sha256 stringlengths 64 64 | language stringclasses 28
values | size int32 1 491k | lines int32 1 23.2k | content stringlengths 1 200k |
|---|---|---|---|---|
8f83015f77b7c8e1ac2551e81bc3e4d0d58e57db67a8900025cac42934f2017d | Fortran | 5,128 | 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.
!
... |
22ed9a8e63996d8716f2de15b050f38a18dc59ed3a021b30753eb14d2dc0351c | Fortran | 5,153 | 161 | ! 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.... |
177208fb00aef3d92728bae2a2a275950eb733868e6b89d7825f05cfc1a8f36b | Fortran | 5,178 | 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.
!
... |
e928e253cb7f813256fc08cf2bfc29eee59b7b3b03b8df4905cf41327a073cc1 | Fortran | 5,380 | 133 | ! 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.
!
... |
40ef1c7b23d104dbe2ec9ae47145fb414d86a8aa7bcf9cb05ddee5ad72b843e2 | Fortran | 5,410 | 199 | ! 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.
!
... |
1e4cf4237749627d426d9ddcdc9030f826e347e02206036949f3972b54e4973f | Fortran | 5,422 | 195 | module assertion
use, intrinsic :: iso_fortran_env, only: int16, int32, int64, real32, real64
use xtb_mctc_io, only : stderr
implicit none
private :: stderr
interface assert_eq
module procedure :: assert_eq_char
module procedure :: assert_eq_int16
module procedure :: assert_eq_int32
... |
82a950a2b4e774ea4d1b98a377e5955843c1e582038c0e4d82588eaf88a3ef71 | Fortran | 5,439 | 179 | ! 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.
!
... |
f1fe867655859edebe81a7415d6cdce050330cfcbc4546598f81e3233754bc87 | Fortran | 5,463 | 181 | ! This file is part of xtb.
!
! Copyright (C) 2019-2020 Sebastian Ehlert
! 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 ver... |
512050dbd1615ee8b4c66779f3b4d1dde1eac8efa02868a76a80493f2c4ce69a | Fortran | 5,495 | 186 | ! 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.
!
... |
8673970008cc9da08c192a0bd2518b8368a09ed5cc5cfdb6d04c41996933f4cd | Fortran | 5,520 | 222 | ! 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.... |
c5c2d56c7e3a9814b70d9b8be8295b5d12f620550fe5f5b6c8b07fb16bb9cd46 | Fortran | 5,579 | 208 | ! 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.
!
... |
be4a8d3fb5448b2328a589df250070dbb39d1359d3e662b6cd661efa07772769 | Fortran | 5,700 | 195 | ! 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.
!
! ... |
ad6614b6a6d6935f00d59489102a2712aa742f041bcb635c79e27f8d47ecdd14 | Fortran | 5,839 | 215 | ! 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.
!
... |
877865c76ef54e236cf5a83b61968db8ad44e38a7934c781213d6dd342acc646 | Fortran | 6,022 | 208 | ! 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.
!
... |
df5faa28e6257a528a9ac3a9904fbef5dbd613dd280dab5e59f1140775d715fa | Fortran | 6,030 | 158 | ! 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.
!
... |
ad5356dc63408f1590f5128cabbf01fa3faf13bcd5315f3d068d196389c2eeaf | Fortran | 6,043 | 213 | ! 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.... |
66dbd1ac55aeb737d22e77e77ff60f3d780b97cc40fafde10d7e00320b1e2ee0 | Fortran | 6,089 | 212 | ! 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.
!
... |
63bbd512263a65c263b5fe6c66dfcbff225a9f435b821e498705471cd7abe87f | Fortran | 6,292 | 152 | !------------------------------------------------------------------------------
! 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 Foundati... |
bffc767c845cc8a4b810c27f50948e9389ce7758f78f281c9d2321d08ce70a62 | Fortran | 6,339 | 211 | ! 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.... |
5c6f925aab1931bd287757013e7a796cde3e0c89ff5d93099349627bb3efee30 | Fortran | 6,441 | 242 | ! 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.
!
... |
0cfd24bba03344473b8110b80114df057aa70d5c8bc52d553220c6f5ad619ab2 | Fortran | 6,517 | 240 | ! 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.
