sha256 stringlengths 64 64 | language stringclasses 28
values | size int32 1 491k | lines int32 1 23.2k | content stringlengths 1 200k |
|---|---|---|---|---|
d8e6b9daa5c16ce57fcfb13823a24d8bedebc7444118ff5497edd8657dd43b2c | Fortran | 2,229 | 50 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
ab420388abeb90fe71fe6a1f886c0531473acc9d779a4e20f996358bb40ef290 | Fortran | 2,249 | 70 | subroutine test_atomlist
use xtb_mctc_accuracy, only : wp
use xtb_mctc_io, only : stderr
use assertion
use xtb_type_atomlist
implicit none
type(TAtomList) :: atl
character(len=:), allocatable :: string
integer, allocatable :: list(:)
integer, parameter :: atoms(9) = [3,1,1,5,8,1,1,2,5]
log... |
af98b4aea193b7a68a32a886b6803784b3066299f5c352ff98c08ca6efa3d8cf | Fortran | 2,278 | 68 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
3e57d1ecd1d3bda4435ad53a2be843204c40413721987739883cafc955dc5a7a | Fortran | 2,295 | 75 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
a4904cf3bbd792cd1cf99bfb16efc29d9e29e773f79c94f3134419cb4a43e419 | Fortran | 2,310 | 74 | ! This file is part of xtb.
!
! Copyright (C) 2017-2019 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
5fe7790f60ba9c8cbe115f6dace33a8b7efb14405aad5cf2061f9f068a42c2b3 | Fortran | 2,326 | 71 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
a2088c594770029e6ab203fece17d1f406299e964cebbcbc69f527923bb5fa88 | Fortran | 2,328 | 84 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
d9420b54e37daf99bf9b716b0f9f2ddc13cd73e8651fd9cdd007b532d3b082e4 | Fortran | 2,361 | 72 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
2ab5c1e0344a45b0d43cb95d730458ac710cf704ba161341a0507a1baa4215a8 | Fortran | 2,369 | 76 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
7e2c82fa7bb3629ee586ed28f94b1de86c7c3df95da0e5f04bb58db20cab704c | Fortran | 2,394 | 91 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
e4ebe57ef45af1435834ae3529b2a7d634ff111f8d6b663083dec9d2b5156904 | Fortran | 2,409 | 68 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
9d8ddb14f09dcfd2875e5b0ab0fda1e0d6d5c3db6a70646707f65f368a6bed80 | Fortran | 2,413 | 96 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
c9571acfef870fa2dcb3e3a4f1f95b904ac6abfeb1fae7f6b0f4c8e528b9eb51 | Fortran | 2,440 | 83 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
50da43115ab130362b3f48b75b27e4fe48973a355420f2769c093287779eaa7d | Fortran | 2,454 | 92 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
8c97253b93e600a20fb40895f383f669d3be9f88e1eab96a4433beb0c7d322ae | Fortran | 2,455 | 81 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
b30621e6a164d69a92bd9b40317766e1a8c8d42495aa6c597e5d8c974b6f1006 | Fortran | 2,457 | 86 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
c200ca9f90f4c90b4960b21b047c66dae4d283a2db4215bf687088eaa4d69ee8 | Fortran | 2,462 | 83 | subroutine test_wigner_seitz_0d
use xtb_mctc_accuracy, only : wp
use assertion
use xtb_type_molecule
use xtb_type_wsc
implicit none
type(TMolecule) :: mol
type(tb_wsc) :: wsc
real(wp),parameter :: thr = 1.0e-10_wp
integer, parameter :: nat = 3
integer, parameter :: at(nat) = [8,1,1]
re... |
ee3c12cf8b580d5d6ccb4d3888c79c84ed969e690837bf919bffa54c7fba90ac | Fortran | 2,467 | 91 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
549f24d0f20b4edda197976216a816868fe6645682ff9371a6a5ee37acd7be85 | Fortran | 2,501 | 51 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
5b7f10de5691ddd5077d7839d731e8fbafbd3c42476af31f761a84075b53528d | Fortran | 2,533 | 81 | ! This file is part of xtb.
!
! Copyright (C) 2020, NVIDIA CORPORATION. All rights reserved.
