From 56a668b8a10791821d9ab7684d809b118eea7b54 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 17 Jan 2019 14:00:37 +0100 Subject: [PATCH] Removed EMSL dependency add added text files --- INSTALL.rst | 29 +- TODO | 9 +- configure | 20 +- data/basis/00_README.rst | 266 + data/basis/3-21++g | 466 + data/basis/3-21++g_star | 241 + data/basis/3-21g | 1904 + data/basis/3-21g_star | 209 + data/basis/3-21gsp | 335 + data/basis/4-22gsp | 401 + data/basis/4-31g | 254 + data/basis/5zp | 1063 + data/basis/6-31++g | 629 + data/basis/6-31++g_star | 655 + data/basis/6-31++g_star_star | 667 + data/basis/6-31+g | 2 - data/basis/6-31+g_star | 655 + data/basis/6-311++g_2d_2p | 735 + data/basis/6-311++g_3df_3pd | 695 + data/basis/6-311++g_star_star | 697 + data/basis/6-311+g_star | 683 + data/basis/6-311G_star | 995 + data/basis/6-311G_star_star | 1019 + data/basis/6-311g | 965 + data/basis/6-311g_2df_2pd | 385 + data/basis/6-31g | 1113 + data/basis/6-31g-Blaudeau | 75 + data/basis/6-31g_3df_3pd | 609 + data/basis/6-31g_star | 1153 + data/basis/6-31g_star-Blaudeau | 79 + data/basis/6-31g_star_star | 1173 + data/basis/6zp | 1291 + data/basis/{vdz-ano-bfd => ano-pvdz_ecp_bfd} | 0 data/basis/{vqz-ano-bfd => ano-pvqz_ecp_bfd} | 0 data/basis/{vtz-ano-bfd => ano-pvtz_ecp_bfd} | 0 data/basis/ano-rcc | 57305 +++++++++++++++++ data/basis/ano2_ames | 849 + data/basis/ano_ames | 2162 + data/basis/ano_bauschlicher | 2487 + data/basis/apr-cc-pv_q+d_z | 1227 + data/basis/aug-5zp | 1229 + data/basis/aug-ano-pvdz_roos | 5246 ++ data/basis/aug-ano-pvtz_roos | 6631 ++ data/basis/aug-cc-pcv_t+d_z | 491 + data/basis/aug-cc-pv5z-pp | 7602 +++ data/basis/{av5z-bfd => aug-cc-pv5z_ecp_bfd} | 0 data/basis/aug-cc-pv_5+d_z | 727 + data/basis/aug-cc-pv_6+d_z | 835 + data/basis/aug-cc-pv_d+d_z | 409 + data/basis/aug-cc-pv_q+d_z | 589 + data/basis/aug-cc-pv_t+d_z | 505 + data/basis/aug-cc-pvdz-pp | 2458 + data/basis/{avdz-bfd => aug-cc-pvdz_ecp_bfd} | 0 data/basis/aug-cc-pvqz-nr | 3379 + data/basis/aug-cc-pvqz-pp | 5723 ++ data/basis/{avqz-bfd => aug-cc-pvqz_ecp_bfd} | 0 data/basis/aug-cc-pvqz_sbd | 563 + data/basis/aug-cc-pvtz-nr | 2481 + data/basis/aug-cc-pvtz-pp | 3907 ++ data/basis/{avtz-bfd => aug-cc-pvtz_ecp_bfd} | 0 data/basis/aug-cc-pvtz_sbd | 466 + data/basis/aug-cc-pwcv5z | 1339 + data/basis/aug-cc-pwcv5z-nr | 4839 ++ data/basis/aug-cc-pwcvdz | 673 + data/basis/aug-cc-pwcvqz | 1383 + data/basis/aug-cc-pwcvqz-nr | 3559 + data/basis/aug-cc-pwcvtz | 913 + data/basis/aug-cc-pwcvtz-nr | 2641 + data/basis/aug-dzp | 4183 ++ data/basis/aug-pc-0 | 521 + data/basis/aug-pc-1 | 2339 + data/basis/aug-pc-2 | 1171 + data/basis/aug-pc-3 | 3985 ++ data/basis/aug-pc-4 | 1483 + data/basis/aug-pcS-0 | 496 + data/basis/aug-pcS-1 | 713 + data/basis/aug-pcj-0 | 397 + data/basis/aug-pcj-0_2006 | 391 + data/basis/aug-pcj-1 | 569 + data/basis/aug-pcj-1_2006 | 563 + data/basis/aug-pcj-2 | 723 + data/basis/aug-pcj-2_2006 | 771 + data/basis/aug-pcj-3 | 997 + data/basis/aug-pcj-3_2006 | 1091 + data/basis/aug-pcj-4 | 1285 + data/basis/aug-pcj-4_2006 | 1403 + data/basis/aug-pcs-2 | 955 + data/basis/aug-pcs-3 | 1360 + data/basis/aug-pcs-4 | 1764 + data/basis/aug-pcseg-0 | 1091 + data/basis/aug-pcseg-1 | 1443 + data/basis/aug-pcseg-2 | 1991 + data/basis/aug-pcseg-3 | 2773 + data/basis/aug-pcseg-4 | 3543 + data/basis/aug-pcsseg-0 | 1169 + data/basis/aug-pcsseg-1 | 1551 + data/basis/aug-pcsseg-2 | 2109 + data/basis/aug-pcsseg-3 | 2917 + data/basis/aug-pcsseg-4 | 3711 ++ data/basis/aug-pv7z | 645 + data/basis/aug-qzp | 3997 ++ data/basis/aug-tzp | 3322 + data/basis/cc-pcv5z0 | 138 + data/basis/cc-pcv5z_ames | 139 + data/basis/cc-pcv6z | 732 - data/basis/cc-pcvqz_ames | 129 + data/basis/cc-pcvtz_ames | 121 + data/basis/cc-pv5z-nr | 4499 ++ data/basis/cc-pv5z-pp | 1798 + data/basis/cc-pv5z_ames | 282 + data/basis/{v5z-bfd => cc-pv5z_ecp_bfd} | 0 data/basis/cc-pv8z | 204 + data/basis/cc-pv9z | 146 + data/basis/cc-pv_5+d_z | 655 + data/basis/cc-pv_6+d_z | 751 + data/basis/cc-pv_d+d_z | 373 + data/basis/cc-pv_q+d_z | 529 + data/basis/cc-pv_t+d_z | 457 + data/basis/cc-pv_t+d_z+ | 343 + data/basis/cc-pvdz-pp | 470 + data/basis/{vdz-bfd => cc-pvdz_ecp_bfd} | 0 data/basis/cc-pvqz-nr | 3259 + data/basis/cc-pvqz-pp | 1481 + data/basis/cc-pvqz_ames | 266 + data/basis/{vqz-bfd => cc-pvqz_ecp_bfd} | 0 data/basis/cc-pvqz_sdb | 555 + data/basis/cc-pvtz+ | 339 + data/basis/cc-pvtz-nr | 2381 + data/basis/cc-pvtz-pp | 799 + data/basis/cc-pvtz_ames | 254 + data/basis/{vtz-bfd => cc-pvtz_ecp_bfd} | 0 data/basis/cc-pvtz_sdb | 462 + data/basis/cc-pwcv5z | 1195 + data/basis/cc-pwcv5z-nr | 4699 ++ data/basis/cc-pwcv5z-pp | 1938 + data/basis/cc-pwcvdz | 601 + data/basis/cc-pwcvdz-pp | 601 + data/basis/cc-pwcvqz | 1253 + data/basis/cc-pwcvqz-nr | 3439 + data/basis/cc-pwcvqz-pp | 1625 + data/basis/cc-pwcvtz | 817 + data/basis/cc-pwcvtz-nr | 2541 + data/basis/chipman-dzp+diffuse | 170 + data/basis/d-aug-cc-pv5z | 645 + data/basis/d-aug-cc-pv6z | 505 + data/basis/d-aug-cc-pvdz | 289 + data/basis/d-aug-cc-pvqz | 502 + data/basis/d-aug-cc-pvtz | 382 + data/basis/def2-qzvp | 4412 ++ data/basis/def2-qzvpd | 4568 ++ data/basis/def2-qzvpp | 4564 ++ data/basis/def2-qzvppd | 4720 ++ data/basis/def2-sv_p | 2304 + data/basis/def2-svp | 2366 + data/basis/def2-svpd | 2600 + data/basis/def2-tzvp | 3021 + data/basis/def2-tzvpd | 3227 + data/basis/def2-tzvpp | 3181 + data/basis/def2-tzvppd | 3387 + data/basis/dunning_tz | 207 + data/basis/dz_dunning | 323 + data/basis/dz_dunning-hay | 426 + data/basis/dzp | 3818 ++ data/basis/dzp_dunning | 349 + data/basis/dzpd_dunning | 197 + data/basis/dzpr_dunning | 382 + data/basis/dzq | 385 + data/basis/dzr_dunning | 360 + data/basis/dzvp | 2189 + data/basis/dzvp2 | 805 + data/basis/ecp10mdf | 177 + data/basis/ecp60mdf | 177 + data/basis/iglo-ii | 333 + data/basis/iglo-iii | 417 + data/basis/jul-cc-pv_d+d_z | 849 + data/basis/jul-cc-pv_q+d_z | 1323 + data/basis/jul-cc-pv_t+d_z | 1081 + data/basis/jun-cc-pv_d+d_z | 817 + data/basis/jun-cc-pv_q+d_z | 1291 + data/basis/jun-cc-pv_t+d_z | 1049 + data/basis/lanl08 | 1335 + data/basis/lanl08+ | 331 + data/basis/lanl08d | 253 + data/basis/lanl08f | 865 + data/basis/lanl2dz_ecp | 1507 + data/basis/lanl2dz_mod | 811 + data/basis/lanl2dzdp_ecp | 341 + data/basis/lanl2tz | 845 + data/basis/lanl2tz+ | 311 + data/basis/lanl2tzf | 838 + data/basis/m6-31g | 496 + data/basis/maug-cc-pv_d+d_z | 817 + data/basis/maug-cc-pv_q+d_z | 1227 + data/basis/maug-cc-pv_t+d_z | 1019 + data/basis/maug-cc-pvdz | 805 + data/basis/maug-cc-pvqz | 1215 + data/basis/maug-cc-pvtz | 1005 + data/basis/may-cc-pv_q+d_z | 1017 + data/basis/may-cc-pv_t+d_z | 1017 + data/basis/mb_ecp_hay-wadt | 864 + data/basis/mg3s | 703 + data/basis/midi_bang | 270 + data/basis/midi_huzinaga | 374 + data/basis/mini | 337 + data/basis/mini_huzinaga | 337 + data/basis/ncsu-vdz | 1303 - data/basis/ncsu-vtz | 1960 - data/basis/pv6z | 297 + data/basis/pv7z | 731 + data/basis/pvdz_ahlrichs | 1119 + data/basis/pvtz_gamess | 515 + data/basis/pvtz_sadlej | 1150 + data/basis/qzp | 3613 ++ data/basis/rlc_ecp_stuttgart | 1438 + data/basis/rsc_ano_ecp_stuttgart | 4320 ++ data/basis/rsc_ecp_stuttgart | 3826 ++ data/basis/sbkjc_p_2d | 875 + data/basis/sto-2g | 313 + data/basis/sto-3g | 1679 + data/basis/sto-3g_star | 193 + data/basis/sto-6g_star | 1529 + data/basis/sv_binning-curtiss | 259 + data/basis/sv_dunning-hay | 184 + data/basis/svp_binning-curtiss | 271 + data/basis/svp_dunning-hay | 202 + data/basis/svpd_dunning-hay | 222 + data/basis/svpdr | 193 + data/basis/svpr_dunning-hay | 181 + data/basis/svr_dunning-hay | 169 + data/basis/svrr_dunning-hay | 205 + data/basis/tzp | 3016 + data/basis/tzv_ahlrichs | 1311 + data/basis/tzvp | 331 + data/basis/ugbs | 13843 ++++ data/basis/uncontracted_1_partridge | 2539 + data/basis/uncontracted_2_partridge | 2585 + data/basis/uncontracted_3_partridge | 2155 + data/basis/uncontracted_4_partridge | 1001 + data/basis/vdz_ahlrichs | 1043 + data/basis/vdz_ecp_hay-wadt | 851 + data/basis/vdz_sbkjc_ecp | 1718 + data/basis/vtz_ahlrichs | 1311 + data/basis/vtz_binning-curtiss | 295 + data/basis/vtz_gamess | 483 + data/basis/vtz_mclean-chandler | 283 + data/basis/vtzp_binning-curtiss | 319 + data/basis/wachters+f | 496 + docs/source/programs/cis.rst | 6 - etc/configure.rc | 2 +- etc/qp.rc | 76 +- ocaml/qp_create_ezfio.ml | 41 +- scripts/get_basis | 50 - src/cis/cis.irp.f | 38 +- 253 files changed, 372846 insertions(+), 4215 deletions(-) create mode 100644 data/basis/00_README.rst create mode 100644 data/basis/3-21++g create mode 100644 data/basis/3-21++g_star create mode 100644 data/basis/3-21g create mode 100644 data/basis/3-21g_star create mode 100644 data/basis/3-21gsp create mode 100644 data/basis/4-22gsp create mode 100644 data/basis/4-31g create mode 100644 data/basis/5zp create mode 100644 data/basis/6-31++g create mode 100644 data/basis/6-31++g_star create mode 100644 data/basis/6-31++g_star_star create mode 100644 data/basis/6-31+g_star create mode 100644 data/basis/6-311++g_2d_2p create mode 100644 data/basis/6-311++g_3df_3pd create mode 100644 data/basis/6-311++g_star_star create mode 100644 data/basis/6-311+g_star create mode 100644 data/basis/6-311G_star create mode 100644 data/basis/6-311G_star_star create mode 100644 data/basis/6-311g create mode 100644 data/basis/6-311g_2df_2pd create mode 100644 data/basis/6-31g create mode 100644 data/basis/6-31g-Blaudeau create mode 100644 data/basis/6-31g_3df_3pd create mode 100644 data/basis/6-31g_star create mode 100644 data/basis/6-31g_star-Blaudeau create mode 100644 data/basis/6-31g_star_star create mode 100644 data/basis/6zp rename data/basis/{vdz-ano-bfd => ano-pvdz_ecp_bfd} (100%) rename data/basis/{vqz-ano-bfd => ano-pvqz_ecp_bfd} (100%) rename data/basis/{vtz-ano-bfd => ano-pvtz_ecp_bfd} (100%) create mode 100644 data/basis/ano-rcc create mode 100644 data/basis/ano2_ames create mode 100644 data/basis/ano_ames create mode 100644 data/basis/ano_bauschlicher create mode 100644 data/basis/apr-cc-pv_q+d_z create mode 100644 data/basis/aug-5zp create mode 100644 data/basis/aug-ano-pvdz_roos create mode 100644 data/basis/aug-ano-pvtz_roos create mode 100644 data/basis/aug-cc-pcv_t+d_z create mode 100644 data/basis/aug-cc-pv5z-pp rename data/basis/{av5z-bfd => aug-cc-pv5z_ecp_bfd} (100%) create mode 100644 data/basis/aug-cc-pv_5+d_z create mode 100644 data/basis/aug-cc-pv_6+d_z create mode 100644 data/basis/aug-cc-pv_d+d_z create mode 100644 data/basis/aug-cc-pv_q+d_z create mode 100644 data/basis/aug-cc-pv_t+d_z create mode 100644 data/basis/aug-cc-pvdz-pp rename data/basis/{avdz-bfd => aug-cc-pvdz_ecp_bfd} (100%) create mode 100644 data/basis/aug-cc-pvqz-nr create mode 100644 data/basis/aug-cc-pvqz-pp rename data/basis/{avqz-bfd => aug-cc-pvqz_ecp_bfd} (100%) create mode 100644 data/basis/aug-cc-pvqz_sbd create mode 100644 data/basis/aug-cc-pvtz-nr create mode 100644 data/basis/aug-cc-pvtz-pp rename data/basis/{avtz-bfd => aug-cc-pvtz_ecp_bfd} (100%) create mode 100644 data/basis/aug-cc-pvtz_sbd create mode 100644 data/basis/aug-cc-pwcv5z create mode 100644 data/basis/aug-cc-pwcv5z-nr create mode 100644 data/basis/aug-cc-pwcvdz create mode 100644 data/basis/aug-cc-pwcvqz create mode 100644 data/basis/aug-cc-pwcvqz-nr create mode 100644 data/basis/aug-cc-pwcvtz create mode 100644 data/basis/aug-cc-pwcvtz-nr create mode 100644 data/basis/aug-dzp create mode 100644 data/basis/aug-pc-0 create mode 100644 data/basis/aug-pc-1 create mode 100644 data/basis/aug-pc-2 create mode 100644 data/basis/aug-pc-3 create mode 100644 data/basis/aug-pc-4 create mode 100644 data/basis/aug-pcS-0 create mode 100644 data/basis/aug-pcS-1 create mode 100644 data/basis/aug-pcj-0 create mode 100644 data/basis/aug-pcj-0_2006 create mode 100644 data/basis/aug-pcj-1 create mode 100644 data/basis/aug-pcj-1_2006 create mode 100644 data/basis/aug-pcj-2 create mode 100644 data/basis/aug-pcj-2_2006 create mode 100644 data/basis/aug-pcj-3 create mode 100644 data/basis/aug-pcj-3_2006 create mode 100644 data/basis/aug-pcj-4 create mode 100644 data/basis/aug-pcj-4_2006 create mode 100644 data/basis/aug-pcs-2 create mode 100644 data/basis/aug-pcs-3 create mode 100644 data/basis/aug-pcs-4 create mode 100644 data/basis/aug-pcseg-0 create mode 100644 data/basis/aug-pcseg-1 create mode 100644 data/basis/aug-pcseg-2 create mode 100644 data/basis/aug-pcseg-3 create mode 100644 data/basis/aug-pcseg-4 create mode 100644 data/basis/aug-pcsseg-0 create mode 100644 data/basis/aug-pcsseg-1 create mode 100644 data/basis/aug-pcsseg-2 create mode 100644 data/basis/aug-pcsseg-3 create mode 100644 data/basis/aug-pcsseg-4 create mode 100644 data/basis/aug-pv7z create mode 100644 data/basis/aug-qzp create mode 100644 data/basis/aug-tzp create mode 100644 data/basis/cc-pcv5z0 create mode 100644 data/basis/cc-pcv5z_ames create mode 100644 data/basis/cc-pcvqz_ames create mode 100644 data/basis/cc-pcvtz_ames create mode 100644 data/basis/cc-pv5z-nr create mode 100644 data/basis/cc-pv5z-pp create mode 100644 data/basis/cc-pv5z_ames rename data/basis/{v5z-bfd => cc-pv5z_ecp_bfd} (100%) create mode 100644 data/basis/cc-pv8z create mode 100644 data/basis/cc-pv9z create mode 100644 data/basis/cc-pv_5+d_z create mode 100644 data/basis/cc-pv_6+d_z create mode 100644 data/basis/cc-pv_d+d_z create mode 100644 data/basis/cc-pv_q+d_z create mode 100644 data/basis/cc-pv_t+d_z create mode 100644 data/basis/cc-pv_t+d_z+ create mode 100644 data/basis/cc-pvdz-pp rename data/basis/{vdz-bfd => cc-pvdz_ecp_bfd} (100%) create mode 100644 data/basis/cc-pvqz-nr create mode 100644 data/basis/cc-pvqz-pp create mode 100644 data/basis/cc-pvqz_ames rename data/basis/{vqz-bfd => cc-pvqz_ecp_bfd} (100%) create mode 100644 data/basis/cc-pvqz_sdb create mode 100644 data/basis/cc-pvtz+ create mode 100644 data/basis/cc-pvtz-nr create mode 100644 data/basis/cc-pvtz-pp create mode 100644 data/basis/cc-pvtz_ames rename data/basis/{vtz-bfd => cc-pvtz_ecp_bfd} (100%) create mode 100644 data/basis/cc-pvtz_sdb create mode 100644 data/basis/cc-pwcv5z create mode 100644 data/basis/cc-pwcv5z-nr create mode 100644 data/basis/cc-pwcv5z-pp create mode 100644 data/basis/cc-pwcvdz create mode 100644 data/basis/cc-pwcvdz-pp create mode 100644 data/basis/cc-pwcvqz create mode 100644 data/basis/cc-pwcvqz-nr create mode 100644 data/basis/cc-pwcvqz-pp create mode 100644 data/basis/cc-pwcvtz create mode 100644 data/basis/cc-pwcvtz-nr create mode 100644 data/basis/chipman-dzp+diffuse create mode 100644 data/basis/d-aug-cc-pv5z create mode 100644 data/basis/d-aug-cc-pv6z create mode 100644 data/basis/d-aug-cc-pvdz create mode 100644 data/basis/d-aug-cc-pvqz create mode 100644 data/basis/d-aug-cc-pvtz create mode 100644 data/basis/def2-qzvp create mode 100644 data/basis/def2-qzvpd create mode 100644 data/basis/def2-qzvpp create mode 100644 data/basis/def2-qzvppd create mode 100644 data/basis/def2-sv_p create mode 100644 data/basis/def2-svp create mode 100644 data/basis/def2-svpd create mode 100644 data/basis/def2-tzvp create mode 100644 data/basis/def2-tzvpd create mode 100644 data/basis/def2-tzvpp create mode 100644 data/basis/def2-tzvppd create mode 100644 