "n_ecp_core")  #TEST
+compare_values(-296.7441153128044107, ene, 5, "cast-up with ecp after all e- basis")  #TEST
+
+
+clean()
+
+set basis_guess 3-21g
+
+try:
+    energy('scf')
+except ValidationError as e:
+    compare_integers(True, 'ECP electrons will be a disaster' in str(e), 'caught bad cast-up basis')  #TEST
+
+
+# this won't work with basis_guess yet
+#basis {
+#   assign I def2-tzvppd
+#}
+
+
+--------------------------------------------------------------------------
+
+  Memory set to 953.674 MiB by Python driver.
+
+*** tstart() called on psinet
+*** at Thu Jan 24 04:23:05 2019
+
+   => Loading Basis Set <=
+
+    Name: DEF2-TZVPPD
+    Role: ORBITAL
+    Keyword: BASIS
+    atoms 1 entry I          line  2463 (ECP: line  3806) file /home/psilocaluser/gits/hrw-quaternary/objdir37/stage/share/psi4/basis/def2-tzvppd.gbs 
+
+    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!
+
+
+         ---------------------------------------------------------
+                                   SCF
+               by Justin Turney, Rob Parrish, Andy Simmonett
+                          and Daniel G. A. Smith
+                              RHF Reference
+                        1 Threads,    953 MiB Core
+         ---------------------------------------------------------
+
+  ==> Geometry <==
+
+    Molecular point group: d2h
+    Geometry (in Angstrom), charge = -1, multiplicity = 1:
+
+       Center              X                  Y                   Z               Mass       
+    ------------   -----------------  -----------------  -----------------  -----------------
+         I            0.000000000000     0.000000000000     0.000000000000   126.904471900000
+
+  Running in d2h symmetry.
+
+  Rotational constants: A = ************  B = ************  C = ************ [cm^-1]
+  Rotational constants: A = ************  B = ************  C = ************ [MHz]
+  Nuclear repulsion =    0.000000000000000
+
+  Charge       = -1
+  Multiplicity = 1
+  Electrons    = 26
+  Nalpha       = 13
+  Nbeta        = 13
+
+  ==> Algorithm <==
+
+  SCF Algorithm Type is DF.
+  DIIS enabled.
+  MOM disabled.
+  Fractional occupation disabled.
+  Guess Type is CORE.
+  Energy threshold   = 1.00e-06
+  Density threshold  = 1.00e-06
+  Integral threshold = 0.00e+00
+
+  ==> Primary Basis <==
+
+  Basis Set: DEF2-TZVPPD
+    Blend: DEF2-TZVPPD
+    Number of shells: 19
+    Number of basis function: 59
+    Number of Cartesian functions: 69
+    Spherical Harmonics?: true
+    Max angular momentum: 3
+
+  Core potential: DEF2-TZVPPD
+    Number of shells: 4
+    Number of ECP primitives: 29
+    Number of ECP core electrons: 28
+    Max angular momentum: 3
+
+   => Loading Basis Set <=
+
+    Name: (DEF2-TZVPPD AUX)
+    Role: JKFIT
+    Keyword: DF_BASIS_SCF
+    atoms 1 entry I          line  4985 file /home/psilocaluser/gits/hrw-quaternary/objdir37/stage/share/psi4/basis/def2-tzvpp-jkfit.gbs 
+
+  ==> Pre-Iterations <==
+
+   -------------------------------------------------------
+    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
+   -------------------------------------------------------
+     Ag        15      15       0       0       0       0
+     B1g        4       4       0       0       0       0
+     B2g        4       4       0       0       0       0
+     B3g        4       4       0       0       0       0
+     Au         2       2       0       0       0       0
+     B1u       10      10       0       0       0       0
+     B2u       10      10       0       0       0       0
+     B3u       10      10       0       0       0       0
+   -------------------------------------------------------
+    Total      59      59      13      13      13       0
+   -------------------------------------------------------
+
+  ==> Integral Setup <==
+
+  DFHelper Memory: AOs need 0.007 GiB; user supplied 0.698 GiB. Using in-core AOs.
+
+  ==> MemDFJK: Density-Fitted J/K Matrices <==
+
+    J tasked:                   Yes
+    K tasked:                   Yes
+    wK tasked:                   No
+    OpenMP threads:               1
+    Memory [MiB]:               715
+    Algorithm:                 Core
+    Schwarz Cutoff:           1E-12
+    Mask sparsity (%):       0.0000
+    Fitting Condition:        1E-12
+
+   => Auxiliary Basis Set <=
+
+  Basis Set: (DEF2-TZVPPD AUX)
+    Blend: DEF2-TZVPP-JKFIT
+    Number of shells: 46
+    Number of basis function: 218
+    Number of Cartesian functions: 309
+    Spherical Harmonics?: true
+    Max angular momentum: 5
+
+  Minimum eigenvalue in the overlap matrix is 5.3373279177E-03.
+  Using Symmetric Orthogonalization.
+
+  SCF Guess: Core (One-Electron) Hamiltonian.
+
+  ==> Iterations <==
+
+                           Total Energy        Delta E     RMS |[F,P]|
+
+    Occupation by irrep:
+             Ag   B1g   B2g   B3g    Au   B1u   B2u   B3u 
+    DOCC [     4,    1,    1,    1,    0,    2,    2,    2 ]
+
+   @DF-RHF iter   1:  -253.20740843935118   -2.53207e+02   3.63630e-01 DIIS
+   @DF-RHF iter   2:  -209.91938342982920    4.32880e+01   3.71860e-01 DIIS
+   @DF-RHF iter   3:  -294.19456744301675   -8.42752e+01   1.04398e-01 DIIS
+   @DF-RHF iter   4:  -296.66075126136491   -2.46618e+00   1.29413e-02 DIIS
+   @DF-RHF iter   5:  -296.74107588672905   -8.03246e-02   4.25032e-03 DIIS
+   @DF-RHF iter   6:  -296.74406507116748   -2.98918e-03   3.33021e-04 DIIS
+   @DF-RHF iter   7:  -296.74410566551188   -4.05943e-05   2.03465e-04 DIIS
+   @DF-RHF iter   8:  -296.74411511165891   -9.44615e-06   2.81949e-05 DIIS
+   @DF-RHF iter   9:  -296.74411531193368   -2.00275e-07   1.30224e-06 DIIS
+   @DF-RHF iter  10:  -296.74411531276610   -8.32415e-10   1.50107e-07 DIIS
+  Energy and wave function converged.
+
+
+  ==> Post-Iterations <==
+
+    Orbital Energies [Eh]
+    ---------------------
+
+    Doubly Occupied:                                                      
+
+       1Ag    -7.466365     1B1u   -5.314544     1B3u   -5.314544  
+       1B2u   -5.314544     2Ag    -2.008440     1B2g   -2.008440  
+       1B3g   -2.008440     1B1g   -2.008440     3Ag    -2.008440  
+       4Ag    -0.608994     2B2u   -0.127251     2B3u   -0.127251  
+       2B1u   -0.127251  
+
+    Virtual:                                                              
+
+       3B2u    0.180067     3B3u    0.180068     3B1u    0.180068  
+       5Ag     0.268018     6Ag     0.343436     2B2g    0.343436  
+       2B3g    0.343436     2B1g    0.343436     7Ag     0.343436  
+       4B2u    0.541592     4B3u    0.541592     4B1u    0.541592  
+       8Ag     0.714613     3B1g    0.714613     3B3g    0.714613  
+       3B2g    0.714613     9Ag     0.714613    10Ag     0.923218  
+       5B3u    1.385756     5B1u    1.385756     5B2u    1.385756  
+       1Au     1.385756     6B1u    1.385756     6B3u    1.385756  
+       6B2u    1.385756     7B1u    1.692594     7B3u    1.692594  
+       7B2u    1.692594    11Ag     2.026088     4B2g    2.026088  
+       4B3g    2.026088     4B1g    2.026088    12Ag     2.026088  
+       8B3u    3.747620     8B1u    3.747620     8B2u    3.747620  
+       2Au     3.747620     9B1u    3.747620     9B3u    3.747620  
+       9B2u    3.747620    13Ag     4.896069    10B1u   35.493109  
+      10B3u   35.493109    10B2u   35.493109    14Ag    43.685641  
+      15Ag   118.934649  
+
+    Final Occupation by Irrep:
+             Ag   B1g   B2g   B3g    Au   B1u   B2u   B3u 
+    DOCC [     4,    1,    1,    1,    0,    2,    2,    2 ]
+
+  @DF-RHF Final Energy:  -296.74411531276610
+
+   => Energetics <=
+
+    Nuclear Repulsion Energy =              0.0000000000000000
+    One-Electron Energy =                -524.6022991247680238
+    Two-Electron Energy =                 227.8581838120019256
+    Total Energy =                       -296.7441153127660982
+
+Computation Completed
+
+
+Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]
+
+Properties computed using the SCF density matrix
+
+  Nuclear Dipole Moment: [e a0]
+     X:     0.0000      Y:     0.0000      Z:     0.0000
+