!
... |
f9ce0ea711b6a3ea144a457fbd88b1ccb4ad0abe6cf43085e62e7ac69b9a4962 | Fortran | 6,544 | 240 | ! 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.... |
179b0146c2bd46d40bd59dd937807e5f56fa101a7af05838f321a14866f5a2e0 | Fortran | 6,630 | 221 | ! 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.
!
... |
48ebf4b3d2757f0bcd5260b0368a36ab22b174b6092f143cc6b411ec0edd0bd2 | Fortran | 6,728 | 243 | ! 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.
!
... |
f7fb9aa89209120c85ddb97bd6b99a24a96eac160bca871775a5996543a0faa3 | Fortran | 6,767 | 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.
!
... |
1011911aeb67b94ec029828bc5bc8afd0f6e1431472dbc8f8790269dde43b7b8 | Fortran | 6,815 | 221 | ! 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.
!
... |
e61719620885d5f5bfc883060eb78e34ede9a84add39675ed0f74f166c845f1f | Fortran | 6,896 | 216 | ! 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.
!
... |
5dfa37791c5069e066e91c276f1d0d833b7b5c422f3023899e7fb3ece829635e | Fortran | 6,925 | 224 | ! 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.... |
0080a54d46411956579dcee2c65bc0b29cbe0cee3637f5404c321b9034d31545 | Fortran | 6,936 | 211 | ! This file is part of xtb.
!
! Copyright (C) 2021 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.
!
! ... |
5be08956cc2bd8ee1626769b6ee3e4fa545b2f6efaaf026435f99555cc36bcd4 | Fortran | 7,033 | 204 | ! 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.
!
... |
0129841d80c32b6eda85585bfde664c7d246e6c3ac1ca20fbcbc5e318fe89bc0 | Fortran | 7,102 | 236 | ! 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.... |
a4207cddcfa92da130d99cdffaa9ed3130a437444bc29d3bdcc9082afe035d86 | Fortran | 7,183 | 177 | !------------------------------------------------------------------------------
! 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 Foundati... |
cf8da85e0889c5b0a4de9675ecdd7f3370e479f8043e246e5dcf959f4f41ddc0 | Fortran | 7,240 | 242 | ! 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.... |
3b9d5c1071b33b9cf2419e6af2b3bc18e57de156d557eda8dc00d0a880d2e40c | Fortran | 7,251 | 328 | ! 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.... |
97b5633b41ec778cf3110293bcb53a2f434999db0d83bcec91287eb007c2fa9b | Fortran | 7,268 | 176 | ! 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.
!
... |
d319017da0e11d0dfff3c636f437122553c8e5611274ab67e6bf39008b1c4a9f | Fortran | 7,333 | 199 | program peeq_tester
use xtb_mctc_accuracy, only : wp
!$ use omp_lib
! ------------------------------------------------------------------------
! general purpose library
! ------------------------------------------------------------------------
use xtb_mctc_global
use xtb_mctc_timings
use xtb_mctc_systools
... |
85321b664add59c8d1234875402c2f94c74ae168e0227d73140a7d24a0383ce8 | Fortran | 7,338 | 245 | ! 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.
!
... |
986d35af352ed97bc481987e07c78e382a21913a3cacf69a3aca244fe1f453e0 | Fortran | 7,418 | 237 | ! 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.... |
873d57378f5d47f72e51d1ae8878c46ce6247335a9978528b6bbcd7e54437ef0 | Fortran | 7,595 | 219 | ! 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.... |
727ac12e4bf98485f5cc8b7bc109ddb267e681f2bd30cfa1a7387eb1257aebe9 | Fortran | 7,627 | 202 | ! 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.... |
b9f2ef1245c0e5d3bfd7a2d4332a60326cd3f3da8e9a5a6f7935bd10585cecb7 | Fortran | 8,065 | 125 | ! 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.
!
... |
89f80636f2c990a446b334aa97d799f1a4f0f3f1ea6c2cfff4a01d7819145653 | Fortran | 8,354 | 354 | ! 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.
!
... |
1eca59b13cf7635bdcbc602b8cdd9bbf46d6eb48798d919ecb840661a06080d1 | Fortran | 8,389 | 263 | ! 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.