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option... |
54a1151da2ac4a210d197298a2c670b2fd546cddf403a99ca03f91cd5c29c882 | Fortran | 2,586 | 79 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
5a9e900eadcc34b894579a153f526d6969635d8cb95ce34930a37ac4a44c010b | Fortran | 2,625 | 84 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
e58ed2de372ec6e009613a0ea082191f517b3468f3b930a5679ce0a54e3e9092 | Fortran | 2,649 | 79 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
f9da942b83fc688d2927e0e2cb4ac525d6a753267a304b9f0e9069564b22f7c6 | Fortran | 2,663 | 100 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
1241ae9c9c634d3c2d5de4c4c23242e3406bb07725c7f7d811b00ba606913b83 | Fortran | 2,667 | 92 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
11c98e52d2dc9878694dbd231940f7eda5fbda0017447797c06aabbff4903dd5 | Fortran | 2,703 | 88 | ! This file is part of xtb.
!
! Copyright (C) 2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
! ... |
4b161f27cec885ac0487fc030ce5607aa0122d91dbe40b15e4f848ab1796fce4 | Fortran | 2,756 | 127 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
9413920979105a447483a93a7b219071101c32656863a79cde4b5b3e4a7c430f | Fortran | 2,788 | 100 | ! This file is part of xtb.
!
! Copyright (C) 2021 Christoph Plett
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
! x... |
45109486309915f1722148a5f5e949a5621d13009a1320264056cd0aa25c8bc8 | Fortran | 2,841 | 106 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
9c2a2d2927a806d8e9d799a2c5e52b807460885312a192d8d7c889c0cf15b400 | Fortran | 2,844 | 97 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
ab40dcd2ce79927437e6c38dd7e7e7aaa9a6f3e1730dbc74e47457538aeff435 | Fortran | 2,861 | 96 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
2d8073523987e922ebc828c8496c2e55cfaa0bf5e349947b1c9e6f0250039aa1 | Fortran | 2,917 | 115 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
2eb76b799d0958bddcdf876facff547b27585e4b8b8caf6f4daa20d2ab449d25 | Fortran | 2,921 | 108 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
6f0d958d3db5a56fb7aa0a5f85150e1992922f8b7fbd2f682e2c969ae4457c27 | Fortran | 2,923 | 98 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
f7e7ad95edbd74eaad31c8837e76ad85b68bdf1ba0b933c30a18654dbf93b6cf | Fortran | 3,031 | 64 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
331a1e07c88250622d16bbfcbfb8b064f985521a42e33f358abe0b03cf58756d | Fortran | 3,049 | 108 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
06d11a37bee5bd52898bef40efa75d9735857748d3990d3d7528604efa6ee666 | Fortran | 3,100 | 106 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
a27990c4c540e1badf437428cf074367dcddf73da4bd4b0ad9d4bf0186c75fba | Fortran | 3,100 | 73 | ! This file is part of xtb.
!
! Copyright (C) 2017-2019 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
3e2664cdf07216d159a8d7c42af41f12017f6018e5c7c4aec1cc539fef97c0eb | Fortran | 3,145 | 83 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
68d3dfebb8b91352aabc9b7fd01dd5a7f7a4c45f42837d1d6f5083b406267861 | Fortran | 3,181 | 111 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
5e78fb865759a8a81c18dbf16501962999bfa3969d50d7bfef2eacf7904ae722 | Fortran | 3,193 | 140 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
f0a33fd438c9ab416636d7ec9a4cb38aaf8ebf7d830d47b3c8e2ff10abc702d4 | Fortran | 3,195 | 113 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
b44e3c1f1f184dda60fd82b596ac6aebc86f803d13c6c37b938f92e025f449db | Fortran | 3,264 | 96 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
76918f2776a8ce39630249591b1bb9da5175e9d1dfb146a04fee47188e389372 | Fortran | 3,280 | 77 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
c1ed6b9f54f41730a37d8d0f57e6f91d958024b0601e8cdbf459ae3ab45d426f | Fortran | 3,295 | 52 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
6acbf7bc84ffa899293250665e028a3dc47226019fca1ceb77e781b3a14c7e62 | Fortran | 3,299 | 100 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
d10f741df062655dbfb19fd031f428cfcc6c23be839c40ec1888df75cb816f02 | Fortran | 3,300 | 90 | subroutine test_latticepoint_pbc3d
use assertion
use xtb_mctc_accuracy, only : wp
use xtb_mctc_boundaryconditions, only : boundaryCondition