+  Electronic Dipole Moment: [e a0]
+     X:     0.0000      Y:     0.0000      Z:     0.0000
+
+  Dipole Moment: [e a0]
+     X:     0.0000      Y:     0.0000      Z:     0.0000     Total:     0.0000
+
+  Dipole Moment: [D]
+     X:     0.0000      Y:     0.0000      Z:     0.0000     Total:     0.0000
+
+
+*** tstop() called on psinet at Thu Jan 24 04:23:06 2019
+Module time:
+	user time   =       1.39 seconds =       0.02 minutes
+	system time =       0.04 seconds =       0.00 minutes
+	total time  =          1 seconds =       0.02 minutes
+Total time:
+	user time   =       1.39 seconds =       0.02 minutes
+	system time =       0.04 seconds =       0.00 minutes
+	total time  =          1 seconds =       0.02 minutes
+	Zeff..............................................................PASSED
+	nalpha............................................................PASSED
+	n_ecp_core........................................................PASSED
+	ecp basis.........................................................PASSED
+
+*** tstart() called on psinet
+*** at Thu Jan 24 04:23:06 2019
+
+   => Loading Basis Set <=
+
+    Name: 3-21G
+    Role: ORBITAL
+    Keyword: BASIS
+    atoms 1 entry I          line  1157 file /home/psilocaluser/gits/hrw-quaternary/objdir37/stage/share/psi4/basis/3-21g.gbs 
+
+
+         ---------------------------------------------------------
+                                   SCF
+               by Justin Turney, Rob Parrish, Andy Simmonett
+                          and Daniel G. A. Smith
+                              RHF Reference
+                        1 Threads,    953 MiB Core
+         ---------------------------------------------------------
+
+  ==> Geometry <==
+
+    Molecular point group: d2h
+    Geometry (in Angstrom), charge = -1, multiplicity = 1:
+
+       Center              X                  Y                   Z               Mass       
+    ------------   -----------------  -----------------  -----------------  -----------------
+         I            0.000000000000     0.000000000000     0.000000000000   126.904471900000
+
+  Running in d2h symmetry.
+
+  Rotational constants: A = ************  B = ************  C = ************ [cm^-1]
+  Rotational constants: A = ************  B = ************  C = ************ [MHz]
+  Nuclear repulsion =    0.000000000000000
+
+  Charge       = -1
+  Multiplicity = 1
+  Electrons    = 54
+  Nalpha       = 27
+  Nbeta        = 27
+
+  ==> Algorithm <==
+
+  SCF Algorithm Type is DF.
+  DIIS enabled.
+  MOM disabled.
+  Fractional occupation disabled.
+  Guess Type is CORE.
+  Energy threshold   = 1.00e-06
+  Density threshold  = 1.00e-06
+  Integral threshold = 0.00e+00
+
+  ==> Primary Basis <==
+
+  Basis Set: 3-21G
+    Blend: 3-21G
+    Number of shells: 13
+    Number of basis function: 33
+    Number of Cartesian functions: 33
+    Spherical Harmonics?: false
+    Max angular momentum: 2
+
+   => Loading Basis Set <=
+
+    Name: (3-21G AUX)
+    Role: JKFIT
+    Keyword: DF_BASIS_SCF
+    atoms 1 entry I          line  4985 file /home/psilocaluser/gits/hrw-quaternary/objdir37/stage/share/psi4/basis/def2-svp-jkfit.gbs 
+
+  ==> Pre-Iterations <==
+
+   -------------------------------------------------------
+    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
+   -------------------------------------------------------
+     Ag        12      12       0       0       0       0
+     B1g        2       2       0       0       0       0
+     B2g        2       2       0       0       0       0
+     B3g        2       2       0       0       0       0
+     Au         0       0       0       0       0       0
+     B1u        5       5       0       0       0       0
+     B2u        5       5       0       0       0       0
+     B3u        5       5       0       0       0       0
+   -------------------------------------------------------
+    Total      33      33      27      27      27       0
+   -------------------------------------------------------
+
+  ==> Integral Setup <==
+
+  DFHelper Memory: AOs need 0.004 GiB; user supplied 0.698 GiB. Using in-core AOs.
+
+  ==> MemDFJK: Density-Fitted J/K Matrices <==
+
+    J tasked:                   Yes
+    K tasked:                   Yes
+    wK tasked:                   No
+    OpenMP threads:               1
+    Memory [MiB]:               715
+    Algorithm:                 Core
+    Schwarz Cutoff:           1E-12
+    Mask sparsity (%):       0.0000
+    Fitting Condition:        1E-12
+
+   => Auxiliary Basis Set <=
+
+  Basis Set: (3-21G AUX)
+    Blend: DEF2-SVP-JKFIT
+    Number of shells: 46
+    Number of basis function: 309
+    Number of Cartesian functions: 309
+    Spherical Harmonics?: false
+    Max angular momentum: 5
+
+  Minimum eigenvalue in the overlap matrix is 1.3031216875E-03.
+  Using Symmetric Orthogonalization.
+
+  SCF Guess: Core (One-Electron) Hamiltonian.
+
+  ==> Iterations <==
+
+                           Total Energy        Delta E     RMS |[F,P]|
+
+   @DF-RHF iter   1: -6877.70448391251739   -6.87770e+03   3.13791e+00 DIIS
+   @DF-RHF iter   2: -6896.07468396697095   -1.83702e+01   7.67000e-02 DIIS
+   @DF-RHF iter   3: -6896.63224332289792   -5.57559e-01   1.20946e-02 DIIS
+   @DF-RHF iter   4: -6896.64915106073204   -1.69077e-02   5.36156e-04 DIIS
+   @DF-RHF iter   5: -6896.64917101133233   -1.99506e-05   2.27254e-05 DIIS
+   @DF-RHF iter   6: -6896.64917110397255   -9.26402e-08   3.23656e-06 DIIS
+   @DF-RHF iter   7: -6896.64917110642000   -2.44745e-09   3.16794e-07 DIIS
+  Energy and wave function converged.
+
+
+  ==> Post-Iterations <==
+
+    Orbital Energies [Eh]
+    ---------------------
+
+    Doubly Occupied:                                                      
+
+       1Ag  -1186.584743     2Ag  -178.778822     1B3u -166.610686  
+       1B2u -166.610686     1B1u -166.610686     3Ag   -37.493819  
+       2B3u  -32.488604     2B2u  -32.488604     2B1u  -32.488604  
+       4Ag   -23.202652     5Ag   -23.202652     1B1g  -23.202651  
+       1B2g  -23.202650     1B3g  -23.202650     6Ag    -6.943513  
+       3B3u   -5.082115     3B2u   -5.082115     3B1u   -5.082115  
+       7Ag    -2.018836     8Ag    -2.018836     2B1g   -2.018836  
+       2B2g   -2.018836     2B3g   -2.018836     9Ag    -0.530811  
+       4B1u   -0.094894     4B2u   -0.094894     4B3u   -0.094894  
+
+    Virtual:                                                              
+
+      10Ag     0.760997     5B3u    0.835008     5B1u    0.835008  
+       5B2u    0.835008    11Ag     4.760183    12Ag   226.155833  
+
+    Final Occupation by Irrep:
+             Ag   B1g   B2g   B3g    Au   B1u   B2u   B3u 
+    DOCC [     9,    2,    2,    2,    0,    4,    4,    4 ]
+
+  @DF-RHF Final Energy: -6896.64917110642000
+
+   => Energetics <=
+
+    Nuclear Repulsion Energy =              0.0000000000000000
+    One-Electron Energy =               -9494.7621538749335741
+    Two-Electron Energy =                2598.1129827685135751
+    Total Energy =                      -6896.6491711064199990
+
+Computation Completed
+
+
+Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]
+
+Properties computed using the SCF density matrix
+
+  Nuclear Dipole Moment: [e a0]
+     X:     0.0000      Y:     0.0000      Z:     0.0000
+
+  Electronic Dipole Moment: [e a0]
+     X:     0.0000      Y:     0.0000      Z:     0.0000
+
+  Dipole Moment: [e a0]
+     X:     0.0000      Y:     0.0000      Z:     0.0000     Total:     0.0000
+
+  Dipole Moment: [D]
+     X:     0.0000      Y:     0.0000      Z:     0.0000     Total:     0.0000
+
+
+*** tstop() called on psinet at Thu Jan 24 04:23:07 2019
+Module time:
+	user time   =       0.30 seconds =       0.00 minutes
+	system time =       0.01 seconds =       0.00 minutes
+	total time  =          1 seconds =       0.02 minutes
+Total time:
+	user time   =       1.69 seconds =       0.03 minutes
+	system time =       0.05 seconds =       0.00 minutes
+	total time  =          2 seconds =       0.03 minutes
+	Zeff..............................................................PASSED
