From cd80f14804f7aee1c5ccdd5e504291c30a1cfa36 Mon Sep 17 00:00:00 2001 From: RitajTyagi <93324922+RitajTyagi@users.noreply.github.com> Date: Sat, 9 May 2026 12:07:14 +0200 Subject: [PATCH] Real Space Resolution of Identity for GW Calculations (#5157) Looks good to me and can be merged. Co-authored-by: Ritaj Tyagi --- data/ri_rs_grid/Al_def2-tzvp-rs.ion | 478 +++++ data/ri_rs_grid/Ar_def2-tzvp-rs.ion | 504 +++++ data/ri_rs_grid/As_def2-tzvp-rs.ion | 578 ++++++ data/ri_rs_grid/B_def2-tzvp-rs.ion | 378 ++++ data/ri_rs_grid/Be_def2-tzvp-rs.ion | 378 ++++ data/ri_rs_grid/Br_def2-tzvp-rs.ion | 578 ++++++ data/ri_rs_grid/C_cc-pvtz-rs.ion | 347 ++++ data/ri_rs_grid/C_def2-tzvp-rs.ion | 378 ++++ data/ri_rs_grid/Ca_def2-tzvp-rs.ion | 578 ++++++ data/ri_rs_grid/Cl_def2-tzvp-rs.ion | 478 +++++ data/ri_rs_grid/Co_def2-tzvp-rs.ion | 578 ++++++ data/ri_rs_grid/Cr_def2-tzvp-rs.ion | 578 ++++++ data/ri_rs_grid/Cu_def2-tzvp-rs.ion | 578 ++++++ data/ri_rs_grid/F_def2-tzvp-rs.ion | 378 ++++ data/ri_rs_grid/Fe_def2-tzvp-rs.ion | 578 ++++++ data/ri_rs_grid/Ga_def2-tzvp-rs.ion | 579 ++++++ data/ri_rs_grid/Ge_def2-tzvp-rs.ion | 578 ++++++ data/ri_rs_grid/H_cc-pvtz-rs.ion | 207 +++ data/ri_rs_grid/H_def2-tzvp-rs.ion | 178 ++ data/ri_rs_grid/He_def2-tzvp-rs.ion | 142 ++ data/ri_rs_grid/K_def2-tzvp-rs.ion | 578 ++++++ data/ri_rs_grid/Kr_def2-tzvp-rs.ion | 578 ++++++ data/ri_rs_grid/Li_def2-tzvp-rs.ion | 378 ++++ data/ri_rs_grid/Mg_def2-tzvp-rs.ion | 478 +++++ data/ri_rs_grid/Mn_def2-tzvp-rs.ion | 578 ++++++ data/ri_rs_grid/N_cc-pvtz-rs.ion | 351 ++++ data/ri_rs_grid/N_def2-tzvp-rs.ion | 378 ++++ data/ri_rs_grid/Na_def2-tzvp-rs.ion | 478 +++++ data/ri_rs_grid/Ne_def2-tzvp-rs.ion | 378 ++++ data/ri_rs_grid/Ni_def2-tzvp-rs.ion | 578 ++++++ data/ri_rs_grid/O_cc-pvtz-rs.ion | 347 ++++ data/ri_rs_grid/O_def2-tzvp-rs.ion | 378 ++++ data/ri_rs_grid/P_def2-tzvp-rs.ion | 478 +++++ data/ri_rs_grid/S_def2-tzvp-rs.ion | 478 +++++ data/ri_rs_grid/Sc_def2-tzvp-rs.ion | 578 ++++++ data/ri_rs_grid/Se_def2-tzvp-rs.ion | 578 ++++++ data/ri_rs_grid/Si_def2-tzvp-rs.ion | 478 +++++ data/ri_rs_grid/Ti_def2-tzvp-rs.ion | 578 ++++++ data/ri_rs_grid/V_def2-tzvp-rs.ion | 578 ++++++ data/ri_rs_grid/Zn_def2-tzvp-rs.ion | 578 ++++++ src/CMakeLists.txt | 1 + src/gw_large_cell_gamma.F | 5 +- src/gw_large_cell_gamma_ri_rs.F | 1619 +++++++++++++++++ src/gw_main.F | 7 + src/gw_utils.F | 35 +- src/input_constants.F | 3 +- src/input_cp2k_properties_dft.F | 62 + src/post_scf_bandstructure_types.F | 40 +- src/post_scf_bandstructure_utils.F | 36 +- src/qs_tensors.F | 2 +- .../01_RIRS_G0W0_PBE_H2O.inp | 79 + .../02_RIRS_G0W0_PBE0_H2O.inp | 90 + .../03_RIRS_G0W0_PBE0_O2.inp | 91 + .../04_RIRS_G0W0_GPW_PBE_H2O.inp | 79 + .../05_RIRS_RESTART_G0W0_PBE_H2O.inp | 79 + tests/QS/regtest-gw-realspace/REGTEST_BASIS | 45 + ...S-RESTART-G0W0-PBE-H2O-RESTART_Z_lP.matrix | Bin 0 -> 102371 bytes tests/QS/regtest-gw-realspace/TEST_FILES.toml | 21 + tests/TEST_DIRS | 1 + tests/matchers.py | 8 + 60 files changed, 21133 insertions(+), 21 deletions(-) create mode 100644 data/ri_rs_grid/Al_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/Ar_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/As_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/B_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/Be_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/Br_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/C_cc-pvtz-rs.ion create mode 100644 data/ri_rs_grid/C_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/Ca_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/Cl_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/Co_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/Cr_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/Cu_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/F_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/Fe_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/Ga_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/Ge_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/H_cc-pvtz-rs.ion create mode 100644 