!
... |
a564580c58dca6ba8e558f66a79568e8b64c855d287b9702face262d95e527c3 | Fortran | 8,475 | 173 | ! 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.
!
... |
8022a596792f5e5383627cd66c03e6b42282c6454343d9bcf52b5c582ddec697 | Fortran | 8,509 | 289 | ! 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.
!
... |
a6e1e0ff30c6db1808c2514fd39322df4da94bef39778fee08030dc8886278f8 | Fortran | 8,532 | 295 | ! 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.
!
... |
9f4923399eddee6885c560b96530d8400e5a3d59a49aa44bb670c67d120d600c | Fortran | 8,598 | 232 | ! 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.
!
... |
a201d82c23648c114436018a62e8bf47b71e03c95ed500412a3b799218f56a49 | Fortran | 8,769 | 273 | ! 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.
!
... |
a81aec30f942c46fad9e32beed4d9e16b7094c151a298ff25fa0437070b49430 | Fortran | 8,860 | 320 | ! This file is part of xtb.
!
! Copyright (C) 2019-2021 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.... |
d2b11860d1188d5155453b5386e5b42bbd54bb8096873235e4fc550fa3ee67cd | Fortran | 8,873 | 211 | subroutine test_symmetry_water
use xtb_mctc_accuracy, only : wp
use xtb_mctc_io, only : stdout
use assertion
use xtb_thermo
implicit none
integer, parameter :: nat = 3
integer, parameter :: at(nat) = [8,1,1]
real(wp) :: xyz(3,nat) = reshape(&
[ 0.00000000000000_wp, 0.000000000... |
17ade0892ccccfc21cf12f5845761705e4f2812edfcc53090cb298d7162ea689 | Fortran | 8,897 | 259 | ! 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.
!
... |
fc94d0b83495f28ff5c1c71e187a7f3d234ac22fc4b5199015dd492e59dcfc33 | Fortran | 8,925 | 295 | ! 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.
!
... |
e7c6e2bb8d81bf3137c34ee330cc937a7bb5e28ed4a7de4cd661d91ce8ae5a55 | Fortran | 8,953 | 325 | ! 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.
!
... |
7b2d992ae53c176baa992d81cf7d3d81c4e2e89ee95aff79dcdc2f32ee66e599 | Fortran | 8,957 | 240 | ! 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.
!
... |
899787a73cec47e0ee94d03e56dac9fa279a4a669f344b281c13104104b90906 | Fortran | 9,100 | 231 | subroutine test_axis
use xtb_mctc_accuracy, only : wp
use assertion
use xtb_mctc_convert
use xtb_type_molecule
use xtb_splitparam
use xtb_axis
implicit none
real(wp), parameter :: thr = 1.0e-8_wp
real(wp), parameter :: thr2 = 1.0e-5_wp
integer, parameter :: nat = 6
integer, parame... |
77c65eefb5b4aa0b7ffb153bc6c0cc0f17fd1d019028b887fee5caeb76cb1521 | Fortran | 9,118 | 234 | ! 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.
!
... |
1942fedf60ce99508bac5c2817fa6aa3cc7c6137edb309d3e923fd45c064563e | Fortran | 9,228 | 366 | ! 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.... |
a02c14d1bf0bcbbede345baf469356bb86d2a57ed60025fd0d5ae877a4753ab7 | Fortran | 9,296 | 358 | ! 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.
!
... |
a80fd9aa85d3c3b7c07f82d86e0f7bbfaa88df4cfd1147b0d7f5a59cda4c0ae4 | Fortran | 9,543 | 408 | ! 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.... |
9616ffd0682525657b5e6dbcdae745f251a1f86a2079c644fb7e21dbc6d16e97 | Fortran | 9,671 | 333 | ! 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.
!
... |
eadecfe0eb6f6d17137cde3c75dd344e158ae4fff5b520014493136a1c027121 | Fortran | 9,807 | 206 | ! 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.... |
d5d02729ef3e1c177a2643ee2ebf74264bfe6e42654b4be948f6ae4d55d6a813 | Fortran | 9,848 | 407 | ! 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.... |
fc7213e6456b9dd08cf77681419994af640f9fb546b0f8feba86ea86be6c9aeb | Fortran | 9,858 | 323 | ! 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.... |
729d6cb35e92ec6f164832d7a5d42f4c8bcf0b24dd5de73ab84c641cf94bccbf | Fortran | 9,920 | 359 | ! 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.