+	nalpha............................................................PASSED
+	n_ecp_core........................................................PASSED
+	all e- basis after ecp............................................PASSED
+
+*** tstart() called on psinet
+*** at Thu Jan 24 04:23:07 2019
+
+
+  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
+  //    Guess SCF, def2-sv_p_ Basis    //
+  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
+
+   => Loading Basis Set <=
+
+    Name: DEF2-SV_P_
+    Role: ORBITAL
+    Keyword: BASIS
+    atoms 1 entry I          line  1648 (ECP: line  2729) file /home/psilocaluser/gits/hrw-quaternary/objdir37/stage/share/psi4/basis/def2-sv_p_.gbs 
+
+    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!
+
+
+         ---------------------------------------------------------
+                           SCF Castup computation                  
+         ---------------------------------------------------------
+                                   SCF
+               by Justin Turney, Rob Parrish, Andy Simmonett
+                          and Daniel G. A. Smith
+                              RHF Reference
+                        1 Threads,    953 MiB Core
+         ---------------------------------------------------------
+
+  ==> Geometry <==
+
+    Molecular point group: d2h
+    Geometry (in Angstrom), charge = -1, multiplicity = 1:
+
+       Center              X                  Y                   Z               Mass       
+    ------------   -----------------  -----------------  -----------------  -----------------
+         I            0.000000000000     0.000000000000     0.000000000000   126.904471900000
+
+  Running in d2h symmetry.
+
+  Rotational constants: A = ************  B = ************  C = ************ [cm^-1]
+  Rotational constants: A = ************  B = ************  C = ************ [MHz]
+  Nuclear repulsion =    0.000000000000000
+
+  Charge       = -1
+  Multiplicity = 1
+  Electrons    = 26
+  Nalpha       = 13
+  Nbeta        = 13
+
+  ==> Algorithm <==
+
+  SCF Algorithm Type is DF.
+  DIIS enabled.
+  MOM disabled.
+  Fractional occupation disabled.
+  Guess Type is CORE.
+  Energy threshold   = 1.00e-06
+  Density threshold  = 1.00e-06
+  Integral threshold = 0.00e+00
+
+  ==> Primary Basis <==
+
+  Basis Set: DEF2-SV_P_
+    Blend: DEF2-SV_P_
+    Number of shells: 10
+    Number of basis function: 26
+    Number of Cartesian functions: 28
+    Spherical Harmonics?: true
+    Max angular momentum: 2
+
+  Core potential: DEF2-SV_P_
+    Number of shells: 4
+    Number of ECP primitives: 29
+    Number of ECP core electrons: 28
+    Max angular momentum: 3
+
+   => Loading Basis Set <=
+
+    Name: (DEF2-SV_P_ AUX)
+    Role: JKFIT
+    Keyword: DF_BASIS_SCF
+    atoms 1 entry I          line  4988 file /home/psilocaluser/gits/hrw-quaternary/objdir37/stage/share/psi4/basis/def2-sv_p_-jkfit.gbs 
+
+  ==> Pre-Iterations <==
+
+   -------------------------------------------------------
+    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
+   -------------------------------------------------------
+     Ag         8       8       0       0       0       0
+     B1g        2       2       0       0       0       0
+     B2g        2       2       0       0       0       0
+     B3g        2       2       0       0       0       0
+     Au         0       0       0       0       0       0
+     B1u        4       4       0       0       0       0
+     B2u        4       4       0       0       0       0
+     B3u        4       4       0       0       0       0
+   -------------------------------------------------------
+    Total      26      26      13      13      13       0
+   -------------------------------------------------------
+
+  ==> Integral Setup <==
+
+  ==> DiskDFJK: Density-Fitted J/K Matrices <==
+
+    J tasked:                  Yes
+    K tasked:                  Yes
+    wK tasked:                  No
+    OpenMP threads:              1
+    Integrals threads:           1
+    Memory [MiB]:              715
+    Algorithm:                Core
+    Integral Cache:           NONE
+    Schwarz Cutoff:          1E-12
+    Fitting Condition:       1E-12
+
+   => Auxiliary Basis Set <=
+
+  Basis Set: (DEF2-SV_P_ AUX)
+    Blend: DEF2-SV_P_-JKFIT
+    Number of shells: 46
+    Number of basis function: 218
+    Number of Cartesian functions: 309
+    Spherical Harmonics?: true
+    Max angular momentum: 5
+
+  Minimum eigenvalue in the overlap matrix is 6.7766710353E-02.
+  Using Symmetric Orthogonalization.
+
+  SCF Guess: Core (One-Electron) Hamiltonian.
+
+  ==> Iterations <==
+
+                           Total Energy        Delta E     RMS |[F,P]|
+
+   @DF-RHF iter   1:  -284.01624483821109   -2.84016e+02   1.22176e+00 DIIS
+   @DF-RHF iter   2:  -294.76384373838323   -1.07476e+01   2.58003e-01 DIIS
+   @DF-RHF iter   3:  -296.57304348617851   -1.80920e+00   6.57046e-02 DIIS
+   @DF-RHF iter   4:  -296.72443059416241   -1.51387e-01   2.68384e-03 DIIS
+   @DF-RHF iter   5:  -296.72475583610043   -3.25242e-04   2.70246e-04 DIIS
+   @DF-RHF iter   6:  -296.72476100903941   -5.17294e-06   2.66802e-05 DIIS
+   @DF-RHF iter   7:  -296.72476107953935   -7.04999e-08   4.21395e-06 DIIS
+   @DF-RHF iter   8:  -296.72476108071942   -1.18007e-09   8.51455e-08 DIIS
+  Energy and wave function converged.
+
+
+  ==> Post-Iterations <==
+
+    Orbital Energies [Eh]
+    ---------------------
+
+    Doubly Occupied:                                                      
+
+       1Ag    -7.432614     1B3u   -5.280993     1B1u   -5.280993  
+       1B2u   -5.280993     2Ag    -1.974504     3Ag    -1.974504  
+       1B1g   -1.974504     1B2g   -1.974504     1B3g   -1.974504  
+       4Ag    -0.580248     2B2u   -0.101902     2B3u   -0.101902  
+       2B1u   -0.101902  
+
+    Virtual:                                                              
+
+       5Ag     0.670056     3B2u    0.825374     3B1u    0.825374  
+       3B3u    0.825374     2B3g    0.893441     2B2g    0.893441  
+       6Ag     0.893441     7Ag     0.893441     2B1g    0.893441  
+       4B2u   19.430222     4B3u   19.430222     4B1u   19.430222  
+       8Ag    56.641010  
+
+    Final Occupation by Irrep:
+             Ag   B1g   B2g   B3g    Au   B1u   B2u   B3u 
+    DOCC [     4,    1,    1,    1,    0,    2,    2,    2 ]
+
+  @DF-RHF Final Energy:  -296.72476108071942
+
+   => Energetics <=
+
+    Nuclear Repulsion Energy =              0.0000000000000000
+    One-Electron Energy =                -525.3813994356723924
+    Two-Electron Energy =                 228.6566383549530030
+    Total Energy =                       -296.7247610807194178
+
+Computation Completed
+
+  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
+  //                SCF                //
+  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
+
+   => Loading Basis Set <=
+
+    Name: DEF2-TZVPPD
+    Role: ORBITAL
+    Keyword: BASIS
+    atoms 1 entry I          line  2463 (ECP: line  3806) file /home/psilocaluser/gits/hrw-quaternary/objdir37/stage/share/psi4/basis/def2-tzvppd.gbs 
+
+    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!
+
+
+         ---------------------------------------------------------
+                                   SCF
+               by Justin Turney, Rob Parrish, Andy Simmonett
+                          and Daniel G. A. Smith
+                              RHF Reference
+                        1 Threads,    953 MiB Core
+         ---------------------------------------------------------
+
+  ==> Geometry <==
+
+    Molecular point group: d2h
+    Geometry (in Angstrom), charge = -1, multiplicity = 1:
+
+       Center              X                  Y                   Z               Mass       
+    ------------   -----------------  -----------------  -----------------  -----------------
+         I            0.000000000000     0.000000000000     0.000000000000   126.904471900000
+
+  Running in d2h symmetry.
+