data/ri_rs_grid/H_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/He_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/K_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/Kr_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/Li_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/Mg_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/Mn_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/N_cc-pvtz-rs.ion create mode 100644 data/ri_rs_grid/N_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/Na_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/Ne_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/Ni_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/O_cc-pvtz-rs.ion create mode 100644 data/ri_rs_grid/O_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/P_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/S_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/Sc_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/Se_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/Si_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/Ti_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/V_def2-tzvp-rs.ion create mode 100644 data/ri_rs_grid/Zn_def2-tzvp-rs.ion create mode 100644 src/gw_large_cell_gamma_ri_rs.F create mode 100644 tests/QS/regtest-gw-realspace/01_RIRS_G0W0_PBE_H2O.inp create mode 100644 tests/QS/regtest-gw-realspace/02_RIRS_G0W0_PBE0_H2O.inp create mode 100644 tests/QS/regtest-gw-realspace/03_RIRS_G0W0_PBE0_O2.inp create mode 100644 tests/QS/regtest-gw-realspace/04_RIRS_G0W0_GPW_PBE_H2O.inp create mode 100644 tests/QS/regtest-gw-realspace/05_RIRS_RESTART_G0W0_PBE_H2O.inp create mode 100644 tests/QS/regtest-gw-realspace/REGTEST_BASIS create mode 100644 tests/QS/regtest-gw-realspace/RIRS-RESTART-G0W0-PBE-H2O-RESTART_Z_lP.matrix create mode 100644 tests/QS/regtest-gw-realspace/TEST_FILES.toml diff --git a/data/ri_rs_grid/Al_def2-tzvp-rs.ion b/data/ri_rs_grid/Al_def2-tzvp-rs.ion new file mode 100644 index 0000000000..a2430b4e8e --- /dev/null +++ b/data/ri_rs_grid/Al_def2-tzvp-rs.ion @@ -0,0 +1,478 @@ +R"( + +beDeft - a general framework for molecular all electron calculation. + +Copyright (C) 2018 Ivan Duchemin. + +This program is free software; you can redistribute it and/or modify +it under the terms of the GNU General Public License as published by +the Free Software Foundation; either version 3 of the License, or +(at your option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101 + + + + Def2-TZVP realspace grid (Bohr) for species Al + sqr error : 7.364032138490654e-07 + penalty : 4.229096630724015e-19 + n points : 436 + + + -0.0299531884062228 0.07689121080043673 0.06157205627617639 + 0.008076584716495942 0.003658540312518634 -0.004178172530196313 + -0.02581518188185573 -0.007194261864908938 0.02295032200965182 + 0.05949783772906944 0.01515173166428227 0.02131527856035315 + -0.01303321852888456 0.04454111295470538 -0.04434460881726565 + 0.0227723565718158 -0.06631233348105851 0.08098824752075967 + 0.1122698574393945 0.0633538130450426 0.05891239044027481 + 0.07654972447546621 0.02130857603583742 -0.0789490819706697 + 0.05598103288158086 -0.1121927131539225 -0.04386499788450873 + 0.009422293275882664 -0.054618496709211 -0.03680959364283947 + -0.1100006409727428 -0.0366714545961041 0.06089710800634544 + -0.04564355989000853 0.1077738298316707 -0.07215110658116891 + -0.08394411394296641 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See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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+This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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redistribute it and/or modify +it under the terms of the GNU General Public License as published by +the Free Software Foundation; either version 3 of the License, or +(at your option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101 + + + + Def2-TZVP realspace grid (Bohr) for species Be + sqr error : 1.165334819308465e-07 + penalty : 1.544079059037568e-17 + n points : 336 + + + -0.05087066877055246 -0.02895842344745878 0.04278198368354191 + -0.002446096798027114 -0.002725671400708261 0.002131281169175724 + 0.06389301353827985 -0.05098060408309713 -0.03784033415256062 + -0.002441886360877506 -0.002721415395320736 0.002127423533500648 + -0.09757925118630353 0.09221591185857705 -0.01164373479748565 + 0.01449977047943337 0.07817509136603391 -0.0230464399838475 + -0.2145571156004799 -0.01560587619909497 -0.08674445892088702 + 0.1177019809560526 0.03514582351199452 0.07410531847837593 + -0.1411389805021193 0.2274419868247245 -0.1314628074223977 + -0.03983787786587965 -0.06173046311970343 0.1312851633533451 + 0.05137050454177122 0.07197369462449861 -0.1613042693572213 + 0.2015839878268816 -0.1051374435582289 -0.02678508010397169 + 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See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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is free software; you can redistribute it and/or modify +it under the terms of the GNU General Public License as published by +the Free Software Foundation; either version 3 of the License, or +(at your option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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under the terms of the GNU General Public License as published by +the Free Software Foundation; either version 3 of the License, or +(at your option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101 + + + + Def2-TZVP realspace grid (Bohr) for species Ca + sqr error : 5.507020967393822e-07 + penalty : 1.476486646696034e-11 + n points : 536 + + + 0.001889015543817823 0.005819147226596575 -0.02754566458799386 + -0.1356729072444721 0.07001444424079489 0.003971502516300467 + -0.08394248339661468 -0.08246231046094424 -0.0753701835844811 + 0.1414964758430544 -0.09059386710714902 -0.01148763725201088 + -0.2967362849983746 0.2085642627410988 -0.07001119188573642 + 0.2755858357041907 0.02896914995441506 0.1466138041573373 + 0.1536747069564129 0.06393606769172659 -0.06757943305373806 + -0.06677579395127951 0.04080516032749097 0.1449933248898581 + 0.05888705421043063 -0.04678293285298935 -0.1387403791159905 + 0.08057340848342089 0.002389245634818364 0.1266735523680909 + 0.4998598845339781 -0.3553446210363234 -0.192550964525677 + -0.07318448898566585 0.1820552144754825 0.03761413435980952 + 0.01880862059557195 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See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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either version 3 of the License, or +(at your option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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redistribute it and/or modify +it under the terms of the GNU General Public License as published by +the Free Software Foundation; either version 3 of the License, or +(at your option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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published by +the Free Software Foundation; either version 3 of the License, or +(at your option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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free software; you can redistribute it and/or modify +it under the terms of the GNU General Public License as published by +the Free Software Foundation; either version 3 of the License, or +(at your option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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License as published by +the Free Software Foundation; either version 3 of the License, or +(at your option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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published by +the Free Software Foundation; either version 3 of the License, or +(at your option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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version 3 of the License, or +(at your option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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redistribute it and/or modify +it under the terms of