data/basis/dunning_tz create mode 100644 data/basis/dz_dunning create mode 100644 data/basis/dz_dunning-hay create mode 100644 data/basis/dzp create mode 100644 data/basis/dzp_dunning create mode 100644 data/basis/dzpd_dunning create mode 100644 data/basis/dzpr_dunning create mode 100644 data/basis/dzq create mode 100644 data/basis/dzr_dunning create mode 100644 data/basis/dzvp create mode 100644 data/basis/dzvp2 create mode 100644 data/basis/ecp10mdf create mode 100644 data/basis/ecp60mdf create mode 100644 data/basis/iglo-ii create mode 100644 data/basis/iglo-iii create mode 100644 data/basis/jul-cc-pv_d+d_z create mode 100644 data/basis/jul-cc-pv_q+d_z create mode 100644 data/basis/jul-cc-pv_t+d_z create mode 100644 data/basis/jun-cc-pv_d+d_z create mode 100644 data/basis/jun-cc-pv_q+d_z create mode 100644 data/basis/jun-cc-pv_t+d_z create mode 100644 data/basis/lanl08 create mode 100644 data/basis/lanl08+ create mode 100644 data/basis/lanl08d create mode 100644 data/basis/lanl08f create mode 100644 data/basis/lanl2dz_ecp create mode 100644 data/basis/lanl2dz_mod create mode 100644 data/basis/lanl2dzdp_ecp create mode 100644 data/basis/lanl2tz create mode 100644 data/basis/lanl2tz+ create mode 100644 data/basis/lanl2tzf create mode 100644 data/basis/m6-31g create mode 100644 data/basis/maug-cc-pv_d+d_z create mode 100644 data/basis/maug-cc-pv_q+d_z create mode 100644 data/basis/maug-cc-pv_t+d_z create mode 100644 data/basis/maug-cc-pvdz create mode 100644 data/basis/maug-cc-pvqz create mode 100644 data/basis/maug-cc-pvtz create mode 100644 data/basis/may-cc-pv_q+d_z create mode 100644 data/basis/may-cc-pv_t+d_z create mode 100644 data/basis/mb_ecp_hay-wadt create mode 100644 data/basis/mg3s create mode 100644 data/basis/midi_bang create mode 100644 data/basis/midi_huzinaga create mode 100644 data/basis/mini create mode 100644 data/basis/mini_huzinaga delete mode 100644 data/basis/ncsu-vdz delete mode 100644 data/basis/ncsu-vtz create mode 100644 data/basis/pv6z create mode 100644 data/basis/pv7z create mode 100644 data/basis/pvdz_ahlrichs create mode 100644 data/basis/pvtz_gamess create mode 100644 data/basis/pvtz_sadlej create mode 100644 data/basis/qzp create mode 100644 data/basis/rlc_ecp_stuttgart create mode 100644 data/basis/rsc_ano_ecp_stuttgart create mode 100644 data/basis/rsc_ecp_stuttgart create mode 100644 data/basis/sbkjc_p_2d create mode 100644 data/basis/sto-2g create mode 100644 data/basis/sto-3g create mode 100644 data/basis/sto-3g_star create mode 100644 data/basis/sto-6g_star create mode 100644 data/basis/sv_binning-curtiss create mode 100644 data/basis/sv_dunning-hay create mode 100644 data/basis/svp_binning-curtiss create mode 100644 data/basis/svp_dunning-hay create mode 100644 data/basis/svpd_dunning-hay create mode 100644 data/basis/svpdr create mode 100644 data/basis/svpr_dunning-hay create mode 100644 data/basis/svr_dunning-hay create mode 100644 data/basis/svrr_dunning-hay create mode 100644 data/basis/tzp create mode 100644 data/basis/tzv_ahlrichs create mode 100644 data/basis/tzvp create mode 100644 data/basis/ugbs create mode 100644 data/basis/uncontracted_1_partridge create mode 100644 data/basis/uncontracted_2_partridge create mode 100644 data/basis/uncontracted_3_partridge create mode 100644 data/basis/uncontracted_4_partridge create mode 100644 data/basis/vdz_ahlrichs create mode 100644 data/basis/vdz_ecp_hay-wadt create mode 100644 data/basis/vdz_sbkjc_ecp create mode 100644 data/basis/vtz_ahlrichs create mode 100644 data/basis/vtz_binning-curtiss create mode 100644 data/basis/vtz_gamess create mode 100644 data/basis/vtz_mclean-chandler create mode 100644 data/basis/vtzp_binning-curtiss create mode 100644 data/basis/wachters+f delete mode 100755 scripts/get_basis diff --git a/INSTALL.rst b/INSTALL.rst index 2232d577..805e7661 100644 --- a/INSTALL.rst +++ b/INSTALL.rst @@ -40,8 +40,6 @@ Requirements - |IRPF90| : Fortran code generator - |EZFIO| : Easy Fortran Input/Output library generator - |BLAS| and |LAPACK| -- `EMSL_Basis_Set_Exchange_Local`_ : Local copy of the data contained in the - `EMSL Basis Set Exchange website `_ - `Zlib`_ - `GNU Patch`_ - |ZeroMQ| : networking library @@ -85,10 +83,9 @@ The following packages are supported by the :command:`configure` installer: * ninja * irpf90 * zeromq -* f77zmq ( :math:`\approx` 3 minutes) -* ocaml ( :math:`\approx` 9 minutes) +* f77zmq +* ocaml ( :math:`\approx` 10 minutes) * ezfio -* emsl * docopt * resultsFile * bats @@ -161,6 +158,11 @@ to Parameters (IRP) method. chmod +x ${QP_ROOT}/bin/$i done +Otherwise, IRPF90 can be installed with PIP: + +.. code:: bash + + pip2 install --user irpf90 ZeroMQ and its Fortran binding @@ -260,29 +262,16 @@ EZFIO * Extract the archive, and rename it as :file:`${QP_ROOT}/external/ezfio` -EMSL Basis Sets ---------------- - -*EMSL_Basis_Set_Exchange_Local* is a tool which provides all basis sets of the -`EMSL web site `_ off-line. - -* Download the archive - here : ``_ - and move the downloaded archive in the :file:`${QP_ROOT}/external` directory - -* Extract the archive, and rename it as :file:`${QP_ROOT}/external/emsl`. - - Docopt ------ *Docopt* is a Python package defining a command-line interface description language. -If you have *pip*, you can do +If you have *pip* for Python2, you can do .. code:: bash - pip2 install docopt + pip2 install --user docopt Otherwise, diff --git a/TODO b/TODO index 439bda7f..e2a130b0 100644 --- a/TODO +++ b/TODO @@ -55,16 +55,13 @@ Refaire les benchmarks # Documentation de /etc # Extrapolation qui prend aussi en compe la variance? a tester -# Parler dans le papier de rPT2 +Parler dans le papier de rPT2 # Toto -Si un provider est un programme, generer une page a lui tout seul avec le man - qp_stop : pour forcer a terminer proprement le programme (kill clean) Virer EMSL +Changer irpf90 pour qu'il produise des fichiers rst. -qp_create... -> qp_create_ezfio - - +Re-design de qp command diff --git a/configure b/configure index cb441991..c4baee54 100755 --- a/configure +++ b/configure @@ -175,7 +175,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then fi if [[ ${PACKAGES} = all ]] ; then - PACKAGES="ninja irpf90 zeromq f77zmq ocaml ezfio emsl docopt resultsFile bats" + PACKAGES="ninja irpf90 zeromq f77zmq ocaml ezfio docopt resultsFile bats" fi @@ -297,18 +297,6 @@ EOF EOF - elif [[ ${PACKAGE} = emsl ]] ; then - - download \ - "https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local/archive/v1.0.tar.gz" \ - "${QP_ROOT}"/external/EMSL.tar.gz - execute << EOF - cd "\${QP_ROOT}"/external - tar --gunzip --extract --file EMSL.tar.gz - mv EMSL_Basis* emsl -EOF - - elif [[ ${PACKAGE} = docopt ]] ; then download \ @@ -394,12 +382,6 @@ if [[ ${EZFIO} = $(not_found) ]] ; then fail fi -EMSL=$(find_dir "${QP_ROOT}"/external/emsl) -if [[ ${EMSL} = $(not_found) ]] ; then - error "EMSL is not installed." - fail -fi - DOCOPT=$(find_python_lib docopt) if [[ ${DOCOPT} = $(not_found) ]] ; then error "docopt is not installed." diff --git a/data/basis/00_README.rst b/data/basis/00_README.rst new file mode 100644 index 00000000..02b23f20 --- /dev/null +++ b/data/basis/00_README.rst @@ -0,0 +1,266 @@ +# Basis sets obtained from EMSL Basis Set Exchange : https://bse.pnl.gov/bse/portal + +# File Name on EMSL BSE Description + +3-21++g '3-21++G' VDZD Valence Double Zeta + Diffuse Functions on All Atoms +3-21g '3-21G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO +3-21gsp '3-21GSP' VDZD Valence Double Zeta +3-21++g_star '3-21++G*' VDZD Valence Double Zeta + Diffuse Functions + Polarization +3-21g_star '3-21G*' VDZP Valence Double Zeta + Polarization on Second Row Atoms +4-22gsp '4-22GSP' VDZD Valence Double Zeta +4-31g '4-31G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO +5zp '5ZP' All-electron 5 zeta plus polarization functions. +6-311++g_2d_2p '6-311++G(2d,2p)' VTZ2PD Valence Triple Zeta + Double Polar. + Diffuse on All Atoms +6-311g_2df_2pd '6-311G(2df,2pd)' VTZ2P Valence Triple Zeta + Double Polarization +6-311++g_3df_3pd '6-311++G(3df,3pd)' VTZ3PD Valence Triple Zeta + Triple Polar. + Diffuse on All Atoms +6-311g '6-311G' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO +6-311+g_star '6-311+G*' VTZPD Valence Triple Zeta + Polarization + Diffuse on Heavy Atoms +6-311G_star '6-311G*' VTZP Valence Triple Zeta + Polarization on Nonhydrogen +6-311++g_star_star '6-311++G**' VTZPD Valence Triple Zeta + Polarization + Diffuse on All Atoms +6-311G_star_star '6-311G**' VTZP Valence Triple Zeta + Polarization on All Atoms +6-31g_3df_3pd '6-31G(3df,3pd)' VDZ3P Valence Double Zeta + Triple Polarization on All Atoms +6-31++g '6-31++G' VDZD Valence Double Zeta + Diffuse Functions on All Atoms +6-31g '6-31G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO +6-31+g '6-31+G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO + Diffuse Functions on Heavy Atoms +6-31g-Blaudeau '6-31G-Blaudeau' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO +6-31++g_star '6-31++G*' VDZD Valence Double Zeta + Diffuse Functions on All Atoms +6-31+g_star '6-31+G*' VDZPD Valence Double Zeta + Polarization (Li-Ar) +6-31g_star '6-31G*' VDZP Valence Double Zeta + Polarization (Li-Ar) +6-31g_star-Blaudeau '6-31G*-Blaudeau' VDZP Valence Double Zeta + Polarization on All Atoms +6-31++g_star_star '6-31++G**' VDZPD Valence Double Zeta + Diffuse and Polarization Functions +6-31g_star_star '6-31G**' VDZP Valence Double Zeta + Polarization on All Atoms +6zp '6ZP' All-electron 6 zeta plus polarization functions +ano2_ames 'NASA Ames ANO2' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms +ano_ames 'NASA Ames ANO' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms +ano_bauschlicher 'Bauschlicher ANO' VQZ3P Valence Quadruple zeta + Polarization on All Atoms +ano-pvdz_ecp_bfd 'N/A' ANO Double Zeta basis set to be used with BFD pseudo-potentials +ano-pvqz_ecp_bfd 'N/A' ANO Quadruple Zeta basis set to be used with BFD pseudo-potentials +ano-pvtz_ecp_bfd 'N/A' ANO Triple Zeta basis set to be used with BFD pseudo-potentials +ano-rcc 'ANO-RCC' full ANO-RCC basis, reduce to get MB, VDZP, VTZP and VQZP quality +apr-cc-pv_q+d_z 'apr-cc-pV(Q+d)Z' apr-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers. +aug-5zp 'A5ZP' All-electron augmented 5ZP. +aug-ano-pvdz_roos 'Roos Augmented Double Zeta ANO' VDZPD Valence Double Zeta + Polarization + Diffuse +aug-ano-pvtz_roos 'Roos Augmented Triple Zeta ANO' VTZ2PD Valence Triple Zeta + Polarization + Diffuse +aug-cc-pcv5z 'aug-cc-pCV5Z' 5Z4PD Quintuple Zeta + Polarization + Diffuse +aug-cc-pcvdz 'aug-cc-pCVDZ' DZ2PD Double Zeta + Polarization + Diffuse on All Atoms +aug-cc-pcvqz 'aug-cc-pCVQZ' QZ3PD Quadruple Zeta + Polarization +Diffuse on All Atoms +aug-cc-pcv_t+d_z 'aug-cc-pCV(T+d)Z' Core-valence basis sets for second-row atoms (Al-Ar) +aug-cc-pcvtz 'aug-cc-pCVTZ' TZ2PD Triple Zeta + Polarization + Diffuse on All Atoms +aug-cc-pv_5+d_z 'aug-cc-pV(5+d)Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms +aug-cc-pv5z 'aug-cc-pV5Z' V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse +aug-cc-pv5z_ecp_bfd 'N/A' Augmented Quintuple Zeta basis set to be used with BFD pseudo-potentials +aug-cc-pv5z-pp 'aug-cc-pV5Z-PP' V5ZPD Valence Quintuple Zeta + Polarization on All Atoms +aug-cc-pv_6+d_z 'aug-cc-pV(6+d)Z' V6Z5P Valence Sextuple Zeta + Polarization + Diffuse +aug-cc-pv6z 'aug-cc-pV6Z' V6Z5P Valence Sextuple Zeta + Polarization + Diffuse +aug-cc-pv_d+d_z 'aug-cc-pV(D+d)Z' VDZ2PD Valence Double Zeta + Polarization + Diffuse +aug-cc-pvdz 'aug-cc-pVDZ' VDZ2PD Valence Double Zeta + Polarization + Diffuse +aug-cc-pvdz_ecp_bfd 'N/A' Augmented Double Zeta basis set to be used with BFD pseudo-potentials +aug-cc-pvdz-pp 'aug-cc-pVDZ-PP' VDZPD Valence Double Zeta + Polarization on All Atoms +aug-cc-pv_q+d_z 'aug-cc-pV(Q+d)Z' VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse +aug-cc-pvqz 'aug-cc-pVQZ' VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse +aug-cc-pvqz_ecp_bfd 'N/A' Augmented Quadruple Zeta basis set to be used with BFD pseudo-potentials +aug-cc-pvqz-nr 'aug-cc-pVQZ-NR' VQZPD All-electron non-relativistic Valence Quadruple Zeta + Polarization +aug-cc-pvqz-pp 'aug-cc-pVQZ-PP' VQZPD Valence Quadruple Zeta + Polarization on All Atoms +aug-cc-pvqz_sbd 'SDB-aug-cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms +aug-cc-pv_t+d_z 'aug-cc-pV(T+d)Z' VTZ2PD Valence Triple Zeta + Polarization + Diffuse +aug-cc-pvtz 'aug-cc-pVTZ' VTZ2PD Valence Triple Zeta + Polarization + Diffuse +aug-cc-pvtz_ecp_bfd 'N/A' Augmented Triple Zeta basis set to be used with BFD pseudo-potentials +aug-cc-pvtz-nr 'aug-cc-pVTZ-NR' VTZ2P All-electron non-relativistic Valence Triple Zeta + Polarization +aug-cc-pvtz-pp 'aug-cc-pVTZ-PP' VTZPD Valence Triple Zeta + Polarization on All Atoms +aug-cc-pvtz_sbd 'SDB-aug-cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms +aug-cc-pwcv5z 'aug-cc-pwCV5Z' 5Z4P Quintuple Zeta + Polarization on All Atoms +aug-cc-pwcv5z-nr 'aug-cc-pwCV5Z-NR' V5ZPD All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization +aug-cc-pwcvdz 'aug-cc-pwCVDZ' DZP Double Zeta + Polarization + Tight Core +aug-cc-pwcvqz 'aug-cc-pwCVQZ' QZ3PD Quadruple Zeta + Polarization +Diffuse on All Atoms +aug-cc-pwcvqz-nr 'aug-cc-pwCVQZ-NR' VQZPD All-electron non-relativistic Core-Valence Quadruple Zeta + Polarization +aug-cc-pwcvtz 'aug-cc-pwCVTZ' TZ2PD Triple Zeta + Polarization + Diffuse on All Atoms +aug-cc-pwcvtz-nr 'aug-cc-pwCVTZ-NR' VTZ2P All-electron non-relativistic Core-Valence Triple Zeta + Polarization +aug-dzp 'ADZP' All-electron augmented DZP. +aug-pc-0 'aug-pc-0' N/A +aug-pc-1 'aug-pc-1' N/A +aug-pc-2 'aug-pc-2' N/A +aug-pc-3 'aug-pc-3' N/A +aug-pc-4 'aug-pc-4' N/A +aug-pcj-0_2006 'aug-pcJ-0_2006' N/A +aug-pcj-0 'aug-pcJ-0' N/A +aug-pcj-1_2006 'aug-pcJ-1_2006' N/A +aug-pcj-1 'aug-pcJ-1' N/A +aug-pcj-2_2006 'aug-pcJ-2_2006' N/A +aug-pcj-2 'aug-pcJ-2' N/A +aug-pcj-3_2006 'aug-pcJ-3_2006' N/A +aug-pcj-3 'aug-pcJ-3' N/A +aug-pcj-4_2006 'aug-pcJ-4_2006' N/A +aug-pcj-4 'aug-pcJ-4' N/A +aug-pcS-0 'aug-pcS-0' N/A +aug-pcS-1 'aug-pcS-1' N/A +aug-pcs-2 'aug-pcS-2' N/A +aug-pcs-3 'aug-pcS-3' N/A +aug-pcs-4 'aug-pcS-4' N/A +aug-pcseg-0 'aug-pcseg-0' Valence Double Zeta, Diffuse Augmented, DFT Optimized +aug-pcseg-1 'aug-pcseg-1' Polarized Valence Double Zeta, Diffuse Augmented, DFT Optimized +aug-pcseg-2 'aug-pcseg-2' Polarized Valence Triple Zeta, Diffuse Augmented, DFT Optimized +aug-pcseg-3 'aug-pcseg-3' Polarized Valence Quadruple Zeta, Diffuse Augmented, DFT Optimized +aug-pcseg-4 'aug-pcseg-4' Polarized Valence Pentuble Zeta, Diffuse Augmented, DFT Optimized +aug-pcsseg-0 'aug-pcSseg-0' N/A +aug-pcsseg-1 'aug-pcSseg-1' N/A +aug-pcsseg-2 'aug-pcSseg-2' N/A +aug-pcsseg-3 'aug-pcSseg-3' N/A +aug-pcsseg-4 'aug-pcSseg-4' N/A +aug-pv7z 'aug-pV7Z' V7Z6P Valence Septuple Zeta + Polarization on All Atoms +aug-qzp 'AQZP' All-electron augmented QZP. +aug-tzp 'ATZP' All-electron augmented TZP. +cc-pcv5z0 'cc-pCV5Z0' V5Z4P Valence Quintuple Zeta + Tight s and p functions +cc-pcv5z_ames 'NASA Ames cc-pCV5Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms +cc-pcv5z 'cc-pCV5Z' N/A +cc-pcv6z 