+  Rotational constants: A = ************  B = ************  C = ************ [cm^-1]
+  Rotational constants: A = ************  B = ************  C = ************ [MHz]
+  Nuclear repulsion =    0.000000000000000
+
+  Charge       = -1
+  Multiplicity = 1
+  Electrons    = 26
+  Nalpha       = 13
+  Nbeta        = 13
+
+  ==> Algorithm <==
+
+  SCF Algorithm Type is DF.
+  DIIS enabled.
+  MOM disabled.
+  Fractional occupation disabled.
+  Guess Type is CORE.
+  Energy threshold   = 1.00e-06
+  Density threshold  = 1.00e-06
+  Integral threshold = 0.00e+00
+
+  ==> Primary Basis <==
+
+  Basis Set: DEF2-TZVPPD
+    Blend: DEF2-TZVPPD
+    Number of shells: 19
+    Number of basis function: 59
+    Number of Cartesian functions: 69
+    Spherical Harmonics?: true
+    Max angular momentum: 3
+
+  Core potential: DEF2-TZVPPD
+    Number of shells: 4
+    Number of ECP primitives: 29
+    Number of ECP core electrons: 28
+    Max angular momentum: 3
+
+   => Loading Basis Set <=
+
+    Name: (DEF2-TZVPPD AUX)
+    Role: JKFIT
+    Keyword: DF_BASIS_SCF
+    atoms 1 entry I          line  4985 file /home/psilocaluser/gits/hrw-quaternary/objdir37/stage/share/psi4/basis/def2-tzvpp-jkfit.gbs 
+
+
+  Computing basis projection from DEF2-SV_P_ to DEF2-TZVPPD
+
+  ==> Pre-Iterations <==
+
+   -------------------------------------------------------
+    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
+   -------------------------------------------------------
+     Ag        15      15       0       0       0       0
+     B1g        4       4       0       0       0       0
+     B2g        4       4       0       0       0       0
+     B3g        4       4       0       0       0       0
+     Au         2       2       0       0       0       0
+     B1u       10      10       0       0       0       0
+     B2u       10      10       0       0       0       0
+     B3u       10      10       0       0       0       0
+   -------------------------------------------------------
+    Total      59      59      13      13      13       0
+   -------------------------------------------------------
+
+  ==> Integral Setup <==
+
+  DFHelper Memory: AOs need 0.007 GiB; user supplied 0.698 GiB. Using in-core AOs.
+
+  ==> MemDFJK: Density-Fitted J/K Matrices <==
+
+    J tasked:                   Yes
+    K tasked:                   Yes
+    wK tasked:                   No
+    OpenMP threads:               1
+    Memory [MiB]:               715
+    Algorithm:                 Core
+    Schwarz Cutoff:           1E-12
+    Mask sparsity (%):       0.0000
+    Fitting Condition:        1E-12
+
+   => Auxiliary Basis Set <=
+
+  Basis Set: (DEF2-TZVPPD AUX)
+    Blend: DEF2-TZVPP-JKFIT
+    Number of shells: 46
+    Number of basis function: 218
+    Number of Cartesian functions: 309
+    Spherical Harmonics?: true
+    Max angular momentum: 5
+
+  Minimum eigenvalue in the overlap matrix is 5.3373279177E-03.
+  Using Symmetric Orthogonalization.
+
+  SCF Guess: Orbitals guess was supplied from a previous computation.
+
+  ==> Iterations <==
+
+                           Total Energy        Delta E     RMS |[F,P]|
+
+   @DF-RHF iter   0:  -296.72926478469060   -2.96729e+02   7.74580e-03 
+   @DF-RHF iter   1:  -296.74268025867070   -1.34155e-02   1.04253e-03 DIIS
+   @DF-RHF iter   2:  -296.74393654727504   -1.25629e-03   3.26777e-04 DIIS
+   @DF-RHF iter   3:  -296.74411227412577   -1.75727e-04   5.34427e-05 DIIS
+   @DF-RHF iter   4:  -296.74411515686432   -2.88274e-06   1.74190e-05 DIIS
+   @DF-RHF iter   5:  -296.74411531008974   -1.53225e-07   1.10650e-06 DIIS
+   @DF-RHF iter   6:  -296.74411531278793   -2.69819e-09   1.86899e-07 DIIS
+  Energy and wave function converged.
+
+
+  ==> Post-Iterations <==
+
+    Orbital Energies [Eh]
+    ---------------------
+
+    Doubly Occupied:                                                      
+
+       1Ag    -7.466366     1B3u   -5.314545     1B1u   -5.314545  
+       1B2u   -5.314545     2Ag    -2.008442     1B2g   -2.008442  
+       1B1g   -2.008442     1B3g   -2.008442     3Ag    -2.008442  
+       4Ag    -0.608995     2B3u   -0.127251     2B1u   -0.127251  
+       2B2u   -0.127251  
+
+    Virtual:                                                              
+
+       3B3u    0.180068     3B1u    0.180068     3B2u    0.180068  
+       5Ag     0.268018     6Ag     0.343436     2B3g    0.343436  
+       2B2g    0.343436     7Ag     0.343436     2B1g    0.343436  
+       4B1u    0.541592     4B2u    0.541592     4B3u    0.541592  
+       8Ag     0.714612     3B3g    0.714612     3B2g    0.714612  
+       9Ag     0.714612     3B1g    0.714612    10Ag     0.923217  
+       5B3u    1.385756     5B2u    1.385756     6B2u    1.385756  
+       5B1u    1.385756     6B1u    1.385756     6B3u    1.385756  
+       1Au     1.385756     7B2u    1.692593     7B3u    1.692593  
+       7B1u    1.692593    11Ag     2.026087     4B3g    2.026087  
+       4B2g    2.026087     4B1g    2.026087    12Ag     2.026087  
+       8B3u    3.747618     8B2u    3.747618     9B2u    3.747618  
+       9B3u    3.747618     8B1u    3.747618     9B1u    3.747618  
+       2Au     3.747618    13Ag     4.896067    10B2u   35.493107  
+      10B3u   35.493107    10B1u   35.493107    14Ag    43.685639  
+      15Ag   118.934647  
+
+    Final Occupation by Irrep:
+             Ag   B1g   B2g   B3g    Au   B1u   B2u   B3u 
+    DOCC [     4,    1,    1,    1,    0,    2,    2,    2 ]
+
+  @DF-RHF Final Energy:  -296.74411531278793
+
+   => Energetics <=
+
+    Nuclear Repulsion Energy =              0.0000000000000000
+    One-Electron Energy =                -524.6022981076694123
+    Two-Electron Energy =                 227.8581827948814862
+    Total Energy =                       -296.7441153127879261
+
+Computation Completed
+
+
+Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]
+
+Properties computed using the SCF density matrix
+
+  Nuclear Dipole Moment: [e a0]
+     X:     0.0000      Y:     0.0000      Z:     0.0000
+
+  Electronic Dipole Moment: [e a0]
+     X:     0.0000      Y:     0.0000      Z:     0.0000
+
+  Dipole Moment: [e a0]
+     X:     0.0000      Y:     0.0000      Z:     0.0000     Total:     0.0000
+
+  Dipole Moment: [D]
+     X:     0.0000      Y:     0.0000      Z:     0.0000     Total:     0.0000
+
+
+*** tstop() called on psinet at Thu Jan 24 04:23:09 2019
+Module time:
+	user time   =       1.96 seconds =       0.03 minutes
+	system time =       0.03 seconds =       0.00 minutes
+	total time  =          2 seconds =       0.03 minutes
+Total time:
+	user time   =       3.66 seconds =       0.06 minutes
+	system time =       0.08 seconds =       0.00 minutes
+	total time  =          4 seconds =       0.07 minutes
+	Zeff..............................................................PASSED
+	nalpha............................................................PASSED
+	n_ecp_core........................................................PASSED
+	cast-up with ecp after all e- basis...............................PASSED
+
+*** tstart() called on psinet
+*** at Thu Jan 24 04:23:09 2019
+
+
+  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
+  //       Guess SCF, 3-21G Basis      //
+  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
+
+   => Loading Basis Set <=
+
+    Name: 3-21G
+    Role: ORBITAL
+    Keyword: BASIS
+    atoms 1 entry I          line  1157 file /home/psilocaluser/gits/hrw-quaternary/objdir37/stage/share/psi4/basis/3-21g.gbs 
+
+
+         ---------------------------------------------------------
+                           SCF Castup computation                  
+         ---------------------------------------------------------
+                                   SCF
+               by Justin Turney, Rob Parrish, Andy Simmonett
+                          and Daniel G. A. Smith
+                              RHF Reference
+                        1 Threads,    953 MiB Core
+         ---------------------------------------------------------
+
+  ==> Geometry <==
+
+    Molecular point group: d2h