the GNU General Public License as published by +the Free Software Foundation; either version 3 of the License, or +(at your option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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modify +it under the terms of the GNU General Public License as published by +the Free Software Foundation; either version 3 of the License, or +(at your option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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7.023557063449501 -1.268441622108083 0.7327315371929585 + -7.276487313381022 1.505075264128465 0.1725678662932084 + 0.03872733113535301 6.604561443953888 -0.8430874770179861 + 1.165180385948926 -6.725095131329835 0.32860753596807 + -0.9198921590452458 0.6273748722982888 6.746196815020086 + 0.5074704985894842 -0.1886430394326983 -7.11743012671049 + +)" + + + + diff --git a/data/ri_rs_grid/He_def2-tzvp-rs.ion b/data/ri_rs_grid/He_def2-tzvp-rs.ion new file mode 100644 index 0000000000..a2bc8b99a8 --- /dev/null +++ b/data/ri_rs_grid/He_def2-tzvp-rs.ion @@ -0,0 +1,142 @@ +R"( + +beDeft - a general framework for molecular all electron calculation. + +Copyright (C) 2018 Ivan Duchemin. + +This program is free software; you can redistribute it and/or modify +it under the terms of the GNU General Public License as published by +the Free Software Foundation; either version 3 of the License, or +(at your option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101 + + + + Def2-TZVP realspace grid (Bohr) for species He + sqr error : 7.129826117273749e-11 + penalty : 1.24523219212567e-24 + n points : 100 + + + -0.001670009413897497 0.0001232793791388136 -0.001126615121325596 + -0.001663931516142279 0.0001223141133949328 -0.001127005871408942 + -0.001663470331571468 0.0001249990161239064 -0.00113026472445575 + -0.001664540110362237 0.0001206487385602854 -0.001130555877846806 + -0.001664385286222802 0.0001289451515355106 -0.001125664952089337 + -0.001664002361651139 0.0001210020478655444 -0.00113174804218285 + 0.06274239970506201 0.2537866234129409 -0.1505263474684428 + 0.169803393323063 -0.07958968015070615 0.02643232146079861 + -0.01126949541663059 0.04058748071362449 0.1875534693758538 + 0.1736447930499883 -0.2072377826164436 -0.1019248789891394 + 0.006094779335003469 0.1182711545916063 -0.1857499418685118 + 0.03200150236904568 0.1741304420821195 -0.0544588313673651 + 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-2.299936692196501 -0.4832278558088103 -3.526216871761576 + -1.107127303594021 -0.5720338652254248 4.642307932114599 + 0.477698576443443 1.136800575659921 -3.068609434083234 + -0.7590551484257523 0.3613275942866436 3.006510376852883 + -1.640458223100842 -0.552461676310504 -2.719887553795781 + +)" + + + + diff --git a/data/ri_rs_grid/K_def2-tzvp-rs.ion b/data/ri_rs_grid/K_def2-tzvp-rs.ion new file mode 100644 index 0000000000..70199e0fb2 --- /dev/null +++ b/data/ri_rs_grid/K_def2-tzvp-rs.ion @@ -0,0 +1,578 @@ +R"( + +beDeft - a general framework for molecular all electron calculation. + +Copyright (C) 2018 Ivan Duchemin. + +This program is free software; you can redistribute it and/or modify +it under the terms of the GNU General Public License as published by +the Free Software Foundation; either version 3 of the License, or +(at your option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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-15.41866963527557 + +)" + + + + diff --git a/data/ri_rs_grid/Kr_def2-tzvp-rs.ion b/data/ri_rs_grid/Kr_def2-tzvp-rs.ion new file mode 100644 index 0000000000..364eb03e86 --- /dev/null +++ b/data/ri_rs_grid/Kr_def2-tzvp-rs.ion @@ -0,0 +1,578 @@ +R"( + +beDeft - a general framework for molecular all electron calculation. + +Copyright (C) 2018 Ivan Duchemin. + +This program is free software; you can redistribute it and/or modify +it under the terms of the GNU General Public License as published by +the Free Software Foundation; either version 3 of the License, or +(at your option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101 + + + + Def2-TZVP realspace