'cc-pCV6Z' correlation consistent core-valence sextuple-zeta basis sets for Al-Ar +cc-pcvdz 'cc-pCVDZ' DZP Double Zeta + Polarization + Tight Core +cc-pcvqz_ames 'NASA Ames cc-pCVQZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms +cc-pcvqz 'cc-pCVQZ' QZ3P Quadruple Zeta + Polarization + Tight Core +cc-pcvtz_ames 'NASA Ames cc-pCVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms +cc-pcvtz 'cc-pCVTZ' TZ2P Triple Zeta + Polarization + Tight Core +cc-pv_5+d_z 'cc-pV(5+d)Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms +cc-pv5z_ames 'NASA Ames cc-pV5Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms +cc-pv5z 'cc-pV5Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms +cc-pv5z_ecp_bfd 'N/A' Quintuple Zeta basis set to be used with BFD pseudo-potentials +cc-pv5z-nr 'cc-pV5Z-NR' 5Z4P All-electron non-relativistic Valence Quintuple Zeta + Polarization +cc-pv5z-pp 'cc-pV5Z-PP' cc-pV5Z-PP for Hf - Pt +cc-pv_6+d_z 'cc-pV(6+d)Z' V6Z5P Valence Sextuple Zeta + Polarization on All Atoms +cc-pv6z 'cc-pV6Z' V6Z5P Valence Sextuple Zeta + Polarization on All Atoms +cc-pv8z 'cc-pV8Z' V7Z6P Valence Octuple Zeta + Polarization on All Atoms +cc-pv9z 'cc-pV9Z' V7Z6P Valence Octuple Zeta + Polarization on All Atoms +cc-pv_d+d_z 'cc-pV(D+d)Z' VDZP Valence Double Zeta + Polarization on All Atoms +cc-pvdz 'cc-pVDZ' VDZP Valence Double Zeta + Polarization on All Atoms +cc-pvdz_ecp_bfd 'N/A' Double Zeta basis set to be used with BFD pseudo-potentials +cc-pvdz-pp 'cc-pVDZ-PP' cc-pVDZ-PP for Hf - Pt +cc-pv_q+d_z 'cc-pV(Q+d)Z' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms +cc-pvqz_ames 'NASA Ames cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms +cc-pvqz 'cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms +cc-pvqz_ecp_bfd 'N/A' Quadruple Zeta basis set to be used with BFD pseudo-potentials +cc-pvqz-nr 'cc-pVQZ-NR' QZ3P All-electron non-relativistic Valence Quadruple Zeta + Polarization +cc-pvqz-pp 'cc-pVQZ-PP' N/A +cc-pvqz_sdb 'SDB-cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms +cc-pv_t+d_z+ 'cc-pV(T+d)Z+' cc-pV(T+d)Z+ basis set is the cc-pV(T+d)Z+ basis set of Dunning and coworkers augmented with only s and p diffuse functions of Pople and coworkers on the heavy atoms. +cc-pv_t+d_z 'cc-pV(T+d)Z' VTZ2P Valence Triple Zeta + Polarization on All Atoms +cc-pvtz_ames 'NASA Ames cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms +cc-pvtz+ 'cc-pVTZ+' cc-pVTZ basis set augmented with diffuse functions from 6-31+G basis set. +cc-pvtz 'cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms +cc-pvtz_ecp_bfd 'N/A' Triple Zeta basis set to be used with BFD pseudo-potentials +cc-pvtz-nr 'cc-pVTZ-NR' TZ2P All-electron non-relativistic Valence Triple Zeta + Polarization +cc-pvtz-pp 'cc-pVTZ-PP' cc-pVTZ-PP for Hf - Pt +cc-pvtz_sdb 'SDB-cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms +cc-pwcv5z 'cc-pwCV5Z' 5Z4P Quintuple Zeta + Polarization + Tight Core +cc-pwcv5z-nr 'cc-pwCV5Z-NR' 5Z4P All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization +cc-pwcv5z-pp 'cc-pwCV5Z-PP' cc-pwCV5Z-PP for Hf - Pt +cc-pwcvdz 'cc-pwCVDZ' DZP Double Zeta + Polarization + Tight Core +cc-pwcvdz-pp 'cc-pwCVDZ-PP' N/A +cc-pwcvqz 'cc-pwCVQZ' QZ3P Quadruple Zeta + Polarization + Tight Core +cc-pwcvqz-nr 'cc-pwCVQZ-NR' QZ3P All-electron non-relativistic Core-Valence Quadruple Zeta + Polarization +cc-pwcvqz-pp 'cc-pwCVQZ-PP' N/A +cc-pwcvtz 'cc-pwCVTZ' TZ2P Triple Zeta + Polarization + Tight Core +cc-pwcvtz-nr 'cc-pwCVTZ-NR' TZ2P All-electron non-relativistic Core-Valence Triple Zeta + Polarization +chipman-dzp 'Chipman DZP' DZP Double Zeta + Polarization +chipman-dzp+diffuse 'Chipman DZP + Diffuse' DZPD Double Zeta + Polarization + Diffuse +d-aug-cc-pv5z 'd-aug-cc-pV5Z' V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse +d-aug-cc-pv6z 'd-aug-cc-pV6Z' V6Z5P Valence Sextuple Zeta + Polarization + Diffuse +d-aug-cc-pvdz 'd-aug-cc-pVDZ' VDZ2PD Valence Double Zeta + Polarization + Diffuse +d-aug-cc-pvqz 'd-aug-cc-pVQZ' VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse +d-aug-cc-pvtz 'd-aug-cc-pVTZ' VTZ2PD Valence Triple Zeta + Polarization + Diffuse +def2-qzvpd 'Def2-QZVPD' def2-QZVPD Quadruple-Zeta-Valence basis set + Polarization + Diffuse basis functions +def2-qzvp 'Def2-QZVP' N/A +def2-qzvppd 'Def2-QZVPPD' def2-QZVPPD Quadruple-Zeta-Valence basis set + Two Sets of Polarization + Diffuse basis functions +def2-qzvpp 'Def2-QZVPP' N/A +def2-svpd 'Def2-SVPD' def2-SVPD Split-Valence basis set + Polarization + Diffuse basis functions +def2-sv_p 'Def2-SV(P)' N/A +def2-svp 'Def2-SVP' N/A +def2-tzvpd 'Def2-TZVPD' def2-TZVPD Triple-Zeta-Valence basis set + Polarization + Diffuse basis functions +def2-tzvp 'Def2-TZVP' N/A +def2-tzvppd 'Def2-TZVPPD' def2-TZVPPD Triple-Zeta-Valence basis set + Two Sets of Polarization + Diffuse basis functions +def2-tzvpp 'Def2-TZVPP' N/A +dunning_tz 'TZ (Dunning)' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO +dz_dunning 'DZ (Dunning)' DZ Double Zeta: 2 Functions/AO +dz_dunning-hay 'DZ + Double Rydberg (Dunning-Hay)' DZ2R Double Zeta + Double Rydberg Functions +dzpd_dunning 'DZP + Diffuse (Dunning)' DZPD Double Zeta + Polarization + Diffuse +dzp_dunning 'DZP (Dunning)' DZP Double Zeta + Polarization on All Atoms +dzp 'DZP' All-electron double zeta plus polarization functions. +dzpr_dunning 'DZP + Rydberg (Dunning)' DZP1R Double Zeta + Polarization on All Atoms +dzq 'DZQ' N/A +dzr_dunning 'DZ + Rydberg (Dunning)' DZ1R Double Zeta: 2 Functions/AO +dzvp2 'DZVP2 (DFT Orbital)' VDZP Valence Double Zeta + Polarization designed for DFT +dzvp 'DZVP (DFT Orbital)' VDZP Valence Double Zeta + Polarization designed for DFT +ecp10mdf 'ECP10MDF' N/A +ecp60mdf 'ECP60MDF' N/A +iglo-ii 'IGLO-II' VDZP Valence Double Zeta + Polarization on All Atoms +iglo-iii 'IGLO-III' VTZP Valence Triple Zeta + Polarization on All Atoms +jul-cc-pv_d+d_z 'jul-cc-pV(D+d)Z' jul-cc-pV(D+d)Z basis set is a partially augmented cc-pV(D+d)Z basis set of Dunning and coworkers +jul-cc-pv_q+d_z 'jul-cc-pV(Q+d)Z' jul-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers +jul-cc-pv_t+d_z 'jul-cc-pV(T+d)Z' jul-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers +jun-cc-pv_d+d_z 'jun-cc-pV(D+d)Z' jun-cc-pV(D+d)Z basis set is a partially augmented cc-pV(D+d)Z basis set of Dunning and coworkers +jun-cc-pv_q+d_z 'jun-cc-pV(Q+d)Z' jun-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers. +jun-cc-pv_t+d_z 'jun-cc-pV(T+d)Z' jun-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers +lanl08d 'LANL08d' Uncontracted basis + Polarization + Diffuse ECP +lanl08f 'LANL08(f)' uncontracted basis set + f polarization +lanl08 'LANL08' Uncontracted basis set +lanl08+ 'LANL08+' uncontracted basis set + diffuse d function +lanl2dzdp_ecp 'LANL2DZdp ECP' DZP Double Zeta + Polarization + Diffuse ECP +lanl2dz_ecp 'LANL2DZ ECP' DZ Double Zeta Basis Set designed for an ECP +lanl2dz_mod 'modified LANL2DZ' transition-metal LANL2DZ basis sets including optimized outer p functions +lanl2tzf 'LANL2TZ(f)' TZ triple zeta basis set designed for an ECP + f polarization +lanl2tz 'LANL2TZ' N/A +lanl2tz+ 'LANL2TZ+' TZ triple zeta basis set designed for an ECP + diffuse d function +m6-31g 'm6-31G' Improved 6-31G basis set for first-row transition metals +maug-cc-pv_d+d_z 'maug-cc-pV(D+d)Z' maug-cc-pV(D+d)Z basis set is the cc-pV(D+d)Z basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pV(D+d)Z, which we abbreviate maug-cc-pV(D+d)Z. +maug-cc-pvdz 'maug-cc-pVDZ' maug-cc-pVDZ basis set is the cc-pVDZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVDZ, which