+    Geometry (in Angstrom), charge = -1, multiplicity = 1:
+
+       Center              X                  Y                   Z               Mass       
+    ------------   -----------------  -----------------  -----------------  -----------------
+         I            0.000000000000     0.000000000000     0.000000000000   126.904471900000
+
+  Running in d2h symmetry.
+
+  Rotational constants: A = ************  B = ************  C = ************ [cm^-1]
+  Rotational constants: A = ************  B = ************  C = ************ [MHz]
+  Nuclear repulsion =    0.000000000000000
+
+  Charge       = -1
+  Multiplicity = 1
+  Electrons    = 54
+  Nalpha       = 27
+  Nbeta        = 27
+
+  ==> Algorithm <==
+
+  SCF Algorithm Type is DF.
+  DIIS enabled.
+  MOM disabled.
+  Fractional occupation disabled.
+  Guess Type is CORE.
+  Energy threshold   = 1.00e-06
+  Density threshold  = 1.00e-06
+  Integral threshold = 0.00e+00
+
+  ==> Primary Basis <==
+
+  Basis Set: 3-21G
+    Blend: 3-21G
+    Number of shells: 13
+    Number of basis function: 33
+    Number of Cartesian functions: 33
+    Spherical Harmonics?: false
+    Max angular momentum: 2
+
+   => Loading Basis Set <=
+
+    Name: (3-21G AUX)
+    Role: JKFIT
+    Keyword: DF_BASIS_SCF
+    atoms 1 entry I          line  4985 file /home/psilocaluser/gits/hrw-quaternary/objdir37/stage/share/psi4/basis/def2-svp-jkfit.gbs 
+
+  ==> Pre-Iterations <==
+
+   -------------------------------------------------------
+    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
+   -------------------------------------------------------
+     Ag        12      12       0       0       0       0
+     B1g        2       2       0       0       0       0
+     B2g        2       2       0       0       0       0
+     B3g        2       2       0       0       0       0
+     Au         0       0       0       0       0       0
+     B1u        5       5       0       0       0       0
+     B2u        5       5       0       0       0       0
+     B3u        5       5       0       0       0       0
+   -------------------------------------------------------
+    Total      33      33      27      27      27       0
+   -------------------------------------------------------
+
+  ==> Integral Setup <==
+
+  ==> DiskDFJK: Density-Fitted J/K Matrices <==
+
+    J tasked:                  Yes
+    K tasked:                  Yes
+    wK tasked:                  No
+    OpenMP threads:              1
+    Integrals threads:           1
+    Memory [MiB]:              715
+    Algorithm:                Core
+    Integral Cache:           NONE
+    Schwarz Cutoff:          1E-12
+    Fitting Condition:       1E-12
+
+   => Auxiliary Basis Set <=
+
+  Basis Set: (3-21G AUX)
+    Blend: DEF2-SVP-JKFIT
+    Number of shells: 46
+    Number of basis function: 309
+    Number of Cartesian functions: 309
+    Spherical Harmonics?: false
+    Max angular momentum: 5
+
+  Minimum eigenvalue in the overlap matrix is 1.3031216875E-03.
+  Using Symmetric Orthogonalization.
+
+  SCF Guess: Core (One-Electron) Hamiltonian.
+
+  ==> Iterations <==
+
+                           Total Energy        Delta E     RMS |[F,P]|
+
+   @DF-RHF iter   1: -6877.70448390692945   -6.87770e+03   3.13791e+00 DIIS
+   @DF-RHF iter   2: -6896.07468396592503   -1.83702e+01   7.67000e-02 DIIS
+   @DF-RHF iter   3: -6896.63224332179470   -5.57559e-01   1.20946e-02 DIIS
+   @DF-RHF iter   4: -6896.64915105962973   -1.69077e-02   5.36156e-04 DIIS
+   @DF-RHF iter   5: -6896.64917101022729   -1.99506e-05   2.27254e-05 DIIS
+   @DF-RHF iter   6: -6896.64917110286206   -9.26348e-08   3.23656e-06 DIIS
+   @DF-RHF iter   7: -6896.64917110530951   -2.44745e-09   3.16794e-07 DIIS
+  Energy and wave function converged.
+
+
+  ==> Post-Iterations <==
+
+    Orbital Energies [Eh]
+    ---------------------
+
+    Doubly Occupied:                                                      
+
+       1Ag  -1186.584743     2Ag  -178.778822     1B3u -166.610686  
+       1B2u -166.610686     1B1u -166.610686     3Ag   -37.493819  
+       2B3u  -32.488604     2B2u  -32.488604     2B1u  -32.488604  
+       4Ag   -23.202652     5Ag   -23.202652     1B1g  -23.202651  
+       1B2g  -23.202650     1B3g  -23.202650     6Ag    -6.943513  
+       3B3u   -5.082115     3B2u   -5.082115     3B1u   -5.082115  
+       7Ag    -2.018836     8Ag    -2.018836     2B1g   -2.018836  
+       2B2g   -2.018836     2B3g   -2.018836     9Ag    -0.530811  
+       4B1u   -0.094894     4B3u   -0.094894     4B2u   -0.094894  
+
+    Virtual:                                                              
+
+      10Ag     0.760997     5B1u    0.835008     5B2u    0.835008  
+       5B3u    0.835008    11Ag     4.760183    12Ag   226.155833  
+
+    Final Occupation by Irrep:
+             Ag   B1g   B2g   B3g    Au   B1u   B2u   B3u 
+    DOCC [     9,    2,    2,    2,    0,    4,    4,    4 ]
+
+  @DF-RHF Final Energy: -6896.64917110530951
+
+   => Energetics <=
+
+    Nuclear Repulsion Energy =              0.0000000000000000
+    One-Electron Energy =               -9494.7621538729108579
+    Two-Electron Energy =                2598.1129827676008972
+    Total Energy =                      -6896.6491711053095059
+
+Computation Completed
+
+  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
+  //                SCF                //
+  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
+
+   => Loading Basis Set <=
+
+    Name: DEF2-TZVPPD
+    Role: ORBITAL
+    Keyword: BASIS
+    atoms 1 entry I          line  2463 (ECP: line  3806) file /home/psilocaluser/gits/hrw-quaternary/objdir37/stage/share/psi4/basis/def2-tzvppd.gbs 
+
+    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!
+
+
+         ---------------------------------------------------------
+                                   SCF
+               by Justin Turney, Rob Parrish, Andy Simmonett
+                          and Daniel G. A. Smith
+                              RHF Reference
+                        1 Threads,    953 MiB Core
+         ---------------------------------------------------------
+
+  ==> Geometry <==
+
+    Molecular point group: d2h
+    Geometry (in Angstrom), charge = -1, multiplicity = 1:
+
+       Center              X                  Y                   Z               Mass       
+    ------------   -----------------  -----------------  -----------------  -----------------
+         I            0.000000000000     0.000000000000     0.000000000000   126.904471900000
+
+  Running in d2h symmetry.
+
+  Rotational constants: A = ************  B = ************  C = ************ [cm^-1]
+  Rotational constants: A = ************  B = ************  C = ************ [MHz]
+  Nuclear repulsion =    0.000000000000000
+
+  Charge       = -1
+  Multiplicity = 1
+  Electrons    = 26
+  Nalpha       = 13
+  Nbeta        = 13
+
+  ==> Algorithm <==
+
+  SCF Algorithm Type is DF.
+  DIIS enabled.
+  MOM disabled.
+  Fractional occupation disabled.
+  Guess Type is CORE.
+  Energy threshold   = 1.00e-06
+  Density threshold  = 1.00e-06
+  Integral threshold = 0.00e+00
+
+  ==> Primary Basis <==
+
+  Basis Set: DEF2-TZVPPD
+    Blend: DEF2-TZVPPD
+    Number of shells: 19
+    Number of basis function: 59
+    Number of Cartesian functions: 69
+    Spherical Harmonics?: true
+    Max angular momentum: 3
+
+  Core potential: DEF2-TZVPPD
+    Number of shells: 4
+    Number of ECP primitives: 29
+    Number of ECP core electrons: 28
+    Max angular momentum: 3
+
+   => Loading Basis Set <=
+
+    Name: (DEF2-TZVPPD AUX)
+    Role: JKFIT
+    Keyword: DF_BASIS_SCF
+    atoms 1 entry I          line  4985 file /home/psilocaluser/gits/hrw-quaternary/objdir37/stage/share/psi4/basis/def2-tzvpp-jkfit.gbs 
+
+
+  Computing basis projection from 3-21G to DEF2-TZVPPD
+
+	caught bad cast-up basis..........................................PASSED
+
+    Psi4 stopped on: Thursday, 24 January 2019 04:23AM
+    Psi4 wall time for execution: 0:00:04.22
+
+*** Psi4 exiting successfully. Buy a developer a beer!