!
... |
fab356d4c5c1fe19c20a8aa113afa7d492a76d835494f332e1a8d84de4659f4a | Fortran | 9,931 | 336 | ! 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.... |
da12950884e83e5c76df27ab46218d1b2ae410a898e93ef5c19cb67c361a9e9e | Fortran | 9,962 | 326 | ! 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.
!
... |
ba2ddc80a3c4c9eee28278197427f6ced55d16b1b004099dcce6223ba5092924 | Fortran | 10,026 | 324 | ! 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.
!
... |
1e1e2209d4ffea65570690292658ba263ef9132c327a6397ff52019278beff7f | Fortran | 10,284 | 351 | ! 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.... |
d99d96ad6d925412faaa6a91b646e246cbba6489fb70d0547e07972b5bde42c0 | Fortran | 10,296 | 345 | ! This file is part of xtb.
!
! Copyright (C) 2021 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.
!
! ... |
9ce59d78b2efb025f8f546e34f15d4e053fdc151283010ff4da29465ef8be0d6 | Fortran | 10,355 | 268 | subroutine test_eeq_model_gbsa
use xtb_mctc_accuracy, only : wp
use xtb_mctc_io, only : stdout
use assertion
use xtb_type_environment
use xtb_type_molecule
use xtb_type_param
use xtb_solv_gbsa
use xtb_solv_input
use xtb_solv_model
use xtb_solv_state
use xtb_disp_coordinationnumber, only... |
1324a14ddb690de320f29b9e0c13f0089a19bfcca1b37778c393ee61026fc3a7 | Fortran | 10,469 | 350 | ! 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.
!
... |
dad69ba2a9516087f5090d51e6d4d377c6d274b6559f6632c8d2a54c8265442a | Fortran | 10,508 | 380 | ! 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.
!
! ... |
caef129c076db7e6409d250bde1a045803713e62f8c5fc5b3f442ff046f9cd0e | Fortran | 10,626 | 270 | ! 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.
!
... |
c17508e95239cd9c614bedb8d57f922c3123e703249a4018d2ba9139c87ca47a | Fortran | 10,750 | 319 | ! 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.... |
2d8fca21dbc3d3c6a4112966de178dd55b9e554c002e55e965375ec690275315 | Fortran | 10,938 | 372 | ! 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.
!
... |
141223d64f54017424b4602637e7d78e34d6bfc00111aba6475afdcddd5ef77a | Fortran | 10,949 | 309 | ! 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.... |
114aca3f7f1383bd3e598a73bd95ede0ea8b671880654073085a1919378b4b97 | Fortran | 11,006 | 398 | ! 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.
!
... |
ca45e271f8c0cb6524927900ecaef9b4551d769b132ecb12ef7e92fbbfa964cd | Fortran | 11,094 | 266 | subroutine test_repulsion_cluster
use assertion
use xtb_mctc_accuracy, only : wp
use xtb_mctc_constants, only : sqrtpi
use xtb_mctc_la, only : contract
use xtb_type_environment
use xtb_type_molecule
use xtb_xtb_data
use xtb_xtb_gfn2
use xtb_xtb_repulsion
implicit none
real(wp), paramete... |
9830be05b4a413460f8ee40ace49c12c244ade578f0dcaef3ec23f7f2ad42078 | Fortran | 11,139 | 247 | ! This file is part of xtb.
!
! Copyright (C) 2021 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.
!
! ... |
6eab14debaa9ef98a25d8412021367758f78350142d31f3625312b78e67532b5 | Fortran | 11,196 | 386 | ! 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.
!
... |
b02fdef436486b620f2cbe904b45d38cddc224f867e6721048807b5ef6707660 | Fortran | 11,302 | 326 | ! 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.... |
5fb92cede5541d65ab4d743cd6fef231d890df867646ac617979b0e9afc6c898 | Fortran | 11,339 | 369 | ! 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.