we abbreviate maug-cc-pVDZ. +maug-cc-pv_q+d_z 'maug-cc-pV(Q+d)Z' maug-cc-pV(Q+d)Z basis set is the cc-pV(Q+d)Z basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pV(Q+d)Z, which we abbreviate maug-cc-pV(Q+d)Z. +maug-cc-pvqz 'maug-cc-pVQZ' maug-cc-pVQZ basis set is the cc-pVQZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVQZ, which we abbreviate maug-cc-pVQZ +maug-cc-pv_t+d_z 'maug-cc-pV(T+d)Z' Minimally augmented cc-pV(T+d)Z +maug-cc-pvtz 'maug-cc-pVTZ' maug-cc-pVTZ basis set is the cc-pVTZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVTZ, which we abbreviate maug-cc-pVTZ. +may-cc-pv_q+d_z 'may-cc-pV(Q+d)Z' may-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers +may-cc-pv_t+d_z 'may-cc-pV(T+d)Z' may-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers +mb_ecp_hay-wadt 'Hay-Wadt MB (n+1) ECP' MB Minimal Basis Set designed for an ECP +mg3s 'MG3S' MG3S is a triple-zeta polarized basis set with diffuse functions on all heavy atoms. It is a modification of Pople's 6-311++G** basis set. +midi_bang 'MIDI!' VDZP Valence Double Zeta + Polarization on some atoms +midi_huzinaga 'MIDI (Huzinaga)' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO +mini_huzinaga 'MINI (Huzinaga)' MB Minimal Basis: 1 Function/AO +mini 'MINI (Scaled)' MB Minimal Basis: 1 Function/AO +pv6z 'pV6Z' V6Z5P Valence Sextuple Zeta + Polarization on All Atoms +pv7z 'pV7Z' V7Z6P Valence Septuple Zeta + Polarization on All Atoms +pvdz_ahlrichs 'Ahlrichs pVDZ' VDZP Valence Double Zeta + Polarization on All Atoms +pvtz_gamess 'GAMESS PVTZ' VTZP Valence Triple Zeta + Polarization on All Atoms +pvtz_sadlej 'Sadlej pVTZ' VTZ2P Valence Triple zeta + Polarization on All Atoms +qzp 'QZP' All-electron quadruple zeta plus polarization functions. +rlc_ecp_stuttgart 'Stuttgart RLC ECP' DZ Double Zeta Basis Set designed for an ECP +rsc_ano_ecp_stuttgart 'Stuttgart RSC ANO/ECP' QZ Quadruple Zeta Basis Set designed for an ECP +rsc_ecp_stuttgart 'Stuttgart RSC 1997 ECP' DZ Double Zeta Basis Set designed for an ECP +sbkjc_p_2d 'SBKJC Polarized (p,2d) - LFK' N/A +sto-2g 'STO-2G' MB Minimal Basis: 1 Function/AO +sto-3g_star 'STO-3G*' MBP Minimal Basis + Polarization on second row +sto-3g 'STO-3G' MB Minimal Basis: 1 Function/AO +sto-6g_star 'STO-6G' MB Minimal Basis: 1 Function/AO +sv_binning-curtiss 'Binning/Curtiss SV' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO +sv_dunning-hay 'SV (Dunning-Hay)' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO +svp_binning-curtiss 'Binning/Curtiss SVP' VDZP Valence Double Zeta + Polarization +svpd_dunning-hay 'SVP + Diffuse (Dunning-Hay)' VDZPD Valence Double Zeta + Polarization + Diffuse +svpdr 'SVP + Diffuse + Rydberg' VDZPD1R Valence Double Zeta + Polar. + Diffuse + Rydberg +svp_dunning-hay 'SVP (Dunning-Hay)' VDZP Valence Double Zeta + Polarization on All Atoms +svpr_dunning-hay 'SVP + Rydberg (Dunning-Hay)' VDZP1R Valence Double Zeta + Polarization + Rydberg +svr_dunning-hay 'SV + Rydberg (Dunning-Hay)' VDZ1R Valence Double Zeta + Diffuse Rydberg Functions +svrr_dunning-hay 'SV + Double Rydberg (Dunning-Hay)' Valence Double Zeta + Double Rydberg Functions +tzp 'TZP' All-electron triple zeta plus polarization functions. +tzv_ahlrichs 'Ahlrichs TZV' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO +tzvp 'TZVP (DFT Orbital)' VTZP Valence Triple Zeta + Polarization designed for DFT +ugbs 'UGBS' UGBS basis by de Castro and Jorge +uncontracted_1_partridge 'Partridge Uncontracted 1' 1D UNCONTR Uncontracted (s,p) Sets (Smallest) +uncontracted_2_partridge 'Partridge Uncontracted 2' 1D UNCONTR Uncontracted (s,p) Sets (Intermediate) +uncontracted_3_partridge 'Partridge Uncontracted 3' 1D UNCONTR Uncontracted (s,p) Sets (Large) +uncontracted_4_partridge 'Partridge Uncontracted 4' 1D UNCONTR Uncontracted (s,p) Sets (Large) +vdz_ahlrichs 'Ahlrichs VDZ' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO +vdz_ecp_hay-wadt 'Hay-Wadt VDZ (n+1) ECP' VDZ Valence Double Zeta designed for an ECP +vdz_sbkjc_ecp 'SBKJC VDZ ECP' VDZ Valence Double Zeta designed for an ECP +vtz_ahlrichs 'Ahlrichs VTZ' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO +vtz_binning-curtiss 'Binning/Curtiss VTZ' VTZ Valence Triple Zeta: 3 Functions/valence AO +vtz_gamess 'GAMESS VTZ' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO +vtz_mclean-chandler 'McLean/Chandler VTZ' VTZ Valence Triple Zeta: 3 Functions/Valence AO +vtzp_binning-curtiss 'Binning/Curtiss VTZP' VTZP Valence Triple Zeta + Polarization +wachters+f 'Wachters+f' VDZP Valence Double Zeta + Polarization on All Atoms + +# ; vim::nowrap diff --git a/data/basis/3-21++g b/data/basis/3-21++g new file mode 100644 index 00000000..e70eb11d --- /dev/null +++ b/data/basis/3-21++g @@ -0,0 +1,466 @@ +HYDROGEN +S 2 + 1 5.4471780 0.1562850 + 2 0.8245470 0.9046910 +S 1 + 1 0.1831920 1.0000000 +S 1 + 1 0.0360000 1.0000000 + +LITHIUM +S 3 + 1 36.8382000 0.0696686 + 2 5.4817200 0.3813460 + 3 1.1132700 0.6817020 +S 2 + 1 0.5402050 -0.2631270 + 2 0.1022550 1.1433900 +P 2 + 1 0.5402050 0.1615460 + 2 0.1022550 0.9156630 +S 1 + 1 0.0285650 1.0000000 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-0.128768 -8 1.592779 -0.181706 -9 0.826525 -0.162311 -10 0.263975 0.116264 -11 0.145302 0.411314 -12 0.068195 0.494257 -13 0.031465 0.138103 -S 13 1.000 -1 114.485022 0.000666 -2 61.996430 0.006269 -3 40.117132 -0.046603 -4 20.119649 0.050399 -5 10.171676 0.363493 -6 5.601641 -0.242840 -7 2.864122 -0.382281 -8 1.592779 -0.861567 -9 0.826525 0.706077 -10 0.263975 1.495001 -11 0.145302 -0.453994 -12 0.068195 -0.597822 -13 0.031465 -0.256117 -S 1 1.000 -1 0.031465 1.0 -S 1 1.000 -1 0.015 1.0 -P 13 1.000 -1 158.770986 -0.000153 -2 75.802876 0.001893 -3 44.547824 0.010461 -4 31.445269 -0.045141 -5 13.080125 -0.084201 -6 7.788616 0.104973 -7 4.195040 0.307714 -8 2.362276 0.368563 -9 1.302584 0.286336 -10 0.660704 0.095156 -11 0.249042 0.005851 -12 0.091781 -0.000034 -13 0.048931 0.000252 -P 13 1.000 -1 158.770986 0.000053 -2 75.802876 -0.000571 -3 44.547824 -0.001073 -4 31.445269 0.007463 -5 13.080125 0.018676 -6 7.788616 -0.028090 -7 4.195040 -0.054438 -8 2.362276 -0.093744 -9 1.302584 -0.054169 -10 0.660704 -0.007972 -11 0.249042 0.356198 -12 0.091781 0.412399 -13 0.048931 0.361321 -P 13 1.000 -1 158.770986 -0.000170 -2 75.802876 0.000604 -3 44.547824 -0.019987 -4 31.445269 0.061153 -5 13.080125 0.067317 -6 7.788616 -0.139211 -7 4.195040 -0.527041 -8 2.362276 -0.176194 -9 1.302584 0.037129 -10 0.660704 1.079322 -11 0.249042 -0.050149 -12 0.091781 -0.688971 -13 0.048931 0.037331 -P 1 1.000 -1 0.048931 1.0 -P 1 1.000 -1 0.024 1.0 -D 11 1.000 -1 270.014061 -0.000016 -2 100.161579 0.000696 -3 43.530609 0.013536 -4 21.262419 0.069350 -5 10.577821 0.149559 -6 5.343620 0.239588 -7 2.704857 0.286744 -8 1.353018 0.271459 -9 0.660873 0.202426 -10 0.309149 0.103307 -11 0.133879 0.023211 -D 11 1.000 -1 270.014061 0.000013 -2 100.161579 -0.000889 -3 43.530609 -0.018640 -4 21.262419 -0.094646 -5 10.577821 -0.215659 -6 5.343620 -0.322469 -7 2.704857 -0.197529 -8 1.353018 0.164448 -9 0.660873 0.410017 -10 0.309149 0.327838 -11 0.133879 0.105749 -D 1 1.000 -1 0.133879 1.0 -D 1 1.000 -1 0.06 1.0 -F 1 1.000 -1 0.893402 1.0 -F 1 1.000 -1 3.171936 1.0 diff --git a/data/basis/ncsu-vtz b/data/basis/ncsu-vtz deleted file mode 100644 index 9b189e1b..00000000 --- a/data/basis/ncsu-vtz +++ /dev/null @@ -1,1960 +0,0 @@ -HYDROGEN -S 6 - 1 6.359201 -0.004943 - 2 3.546637 0.049579 - 3 1.493442 0.037176 - 4 0.551948 0.287908 - 5 0.207203 0.009543 - 6 0.079234 0.770084 -S 6 - 1 6.359201 -0.016672 - 