psi4/source/tests/basis-ecp/test_input.py

@@ -0,0 +1,7 @@
+from addons import *
+
+@uusing("ecpint")
+@ctest_labeler("quick;ecp")
+def test_basis_ecp():
+    ctest_runner(__file__)
+

psi4/source/tests/brianqc/CMakeLists.txt

@@ -0,0 +1,21 @@
+add_subdirectory(linear-dependence)
+add_subdirectory(high-angular-momentum)
+
+add_subdirectory(single-point-hf)
+add_subdirectory(single-point-hf-rohf)
+add_subdirectory(single-point-hf-uhf)
+add_subdirectory(single-point-dft)
+add_subdirectory(single-point-dft-uhf)
+add_subdirectory(single-point-dft-lrc)
+add_subdirectory(single-point-dft-nlc)
+
+add_subdirectory(geometry-optimization-hf)
+add_subdirectory(geometry-optimization-hf-rohf)
+add_subdirectory(geometry-optimization-hf-uhf)
+add_subdirectory(geometry-optimization-dft)
+add_subdirectory(geometry-optimization-dft-lrc)
+
+add_subdirectory(frequency-hf)
+add_subdirectory(frequency-hf-uhf)
+
+add_subdirectory(pentacene)

psi4/source/tests/brianqc/frequency-hf-uhf/CMakeLists.txt

@@ -0,0 +1,3 @@
+include(TestingMacros)
+
+add_regression_test(brianqc-frequency-hf-uhf "psi;addon;brianqc;quicktests;freq;cart")

psi4/source/tests/brianqc/frequency-hf-uhf/input.dat

@@ -0,0 +1,25 @@
+#! Hydroxyl with sto-3g frequencies
+
+import numpy as np
+
+molecule hydroxyl {
+    symmetry c1
+    0 2
+    O  0.0574960500  0.000000000  0.000000000
+    H -0.9125040246  0.000000000  0.000000000
+}
+
+set = {
+    basis sto-3g
+    reference uhf
+    scf_type direct
+    df_scf_guess False
+    brianqc_enable True
+}
+
+ref_freqs = np.array([4585.845257285128])
+
+scf_e, scf_wfn = frequencies('scf', project_trans = True, project_rot = True, return_wfn=True)
+
+this_freqs = scf_wfn.frequencies().to_array()                                            #TEST
+compare_arrays(ref_freqs, this_freqs, 6, "Reference frequencies")  #TEST

psi4/source/tests/brianqc/frequency-hf/CMakeLists.txt

@@ -0,0 +1,3 @@
+include(TestingMacros)
+
+add_regression_test(brianqc-frequency-hf "psi;addon;brianqc;smoketests;freq;cart")

psi4/source/tests/brianqc/frequency-hf/input.dat

@@ -0,0 +1,26 @@
+#! Water with sto-3g frequencies
+
+import numpy as np
+
+molecule water {
+    symmetry c1
+    0 1
+    8 -0.066308 -0.083391 0.042846
+    1 0.889752 -0.042018 0.021589
+    1 -0.341116 0.73212 -0.376167
+}
+
+set = {
+    basis sto-3g
+    reference rhf
+    scf_type direct
+    df_scf_guess False
+    brianqc_enable True
+}
+
+ref_freqs = np.array([2051.246352900409, 4500.504468103355, 4797.345578128214])
+
+scf_e, scf_wfn = frequencies('scf', project_trans = True, project_rot = True, return_wfn=True)
+
+this_freqs = scf_wfn.frequencies().to_array()                                            #TEST
+compare_arrays(ref_freqs, this_freqs, 6, "Reference frequencies")  #TEST