use xtb_mctc_convert, only : aatoau
use xtb_type_environment, only : TEnvironment, init
use xtb_type_latticepoint, only : TLatticePoint, init
implicit none
... |
7acbd1a02dbe8f9e4d6ca3f00663a3f78c516d33a7d6259b0a94bc58908380f3 | Fortran | 3,319 | 59 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
6614058e17307049181cb362033dbf8081811ad776a023a7430f4249d58dfdd3 | Fortran | 3,400 | 69 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
d4b69d5cd953087678c515e425b78986e4ef90ddac1f11ca2a711cccc237f5f6 | Fortran | 3,416 | 95 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
c0f32a2b6b64f799406f7bdde2f2194452fd4314f1c402954c14f2d91858c799 | Fortran | 3,437 | 90 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
694ac0c0a18dfc5ce5dfb98b3d58f14a028f373993b85d40c5f046082354feea | Fortran | 3,446 | 141 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
ba202dfda619b60143e12992cb2e44fa474f668564a0403b3807058144897965 | Fortran | 3,467 | 99 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
5ce2d021a98bb730bae21179f45dfa81bbae0ca2538d9867b26ba22b85303dc8 | Fortran | 3,498 | 76 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
a3dbe00dae33c97ee95f6e3d7fccb5769ca4e02e24285bf742fb825e99794993 | Fortran | 3,545 | 91 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
ae1764295107f0e9616773afc513e434286833376762fd083f41a1422629061a | Fortran | 3,546 | 98 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
ae06cc9d39eeefa3adf706beccc3083e1f3fb17b410ab244c536622b4b1e10c7 | Fortran | 3,611 | 146 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
b2fb8513e717ace8e2a222f3f7ef6687be9214464cdf17b248e3069b398d7107 | Fortran | 3,615 | 99 | subroutine test_pbc_tools_convert
use xtb_mctc_accuracy, only : wp
use assertion
use xtb_pbc_tools
implicit none
real(wp),parameter :: thr = 1.0e-10_wp
real(wp),parameter :: cellpar(6) = &
[9.09903131_wp, 9.09903131_wp, 30.46049560_wp, 90.0_wp, 90.0_wp, 120.0_wp]
real(wp),parameter :: lattice... |
1a41b80d2f2f6e67362e7f2127e2c0c4098dd2fd36d5de474f97ab40b1032edc | Fortran | 3,632 | 132 | ! This file is part of xtb.
!
! Copyright (C) 2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
! ... |
1c9d7be55c45e5ee92dd481a44986081c77115cea8febf4de8665539e94095ab | Fortran | 3,639 | 115 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
8b93f7d5aed16530e4f8c00399ac4f00520cd77765d18e47e60d97e5b2eab8a0 | Fortran | 3,642 | 130 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
a859b23e1470219c4ec00219522aa1f793dbb0e7e73b07752d01f948cc2f592f | Fortran | 3,723 | 145 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
e0ded77f3c06b5d44bd47532b786d120065ef2f9936614118870d5e365de6eb3 | Fortran | 3,731 | 100 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
01a10279f4a4f571042ccee6173ecdbcb75642741b7c75efcae1aa3b3c2ed234 | Fortran | 3,780 | 127 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
bde148a4f51b22147ae445e6078788357dde8ab47396a19b9d98592c9dfb573f | Fortran | 3,816 | 118 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
aef55029a5d1c75560866ef19459eeba1d1418fb1f5ca87f201ccbef1553dafd | Fortran | 3,819 | 183 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
1f9efc10e2ce2d003872f9db7c23c2e145b73a6fe3c5035c98d3c2016733b336 | Fortran | 3,922 | 128 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
ce5cd7b653d65002de41923a8a94e07ceb7726a49ba8825cc5e6b458db767e93 | Fortran | 3,972 | 142 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
d5584f1d36828c76cc31a57e6a5bf9519d93d392bfcf817011712eaae6722e87 | Fortran | 4,087 | 134 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
aff177eeb2989fddf0a37a2330dbe099699753bd3440a8e099cb171c5ccfa124 | Fortran | 4,098 | 138 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
0dc8c0019ea2a5740927d2107b893d71f4bf16c39bb6f4f5ca7b6a6f4041a059 | Fortran | 4,110 | 149 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
6b354ef9e1e24d6e06b01fbd4c52b80435bf329a06c3b7812c01074e8306a4ce | Fortran | 4,171 | 150 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
af93784bc798862fd688542f9586b728e3d2f940cd75c076dfc1151e16a69e75 | Fortran | 4,185 | 145 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