2 3.546637 -0.005774 - 3 1.493442 -0.227982 - 4 0.551948 -0.285652 - 5 0.207203 -1.071579 - 6 0.079234 1.423767 -S 6 - 1 6.359201 -0.018886 - 2 3.546637 -0.058854 - 3 1.493442 -0.556988 - 4 0.551948 -1.084022 - 5 0.207203 2.721525 - 6 0.079234 -1.458091 -S 1 - 1 0.102700 1.000000 -P 1 - 1 1.407000 1.000000 -P 1 - 1 0.388000 1.000000 -D 1 - 1 1.057000 1.000000 - -CARBON -S 9 - 1 13.073594 0.0051583 - 2 6.541187 0.0603424 - 3 4.573411 -0.1978471 - 4 1.637494 -0.0810340 - 5 0.819297 0.2321726 - 6 0.409924 0.2914643 - 7 0.231300 0.4336405 - 8 0.102619 0.2131940 - 9 0.051344 0.0049848 -S 1 - 1 0.921552 1.000000 -S 1 - 1 0.132800 1.000000 -P 9 - 1 9.934169 0.0209076 - 2 3.886955 0.0572698 - 3 1.871016 0.1122682 - 4 0.935757 0.2130082 - 5 0.468003 0.2835815 - 6 0.239473 0.3011207 - 7 0.117063 0.2016934 - 8 0.058547 0.0453575 - 9 0.029281 0.0029775 -P 1 - 1 0.376742 1.000000 -P 1 - 1 0.126772 1.000000 -D 1 - 1 1.141611 1.000000 -D 1 - 1 0.329486 1.000000 -F 1 - 1 0.773485 1.000000 - -CHLORINE -S 10 - 1 0.122096 0.175451 - 2 0.289394 0.607210 - 3 0.657228 0.465346 - 4 1.167709 -0.079460 - 5 2.719209 -0.339622 - 6 5.564288 0.092975 - 7 11.667080 -0.010906 - 8 25.009418 -0.000807 - 9 53.798061 -0.000189 -10 99.938947 0.000063 -S 1 -1 0.188703 1.000 -S 1 -1 1.003905 1.000 -P 10 - 1 0.075272 0.093475 - 2 0.177298 0.343672 - 3 0.389880 0.404212 - 4 0.775457 0.251867 - 5 1.391339 0.073840 - 6 3.017894 -0.068164 - 7 6.140684 0.014679 - 8 12.639835 0.000722 - 9 26.439040 -0.001040 - 10 52.945707 -0.000037 -P 1 -1 0.122186 1.000 -P 1 -1 0.341503 1.000 -D 1 -1 0.361259 1.000 -D 1 -1 1.165615 1.000 -F 1 -1 0.721855 1.000 - -COBALT -S 13 -1 90.138338 0.000870 -2 46.360154 -0.012889 -3 23.733997 0.114398 -4 14.381697 -0.098019 -5 8.774183 -0.352394 -6 4.485868 -0.094570 -7 2.536663 0.500662 -8 1.239271 0.608796 -9 0.599131 0.189026 -10 0.224507 0.005508 -11 0.124709 -0.000242 -12 0.060740 -0.000070 -13 0.028274 0.000031 -S 13 -1 90.138338 -0.000171 -2 46.360154 0.002859 -3 23.733997 -0.027465 -4 14.381697 0.026028 -5 8.774183 0.087563 -6 4.485868 0.018143 -7 2.536663 -0.134608 -8 1.239271 -0.233508 -9 0.599131 -0.163697 -10 0.224507 0.120841 -11 0.124709 0.394955 -12 0.060740 0.509928 -13 0.028274 0.150457 -S 13 -1 90.138338 -0.000093 -2 46.360154 0.004385 -3 23.733997 -0.052442 -4 14.381697 0.044798 -5 8.774183 0.213744 -6 4.485868 -0.005708 -7 2.536663 -0.327530 -8 1.239271 -0.679295 -9 0.599131 0.252601 -10 0.224507 1.215183 -11 0.124709 0.250644 -12 0.060740 -0.593655 -13 0.028274 -0.588728 -S 13 -1 90.138338 -0.000342 -2 46.360154 0.009084 -3 23.733997 -0.110827 -4 14.381697 0.131865 -5 8.774183 0.389649 -6 4.485868 -0.021196 -7 2.536663 -1.176422 -8 1.239271 -0.747459 -9 0.599131 2.309439 -10 0.224507 0.259142 -11 0.124709 -1.979997 -12 0.060740 0.123168 -13 0.028274 0.937568 -S 1 -1 0.028274 1.0 -S 1 -1 0.014 1.0 -P 13 -1 139.014951 0.000085 -2 71.647198 -0.000721 -3 37.453971 0.006545 -4 20.948358 -0.009990 -5 13.091607 -0.084075 -6 6.797915 0.009770 -7 3.804866 0.282493 -8 1.960048 0.436288 -9 1.003909 0.313331 -10 0.508607 0.089041 -11 0.234227 0.007472 -12 0.083922 0.000983 -13 0.040103 0.000275 -P 13 -1 139.014951 0.000025 -2 71.647198 -0.000075 -3 37.453971 -0.000603 -4 20.948358 0.000027 -5 13.091607 0.022667 -6 6.797915 -0.011149 -7 3.804866 -0.056513 -8 1.960048 -0.127222 -9 1.003909 -0.059476 -10 0.508607 -0.037982 -11 0.234227 0.352856 -12 0.083922 0.508744 -13 0.040103 0.292061 -P 13 -1 139.014951 -0.000240 -2 71.647198 0.001541 -3 37.453971 -0.009509 -4 20.948358 0.025569 -5 13.091607 0.060650 -6 6.797915 -0.016616 -7 3.804866 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37.684349 0.005309 -3 19.278723 -0.046905 -4 12.130763 0.015411 -5 7.453002 0.191697 -6 3.756296 0.099759 -7 2.084137 -0.338994 -8 0.993314 -0.695806 -9 0.483094 -0.007315 -10 0.225854 1.118599 -11 0.115338 0.717257 -12 0.052134 -0.868565 -13 0.023679 -0.467186 -S 13 -1 73.977737 -0.000698 -2 37.684349 0.010207 -3 19.278723 -0.091261 -4 12.130763 0.052207 -5 7.453002 0.342164 -6 3.756296 0.174866 -7 2.084137 -0.994258 -8 0.993314 -1.190604 -9 0.483094 2.271834 -10 0.225854 1.003013 -11 0.115338 -2.605235 -12 0.052134 0.265158 -13 0.023679 0.902286 -S 1 -1 0.023679 1.0 -S 1 -1 0.011 1.0 -P 13 -1 101.951240 0.000088 -2 52.309865 -0.000747 -3 27.142574 0.007135 -4 15.066862 -0.014702 -5 9.693669 -0.073353 -6 4.985710 0.012007 -7 2.761266 0.283117 -8 1.417673 0.440786 -9 0.728201 0.306775 -10 0.378189 0.081804 -11 0.189359 0.008839 -12 0.072301 0.001022 -13 0.037471 0.000325 -P 13 -1 101.951240 0.000028 -2 52.309865 -0.000085 -3 27.142574 -0.000751 -4 15.066862 0.000844 -5 9.693669 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1.0000000 +S 1 + 1 0.9640800 1.0000000 +S 1 + 1 0.1133030 1.0000000 +S 1 + 1 0.0407910 1.0000000 +P 3 + 1 2245.2900000 0.0022600 + 2 532.1060000 0.0184100 + 3 172.1950000 0.0864600 +P 3 + 1 65.3239000 0.2545000 + 2 27.0551000 0.4341900 + 3 11.7435000 0.3339000 +P 1 + 1 4.6938200 1.0000000 +P 2 + 1 1.9066700 0.5693600 + 2 0.7114450 0.2470200 +P 1 + 1 0.2325980 1.0000000 +P 1 + 1 0.0692990 1.0000000 +D 3 + 1 48.5439000 0.0309700 + 2 13.5490000 0.1619600 + 3 4.5162800 0.3781200 +D 1 + 1 1.4732900 1.0000000 +D 1 + 1 0.4148750 1.0000000 +D 1 + 1 0.1491000 1.0000000 +F 3 + 1 8.0267373 0.1737857 + 2 2.8785728 0.5973381 + 3 1.2326390 0.3929396 + + diff --git a/docs/source/programs/cis.rst b/docs/source/programs/cis.rst index a3e752a8..33af746a 100644 --- a/docs/source/programs/cis.rst +++ b/docs/source/programs/cis.rst @@ -19,24 +19,18 @@ cis Ground state calculation - ------------------------ - To be sure to have the lowest |SCF| solution, perform an :ref:`.scf.` (see the :ref:`hartree_fock` module), then a :ref:`.cis.`, save the natural orbitals (see :ref:`.save_natorb.`) and re-run an :ref:`.scf.` optimization from this |MO| guess. Excited states calculations - --------------------------- - The lowest excited states are much likely to be dominated by single-excitations. Therefore, running a :ref:`.cis.` will save the `n_states` lowest states within the |CIS| space in the |EZFIO| directory, which can afterwards be used as guess wave functions for a further multi-state |FCI| calculation if :option:`determinants read_wf` is set to |true| before running the :ref:`.fci.` executable. If :option:`determinants s2_eig` is set to |true|, the |CIS| will only retain states having the expected |S^2| value (see :option:`determinants expected_s2`). Otherwise, the |CIS| will take the lowest :option:`determinants n_states`, whatever multiplicity they are. Note - ---- - To discard some orbitals, use the :ref:`qp_set_mo_class` command to specify: * *core* orbitals which will be always doubly occupied diff --git a/etc/configure.rc b/etc/configure.rc index 8afd9786..1ee13a49 100644 --- a/etc/configure.rc +++ b/etc/configure.rc @@ -16,7 +16,7 @@ _configure_Complete() return 0 ;; -i) - COMPREPLY=( $(compgen -W "bats docopt emsl ezfio f77zmq irpf90 ninja\ + COMPREPLY=( $(compgen -W "bats docopt ezfio f77zmq irpf90 ninja\ ocaml resultsFile zeromq" -- $cur ) ) return 0 ;; diff --git a/etc/qp.rc b/etc/qp.rc index ef7489b7..6c1fd185 100644 --- a/etc/qp.rc +++ b/etc/qp.rc @@ -66,29 +66,9 @@ function qp() ezfio "$@" ;; - "set_frozen_core") - shift - qp_set_frozen_core "$@" ${EZFIO_FILE} - ;; - - "reset") - shift - qp_reset "$@" ${EZFIO_FILE} - ;; - "create_ezfio") shift - # Replace ':' by spaces - for arg in "$@" ; do - case $arg in - *:*) - _ARGS+=("\"${arg//:/ }\"") ;; - *) - _ARGS+=("${arg}") ;; - esac - done - echo qp_create_ezfio "${_ARGS[@]}" - NAME=$(qp_create_ezfio "${_ARGS[@]}") + NAME=$(qp_create_ezfio "$@") if [[ -d $NAME ]] ; then [[ -d $EZFIO_FILE ]] && ezfio unset_file ezfio set_file $NAME @@ -98,36 +78,6 @@ function qp() unset _ARGS ;; - "convert_output_to_ezfio") - shift - qp_convert_output_to_ezfio "$@" - ;; - - "set_mo_class") - shift - qp_set_mo_class "$@" -- ${EZFIO_FILE} - ;; - - "edit") - shift - qp_edit "$@" -- ${EZFIO_FILE} - ;; - - "run") - shift - qp_run "$@" -- ${EZFIO_FILE} - ;; - - "srun") - shift - qp_srun "$@" ${EZFIO_FILE} - ;; - - "mpirun") - shift - qp_mpirun "$@" ${EZFIO_FILE} - ;; - "man") shift man $QP_ROOT/man/${1}.? @@ -146,18 +96,12 @@ function qp() PS1="\$(_check_ezfio)\n$PS1" ;; - "plugins") - shift - qp_plugins $@ - ;; - - "update") - shift - qp_update $@ + "plugins"|"update"|"convert_output_to_ezfio") + eval "qp_$@" ;; *) - _qp_usage + eval "qp_$@ -- ${EZFIO_FILE}" ;; esac @@ -209,15 +153,11 @@ _qp_Complete() COMPREPLY=( $(compgen -W "" -- $cur ) ) return 0;; -b) - for iter in $(_get_basis_sets); do - if [[ $iter =~ ^$cur ]]; then - COMPREPLY+=( "${iter}" ) - fi - done; + COMPREPLY=( $(compgen -W "$( cut -d ' ' -f 1 ${QP_ROOT}/data/basis/00_README.rst | grep -v \'#\' )" -- $cur ) ) return 0 ;; -p) - COMPREPLY=( $(compgen -W "$(cd ~/quantum_package/data/pseudo ; \ls)" -- $cur ) ) + COMPREPLY=( $(compgen -W "$(cd ${QP_ROOT}/data/pseudo ; \ls)" -- $cur ) ) return 0 ;; *) @@ -235,7 +175,7 @@ _qp_Complete() COMPREPLY=( $(compgen -W "-i -u -q" -- $cur ) ) return 0;; download) - COMPREPLY=( $(compgen -W "http:// git@github.com: git@gitlab.com: " -- $cur ) ) + COMPREPLY=( $(compgen -W "https://github.com/ https://gitlab.com/ git@github.com: git@gitlab.com: http:// https://" -- $cur ) ) return 0;; install) COMPREPLY=( $(compgen -W "$(qp_plugins list -u)" -- $cur ) ) @@ -247,7 +187,7 @@ _qp_Complete() COMPREPLY=( $(compgen -W "-n " -- $cur ) ) return 0;; *) - COMPREPLY=( $(compgen -W "$( \ls ; cd ~/quantum_package/src ; \ls )" -- $cur ) ) + COMPREPLY=( $(compgen -W "$( \ls ; cd ${QP_ROOT}/src ; \ls )" -- $cur ) ) return 0 ;; esac;; diff --git a/ocaml/qp_create_ezfio.ml b/ocaml/qp_create_ezfio.ml index 17a5314f..c31bf933 100644 --- a/ocaml/qp_create_ezfio.ml +++ b/ocaml/qp_create_ezfio.ml @@ -58,15 +58,20 @@ let dummy_centers ~threshold ~molecule ~nuclei = (** Returns the list of available basis sets *) let list_basis () = let basis_list = - "python2 "^ Qpackage.root ^ "/external/emsl/EMSL_api.py list_basis" - |> Unix.open_process_in - |> In_channel.input_lines - |> List.map ~f:(fun x -> - match String.split x ~on:'\'' with - | [] -> "" - | a :: [] - | _ :: a :: _ -> String.strip a - ) + let ic = Pervasives.open_in (Qpackage.root ^ "/data/basis/00_README.rst") in + let n = Pervasives.in_channel_length ic in + let s = Bytes.create n in + Pervasives.really_input ic s 0 n; + Pervasives.close_in ic; + Bytes.to_string s + |> String.split ~on:'\n' + |> List.filter ~f:(fun line -> String.length line > 1 && line.[0] <> '#') + |> List.map ~f:(fun line -> + match String.split ~on:'\'' line with + | file :: name :: descr :: _ -> + Printf.sprintf "%s\n %s\n %s\n\n" file name (String.strip descr) + | _ -> assert false + ) in List.sort basis_list ~compare:String.ascending @@ -120,10 +125,6 @@ let run ?o b au c d m p cart xyz_file = in let fetch_channel basis = - let command = - Qpackage.root ^ "/scripts/get_basis \"" ^ temp_filename - ^ "." ^ basis ^ "\" \"" ^ basis ^"\"" - in let long_basis = Qpackage.root ^ "/data/basis/" ^ basis in @@ -133,19 +134,7 @@ let run ?o b au c d m p cart xyz_file = with | `Yes, _ -> In_channel.create basis | `No , `Yes -> In_channel.create long_basis - | _ -> - begin - let filename = - Unix.open_process_in command - |> In_channel.input_all - |> String.strip - in - let new_channel = - In_channel.create filename - in - Unix.unlink filename; - new_channel - end + | _ -> failwith ("Basis "^basis^" not found") in let rec build_basis = function diff --git a/scripts/get_basis b/scripts/get_basis deleted file mode 100755 index 84232aa4..00000000 --- a/scripts/get_basis +++ /dev/null @@ -1,50 +0,0 @@ -#!/bin/bash -# -# get_basis.sh ... -# -# Uses the EMSL_api.py to get the basis set: -# https://github.com/TApplencourt/EMSL_Basis_Set_Exchange_Local -# -# Prints in stdout the name of a temporary file containing the basis set. -# - -#DEBUG: -#echo $0 $@ 1>&2 - -if [[ -z ${QP_ROOT} ]] ; then - print "The QP_ROOT environment variable is not set." - print "Please reload the quantum_package.rc file." - exit -1 -fi - - -export EMSL_API_ROOT="${QP_ROOT}"/external/emsl - -tmpfile="$1" -shift - -# Case insensitive basis in input -#basis=$( python2 ${EMSL_API_ROOT}/EMSL_api.py list_basis \ -# | cut -d "'" -f 2\ -# | grep -i "^${1}\$") - -basis="$1" -shift - -atoms="" - -for atom in $@ -do - atoms+="--atom ${atom} " -done - -if [[ $? -ne 0 ]] ; then - >&2 echo "==================================================" - >&2 echo "Unable to create temporary file $tmpfile" - >&2 echo "==================================================" - >&2 echo "ERROR" - exit 1 -fi - -exec python2 ${EMSL_API_ROOT}/EMSL_api.py get_basis_data \ - --treat_l --save --path="${tmpfile}" --basis="${basis}" diff --git a/src/cis/cis.irp.f b/src/cis/cis.irp.f index db5b387c..a34e2cb1 100644 --- a/src/cis/cis.irp.f +++ b/src/cis/cis.irp.f @@ -13,26 +13,22 @@ program cis ! ! ! Ground state calculation - ! - ! ------------------------ ! - ! To be sure to have the lowest |SCF| solution, perform an :ref:`.scf.` - ! (see the :ref:`hartree_fock` module), then a :ref:`.cis.`, save - ! the natural orbitals (see :ref:`.save_natorb.`) and re-run an - ! :ref:`.scf.` optimization from this |MO| guess. + ! To be sure to have the lowest |SCF| solution, perform an :ref:`.scf.` + ! (see the :ref:`hartree_fock` module), then a :ref:`.cis.`, save + ! the natural orbitals (see :ref:`.save_natorb.`) and re-run an + ! :ref:`.scf.` optimization from this |MO| guess. ! ! ! Excited states calculations ! - ! --------------------------- - ! - ! The lowest excited states are much likely to be dominated by - ! single-excitations. Therefore, running a :ref:`.cis.` will save - ! the `n_states` lowest states within the |CIS| space in the |EZFIO| - ! directory, which can afterwards be used as guess wave functions for - ! a further multi-state |FCI| calculation if :option:`determinants - ! read_wf` is set to |true| before running the :ref:`.fci.` - ! executable. + ! The lowest excited states are much likely to be dominated by + ! single-excitations. Therefore, running a :ref:`.cis.` will save + ! the `n_states` lowest states within the |CIS| space in the |EZFIO| + ! directory, which can afterwards be used as guess wave functions for + ! a further multi-state |FCI| calculation if :option:`determinants + ! read_wf` is set to |true| before running the :ref:`.fci.` + ! executable. ! ! If :option:`determinants s2_eig` is set to |true|, the |CIS| ! will only retain states having the expected |S^2| value (see @@ -42,16 +38,14 @@ program cis ! ! Note ! - ! ---- + ! To discard some orbitals, use the :ref:`qp_set_mo_class` + ! command to specify: ! - ! To discard some orbitals, use the :ref:`qp_set_mo_class` - ! command to specify: + ! * *core* orbitals which will be always doubly occupied ! - ! * *core* orbitals which will be always doubly occupied + ! * *act* orbitals where an electron can be either excited from or to ! - ! * *act* orbitals where an electron can be either excited from or to - ! - ! * *del* orbitals which will be never occupied + ! * *del* orbitals which will be never occupied ! END_DOC read_wf = .False.