!
... |
c82f8c4f376f93932c276b35e008d82de30df37c306fe57d134039b922a5e071 | Fortran | 11,550 | 470 | ! 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.... |
57a5de1ca501451b6ad33b203fa693e02c1317b9266c981bb23d054c6d73eba9 | Fortran | 11,721 | 358 | ! 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.
!
... |
d1cefeba23d0e43ee9d6ed59d44e187495627febc5a6d1c7f0ca20f4901d2ac0 | Fortran | 11,829 | 424 | ! 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.... |
89198477bab72bd1b17288886c41037d89343637cbcd8dc5f6a8d9b63fc2a738 | Fortran | 11,851 | 527 | ! 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.
!
... |
e1de544ede5f043e27e9c2e6425fa84d383f9a0a695a31d364e20315a11fa3aa | Fortran | 11,950 | 398 | ! 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.... |
ae315b64d3c35f3f017cef1cee3b2f838a1bd1250497948d32cb6003ac67dd89 | Fortran | 12,054 | 393 | ! 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.
!
... |
020eaaef52160b3a7115e0a3b17ecfe26c9f9dc0f075d023e43d1878120bd056 | Fortran | 12,253 | 368 | ! 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.
!
... |
5ed6720d17c43cd90a80180f0a9ef00fb62d45677470c4849ad3c1034f25c480 | Fortran | 12,516 | 441 | ! 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.
!
... |
74d6011f06c4bbb15af0e6a22d6881af3f42bc41cc23f051a0ed87409fce4dc6 | Fortran | 12,536 | 242 | subroutine test_ncoord_pbc3d_latticepoints
use assertion
use xtb_mctc_accuracy, only : wp
use xtb_mctc_convert, only : aatoau
use xtb_disp_coordinationnumber, only : getCoordinationNumber, cnType
use xtb_type_environment, only : TEnvironment, init
use xtb_type_molecule, only : TMolecule, init, len
... |
a155d7df850029ef71b54badaed20ea1a5c3aa19782c4cba05b75ba883c6e483 | Fortran | 12,842 | 336 | subroutine test_eeq_water
use assertion
use xtb_mctc_accuracy, only : wp
use xtb_mctc_io, only : stdout
use xtb_coulomb_gaussian, only : TGaussianSmeared, init
use xtb_disp_coordinationnumber, only : getCoordinationNumber, cnType
use xtb_type_environment, only : TEnvironment, init
use xtb_type_mole... |
d40e31d3cb06a0277afe007cb9078627f319b8f89b68228f8e6234e4333cbea4 | Fortran | 13,008 | 482 | ! 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.
!
... |
ac92ad6a85b8bd92e47cb6a6cab4ab3e1c978c674aa3ceab39f407ab3456f9cf | Fortran | 13,040 | 446 | ! 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.
!
... |
1c44eaea85899447635bcf52e108b4fcd0d6e11ab06727ca411b7834564b0c78 | Fortran | 13,120 | 520 | ! 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.
!
... |
a432e0eb03f88eaffd94cbddf08d0231b4f7d6fad01b758f37247101a9d3ef0b | Fortran | 13,199 | 361 | subroutine test_peeq_sp
use xtb_mctc_accuracy, only : wp
use xtb_mctc_io, only : stdout
use assertion
use xtb_mctc_systools
use xtb_type_options
use xtb_type_molecule
use xtb_type_wavefunction
use xtb_type_basisset
use xtb_type_param
use xtb_type_data
use xtb_type_environment
use x... |
41a91c960997cb34cecd5eacf19d05eb47315263206efa00ba963e1ceb88147c | Fortran | 13,372 | 421 | ! 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.
!
... |
9da415a747d8925c2c7c21122eca355dc45859d641d59870432cd80d236d1878 | Fortran | 13,712 | 440 | ! 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.
!
... |
f273b151c5c9dd6ec9fd07b7f7906472540bda8c2af7f0acaa2571dca3582643 | Fortran | 13,813 | 505 | ! 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.... |
f179aaeef61dc5a4615f112d6f645471742eee884c0269b4d98966e1cd6a26e9 | Fortran | 14,517 | 340 | ! 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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