2f6f9e692d1ca85827b2abc2e777432dcb70aa4bb8f19d97dc4616774f71985a | Fortran | 4,199 | 105 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
27887480f024db4902ea1c0911b535728be9ad09679ea619960df75d5cba5389 | Fortran | 4,208 | 110 | subroutine test_class_molecule_mic_distances
use xtb_mctc_accuracy, only : wp
use assertion
use xtb_type_molecule
use xtb_type_param
use xtb_eeq
use xtb_disp_ncoord
use xtb_pbc_tools
implicit none
real(wp),parameter :: thr = 1.0e-10_wp
! SiO2 (random, no symmetry)
integer, parameter :: ... |
ef0fd62426c5be1c7cec8edc18d460023d7e46f016aa0a49a2c067f4c33fed41 | Fortran | 4,233 | 137 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
0662bb247de36046422e88f89320b01006131532b29585ad001a5fc0cd17a367 | Fortran | 4,244 | 167 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
0f85df002117275e6a5eeb297b572865bd8f3ba1b20addb976fc23af01a76d2c | Fortran | 4,285 | 163 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
c562f22f1bdb1e3dbfbb5bf0e62ed154ed0c314f101128b09de9ee36dd3d30e3 | Fortran | 4,305 | 135 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
e8c7a656909c09181cba26c3d2250186a6fcab7cf1d5896bad7ff91680f6520c | Fortran | 4,374 | 107 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
3b321a385b1ed00c3aab1614e5a800a00ca1129a6978c9e84ce658b3e2d74970 | Fortran | 4,409 | 190 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
28b35a706a3bd62fc7b947492b64b7125043b03bd02af66d458ca82b7fe278c3 | Fortran | 4,421 | 142 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
ebab55eef03536a625237bb2423d922350e47c0f239bdfe624afea1f2a0b7048 | Fortran | 4,425 | 157 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
aa84e499f499eb8fa0a59cfa4c7dd4c440351ef8c1b7355f61a03c13786d1f75 | Fortran | 4,444 | 185 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
41ca7f0b6e6b687e864bd19ce3c161f1d420d7dfe68a51bf83e1e4cb7b0425cf | Fortran | 4,472 | 187 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
65c007ed7addc5dfdca249948e22bdc7be2b84b8edbad3cb4194780f296fdfe8 | Fortran | 4,525 | 205 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
0d1096651e7199a3764ea8d8699ce2ae2830f541a68590e5e970a7f62467d647 | Fortran | 4,553 | 128 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
70c4c61eadb1ee7c2d70557be4256c2d53c5f3ac2b06ece4c242f66db52ba2fa | Fortran | 4,555 | 129 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
d4a0a404551f6e5b0f8d36fcee61020d773c1711d0f96e3caa521f9071397c4e | Fortran | 4,567 | 159 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
dd702f4869e8b983a2afb4f09702509dd1632318ad2de4cf355f2938c5a9d3fb | Fortran | 4,607 | 196 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
f8a3f838ca5f65fcf05adc5f89321a03159123e8a0556c603725a0d0c619e884 | Fortran | 4,644 | 149 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
426c81dfe09acb1c13f6257fbff001405246d2547e9469e988fd867d2cc5db84 | Fortran | 4,665 | 163 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
64a5687ae62cecac065dfe4238b9860b988000eff7a0dde042b3482091510efe | Fortran | 4,738 | 141 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
23fc72580f52c2d36837598fa08e57188e0bce704d3874e3f4cbac35b6faaa5c | Fortran | 4,744 | 174 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
d739c8855a7c8dd84b4e344d2d9134295f1861c0d5d96017958890634a0b7c1e | Fortran | 4,747 | 119 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
7454aa93cf19f4741c83377b79ac9addb34e2bf0e1fa8b10c99f60ca7075ca0c | Fortran | 4,810 | 143 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
d9c8379c42485992989dd2352c9edf29300da23aaf19e20b70d4b23b80bb6dd6 | Fortran | 4,810 | 88 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
bb1361479d35bbe3c24615c936777336a64c8e6c6314688d97bcff1ddbca96c0 | Fortran | 4,878 | 124 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
7162014d5f84c1b9613853f02e86a6efb33f2225d4f3d6ffba2317b28097068c | Fortran | 5,065 | 147 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.... |
51977f9cf3b09d06f9cfa98c4c874e7dd03715dee694ca14fefbb85aa93e94d8 | Fortran | 5,109 | 189 | ! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
... |
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