psi4/source/tests/brianqc/geometry-optimization-dft-lrc/CMakeLists.txt

@@ -0,0 +1,3 @@
+include(TestingMacros)
+
+add_regression_test(brianqc-geometry-optimization-dft-lrc "psi;addon;brianqc;quicktests;opt;dft;cart")

psi4/source/tests/brianqc/geometry-optimization-dft-lrc/input.dat

@@ -0,0 +1,29 @@
+#! Geometry optimization for ethane with sto-3g, wb97x long-range corrected functional with sg1 grid
+
+refenergy = -78.87538443
+
+molecule ethane {
+    symmetry c1
+    0 1
+    H      1.1851     -0.0039      0.9875
+    C      0.7516     -0.0225     -0.0209
+    H      1.1669      0.8330     -0.5693
+    H      1.1155     -0.9329     -0.5145
+    C     -0.7516      0.0225      0.0209
+    H     -1.1669     -0.8334      0.5687
+    H     -1.1157      0.9326      0.5151
+    H     -1.1850      0.0044     -0.9875
+}
+
+set = {
+    basis sto-3g
+    reference rhf
+    dft_grid_name sg1
+    df_scf_guess False
+    scf_type direct
+    brianqc_enable True
+}
+
+thisenergy = optimize('scf', dft_functional='wb97x')
+
+compare_values(refenergy, thisenergy, 5, "Reference energy")                            #TEST

psi4/source/tests/brianqc/geometry-optimization-dft/CMakeLists.txt

@@ -0,0 +1,3 @@
+include(TestingMacros)
+
+add_regression_test(brianqc-geometry-optimization-dft "psi;addon;brianqc;smoketests;opt;dft;cart")

psi4/source/tests/brianqc/geometry-optimization-dft/input.dat

@@ -0,0 +1,29 @@
+#! Geometry optimization for ethane with sto-3g, b3lyp with sg1 grid
+
+refenergy = -78.88590255
+
+molecule ethane {
+    symmetry c1
+    0 1
+    H      1.1851     -0.0039      0.9875
+    C      0.7516     -0.0225     -0.0209
+    H      1.1669      0.8330     -0.5693
+    H      1.1155     -0.9329     -0.5145
+    C     -0.7516      0.0225      0.0209
+    H     -1.1669     -0.8334      0.5687
+    H     -1.1157      0.9326      0.5151
+    H     -1.1850      0.0044     -0.9875
+}
+
+set = {
+    basis sto-3g
+    reference rhf
+    dft_grid_name sg1
+    df_scf_guess False
+    scf_type direct
+    brianqc_enable True
+}
+
+thisenergy = optimize('scf', dft_functional='b3lyp')
+
+compare_values(refenergy, thisenergy, 4, "Reference energy")                            #TEST

psi4/source/tests/brianqc/geometry-optimization-hf-rohf/CMakeLists.txt

@@ -0,0 +1,3 @@
+include(TestingMacros)
+
+add_regression_test(brianqc-geometry-optimization-hf-rohf "psi;addon;brianqc;quicktests;opt;cart")

psi4/source/tests/brianqc/geometry-optimization-hf-rohf/input.dat

@@ -0,0 +1,22 @@
+#! Geometry optimization for hydroxyl with sto-3g
+
+refenergy = -74.36369834
+
+molecule hydroxyl {
+    symmetry c1
+    0 2
+    O  0.0574960500  0.000000000  0.000000000
+    H -0.9125040246  0.000000000  0.000000000
+}
+
+set = {
+    basis sto-3g
+    reference rohf
+    df_scf_guess False
+    scf_type direct
+    brianqc_enable True
+}
+
+thisenergy = optimize('scf')
+
+compare_values(refenergy, thisenergy, 6, "Reference energy")                            #TEST

psi4/source/tests/brianqc/geometry-optimization-hf-uhf/CMakeLists.txt

@@ -0,0 +1,3 @@
+include(TestingMacros)
+
+add_regression_test(brianqc-geometry-optimization-hf-uhf "psi;addon;brianqc;quicktests;opt;cart")

psi4/source/tests/brianqc/geometry-optimization-hf-uhf/input.dat

@@ -0,0 +1,22 @@
+#! Geometry optimization for hydroxyl with sto-3g
+
+refenergy = -74.36488567
+
+molecule hydroxyl {
+    symmetry c1
+    0 2
+    O  0.0574960500  0.000000000  0.000000000
+    H -0.9125040246  0.000000000  0.000000000
+}
+
+set = {
+    basis sto-3g
+    reference uhf
+    df_scf_guess False
+    scf_type direct
+    brianqc_enable True
+}
+
+thisenergy = optimize('scf')
+
+compare_values(refenergy, thisenergy, 6, "Reference energy")                            #TEST

psi4/source/tests/brianqc/geometry-optimization-hf/CMakeLists.txt

@@ -0,0 +1,3 @@
+include(TestingMacros)
+
+add_regression_test(brianqc-geometry-optimization-hf "psi;addon;brianqc;smoketests;opt;cart")

psi4/source/tests/brianqc/geometry-optimization-hf/input.dat

@@ -0,0 +1,28 @@
+#! Geometry optimization for ethane with sto-3g
+
+refenergy = -78.3061795497553
+
+molecule ethane {
+    symmetry c1
+    0 1
+    H      1.1851     -0.0039      0.9875
+    C      0.7516     -0.0225     -0.0209
+    H      1.1669      0.8330     -0.5693
+    H      1.1155     -0.9329     -0.5145
+    C     -0.7516      0.0225      0.0209
+    H     -1.1669     -0.8334      0.5687
+    H     -1.1157      0.9326      0.5151
+    H     -1.1850      0.0044     -0.9875
+}
+
+set = {
+    basis sto-3g
+    reference rhf
+    df_scf_guess False
+    scf_type direct
+    brianqc_enable True
+}
+
+thisenergy = optimize('scf')
+
+compare_values(refenergy, thisenergy, 6, "Reference energy")                            #TEST

psi4/source/tests/brianqc/high-angular-momentum/CMakeLists.txt

@@ -0,0 +1,3 @@
+include(TestingMacros)
+
+add_regression_test(brianqc-high-angular-momentum "psi;addon;brianqc;smoketests;scf;cart")

psi4/source/tests/brianqc/high-angular-momentum/input.dat

@@ -0,0 +1,23 @@
+#! Water with cc-pvqz
+
+refenergy = -76.06479161237
+
+molecule water {
+    symmetry c1
+    0 1
+    8 -0.066308 -0.083391 0.042846
+    1 0.889752 -0.042018 0.021589
+    1 -0.341116 0.73212 -0.376167
+}
+
+set = {
+    basis cc-pvqz
+    reference rhf
+    scf_type direct
+    df_scf_guess False
+    brianqc_enable True
+}
+
+thisenergy = energy('scf')
+
+compare_values(refenergy, thisenergy, 9, "Reference energy")                            #TEST

psi4/source/tests/brianqc/linear-dependence/CMakeLists.txt

@@ -0,0 +1,3 @@
+include(TestingMacros)
+
+add_regression_test(brianqc-linear-dependence "psi;addon;brianqc;smoketests;scf;cart")

psi4/source/tests/brianqc/linear-dependence/input.dat

@@ -0,0 +1,64 @@
+#! Water with modified sto-3g to test linearly-dependent basis
+
+refenergy = -74.9631013251250664
+
+molecule water {
+    symmetry c1
+    0 1
+    8 -0.066308 -0.083391 0.042846
+    1 0.889752 -0.042018 0.021589
+    1 -0.341116 0.73212 -0.376167
+}
+
+basis lindep_basis {
+    spherical
+    ****
+    H 0
+    S 3 1.00
+          3.42525091 0.15432897
+          0.62391373 0.53532814
+          0.16885540 0.44463454
+    ****
+    O 0
+    S 3 1.00
+        130.7093200 0.15432897
+         23.8088610 0.53532814
+          6.4436083 0.44463454
+    S 3 1.00
+        130.7093201 0.15432897
+         23.8088610 0.53532814
+          6.4436083 0.44463454
+    S 3 1.00
+        130.7093202 0.15432897
+         23.8088610 0.53532814
+          6.4436083 0.44463454
+    S 3 1.00
+        130.7093203 0.15432897
+         23.8088610 0.53532814
+          6.4436083 0.44463454
+    S 3 1.00
+        130.7093204 0.15432897
+         23.8088610 0.53532814
+          6.4436083 0.44463454
+    S 3 1.00
+        130.7093205 0.15432897
+         23.8088610 0.53532814
+          6.4436083 0.44463454
+    SP 3 1.00
+          5.0331513 -0.09996723 0.15591627
+          1.1695961 0.39951283 0.60768372
+          0.3803890 0.70011547 0.39195739
+    ****
+}
+
+set = {
+    basis lindep_basis
+    reference rhf
+    scf_type direct
+    df_scf_guess False
+    brianqc_enable True
+}
+
+thisenergy = energy('scf')
+
+compare_values(refenergy, thisenergy, 9, "Reference energy")                            #TEST

psi4/source/tests/brianqc/pentacene/CMakeLists.txt

@@ -0,0 +1,3 @@
+include(TestingMacros)
+
+add_regression_test(brianqc-pentacene "psi;addon;brianqc;quicktests;scf;cart")

psi4/source/tests/brianqc/pentacene/input.dat

@@ -0,0 +1,62 @@
+#! Pentacene with cc-pvdz, b3lyp with eml(50,110) grid
+
+refenergy = -846.8494421
+
+molecule pentacene {
+    symmetry c1
+    0 1
+    6 -4.73925 3.75632 -1.16159
+    6 -4.66667 3.17018 -2.46755
+    6 -3.73319 2.21373 -2.74851
+    6 -2.80529 1.76789 -1.74797
+    6 -1.84743 0.795358 -2.00508
+    6 -0.934698 0.361681 -1.01453
+    6 0.035367 -0.619079 -1.26641
+    6 0.937607 -1.04284 -0.280155
+    6 1.91905 -2.03171 -0.527081
+    6 2.80891 -2.44698 0.455272
+    6 3.80739 -3.44934 0.211695
+    6 4.66818 -3.84091 1.19675
+    6 4.59408 -3.2564 2.5033
+    6 3.66235 -2.29801 2.78271
+    6 2.73487 -1.85182 1.7818
+    6 1.777 -0.879301 2.03837
+    6 0.864599 -0.44573 1.04756
+    6 -0.105338 0.534881 1.29933
+    6 -1.00782 0.958399 0.313214
+    6 -1.98941 1.9469 0.56068
+    6 -2.87898 2.36282 -0.421606
+    6 -3.8771 3.36574 -0.177557
+    1 -5.49152 4.51375 -0.959943
+    1 -5.36153 3.49723 -3.23621
+    1 -3.67647 1.76902 -3.73942
+    1 -1.79118 0.351637 -2.9973
+    1 0.090746 -1.064 -2.25803
+    1 1.97534 -2.47581 -1.51903
+    1 3.86261 -3.89079 -0.780613
+    1 5.41842 -4.60078 0.996043
+    1 5.28797 -3.58414 3.2725
+    1 3.60495 -1.85254 3.77311
+    1 1.72279 -0.433459 3.02964
+    1 -0.159005 0.981198 2.29046
+    1 -2.04472 2.39148 1.55259
+    1 -3.92934 3.80983 0.813855
+}
+
+set = {
+	basis cc-pvdz
+	reference rhf
+	dft_radial_scheme em
+	dft_radial_points 50
+	dft_spherical_scheme lebedev
+	dft_spherical_points 110
+	scf_type direct
+	df_scf_guess False
+	brianqc_enable True
+}
+
+set_num_threads(8)
+
+thisenergy = energy('scf', dft_functional = 'b3lyp')
+
+compare_values(refenergy, thisenergy, 3, "Reference energy")                            #TEST

psi4/source/tests/brianqc/single-point-dft-lrc/CMakeLists.txt

@@ -0,0 +1,3 @@
+include(TestingMacros)
+
+add_regression_test(brianqc-single-point-dft-lrc "psi;addon;brianqc;quicktests;scf;dft;cart")

psi4/source/tests/brianqc/single-point-dft-lrc/input.dat

@@ -0,0 +1,26 @@
+#! Water with sto-3g, wb97x long-range corrected functional with sg1 grid
+#! the omega of the functional is manually set to also check dft parameter passing through the BrianQC API
+
+refenergy = -75.30869326189
+
+molecule water {
+    symmetry c1
+    0 1
+    8 -0.066308 -0.083391 0.042846
+    1 0.889752 -0.042018 0.021589
+    1 -0.341116 0.73212 -0.376167
+}
+
+set = {
+    basis sto-3g
+    reference rhf
+    dft_grid_name sg1
+    dft_omega 0.25
+    scf_type direct
+    df_scf_guess False
+    brianqc_enable True
+}
+
+thisenergy = energy('scf', dft_functional = 'wb97x')
+
+compare_values(refenergy, thisenergy, 5, "Reference energy")                            #TEST

psi4/source/tests/brianqc/single-point-dft-nlc/CMakeLists.txt

@@ -0,0 +1,3 @@
+include(TestingMacros)
+
+add_regression_test(brianqc-single-point-dft-nlc "psi;addon;brianqc;quicktests;scf;dft;cart")

psi4/source/tests/brianqc/single-point-dft-nlc/input.dat

@@ -0,0 +1,27 @@
+#! Water with sto-3g, lc-vv10 with sg1 grid
+#! the vv10 b and c parameters are manually set to also check dft parameter passing through the BrianQC API
+
+refenergy = -75.24013997919
+
+molecule water {
+    symmetry c1
+    0 1
+    8 -0.066308 -0.083391 0.042846
+    1 0.889752 -0.042018 0.021589
+    1 -0.341116 0.73212 -0.376167
+}
+
+set = {
+    basis sto-3g
+    reference rhf
+    dft_grid_name sg1
+    dft_vv10_b 7.0
+    dft_vv10_c 0.0091
+    scf_type direct
+    df_scf_guess False
+    brianqc_enable True
+}
+
+thisenergy = energy('scf', dft_functional = 'lc-vv10')
+
+compare_values(refenergy, thisenergy, 5, "Reference energy")                            #TEST

psi4/source/tests/brianqc/single-point-dft-uhf/CMakeLists.txt

@@ -0,0 +1,3 @@
+include(TestingMacros)
+
+add_regression_test(brianqc-single-point-dft-uhf "psi;addon;brianqc;quicktests;scf;dft;cart")

psi4/source/tests/brianqc/single-point-dft-uhf/input.dat

@@ -0,0 +1,23 @@
+#! Hydroxyl with sto-3g, b3lyp with sg1 grid
+
+refenergy = -74.65828
+
+molecule hydroxyl {
+    symmetry c1
+    0 2
+    O  0.0574960500  0.000000000  0.000000000
+    H -0.9125040246  0.000000000  0.000000000
+}
+
+set = {
+    basis sto-3g
+    reference uhf
+    dft_grid_name sg1
+    scf_type direct
+    df_scf_guess False
+    brianqc_enable True
+}
+
+thisenergy = energy('scf', dft_functional = 'b3lyp')
+
+compare_values(refenergy, thisenergy, 5, "Reference energy")                            #TEST

psi4/source/tests/brianqc/single-point-dft/CMakeLists.txt

@@ -0,0 +1,3 @@
+include(TestingMacros)
+
+add_regression_test(brianqc-single-point-dft "psi;addon;brianqc;smoketests;scf;dft;cart")