grid (Bohr) for species Kr + sqr error : 1.403546394278328e-06 + penalty : 8.56083150815702e-23 + n points : 536 + + + -0.02709730607609802 0.01176394789292314 0.01816907252010572 + -0.01298409566611915 -0.009107104614234932 -0.02978424146267283 + -0.002490421788559214 -0.01088111592861894 0.009580679145941066 + -0.05391403918386674 -0.0190590552023671 -0.01078971382277512 + 0.02895832305419032 -0.01400452250090006 0.005913050414107731 + 0.01883443433749126 0.03164838955256554 0.01164862589095475 + 0.02316244656248759 0.06368250016503087 0.03930365289468378 + 0.06455927895233422 -0.01634367010387928 0.02245437208216559 + -0.00709570398998078 -0.0406824356830586 0.01044080848287316 + 0.03566385786015968 0.005885154025241823 -0.03377934926397713 + 0.009527510226133911 0.001190540264120167 0.05154132805713044 + 0.00363923653907426 0.01202888667465841 -0.00982218532034689 + 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+ +Copyright (C) 2018 Ivan Duchemin. + +This program is free software; you can redistribute it and/or modify +it under the terms of the GNU General Public License as published by +the Free Software Foundation; either version 3 of the License, or +(at your option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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--git a/data/ri_rs_grid/Mg_def2-tzvp-rs.ion b/data/ri_rs_grid/Mg_def2-tzvp-rs.ion new file mode 100644 index 0000000000..78a550b323 --- /dev/null +++ b/data/ri_rs_grid/Mg_def2-tzvp-rs.ion @@ -0,0 +1,478 @@ +R"( + +beDeft - a general framework for molecular all electron calculation. + +Copyright (C) 2018 Ivan Duchemin. + +This program is free software; you can redistribute it and/or modify +it under the terms of the GNU General Public License as published by +the Free Software Foundation; either version 3 of the License, or +(at your option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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modify +it under the terms of the GNU General Public License as published by +the Free Software Foundation; either version 3 of the License, or +(at your option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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framework for molecular all electron calculation. + +Copyright (C) 2018 Ivan Duchemin. + +This program is free software; you can redistribute it and/or modify +it under the terms of the GNU General Public License as published by +the Free Software Foundation; either version 3 of the License, or +(at your option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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-0.103841660279691 + -0.7525229555712718 14.48932012205647 0.3915596830427825 + 0.3874608504299063 -14.53274755201329 -0.4387255997387873 + -0.1818997512584601 -0.3959091373824274 14.53115688549852 + -0.1117992138726438 0.3930485917867583 -14.45712950560069 + +)" + + + + diff --git a/data/ri_rs_grid/Ne_def2-tzvp-rs.ion b/data/ri_rs_grid/Ne_def2-tzvp-rs.ion new file mode 100644 index 0000000000..5c78f5abce --- /dev/null +++ b/data/ri_rs_grid/Ne_def2-tzvp-rs.ion @@ -0,0 +1,378 @@ +R"( + +beDeft - a general framework for molecular all electron calculation. + +Copyright (C) 2018 Ivan Duchemin. + +This program is free software; you can redistribute it and/or modify +it under the terms of the GNU General Public License as published by +the Free Software Foundation; either version 3 of the License, or +(at your option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101 + + + + Def2-TZVP realspace grid (Bohr) for species Ne + sqr error : 1.3620207246701e-07 + penalty : 3.181518999430428e-24 + n points : 336 + + + -0.02881388497886481 0.06892466567415234 0.01995815528798583 + 0.008838728122542211 0.01126077610090106 0.03732474090950497 + 0.006934054350919759 -0.0529244397396343 -0.01544848753703398 + 0.03258447815860903 0.02994520442353592 -0.0308240958758078 + -0.03824822736011869 0.006750106734226212 -0.007884887555763871 + 0.01073146761589334 -0.007407034113145405 -0.009069363615422137 + 0.03162503266116131 -0.1327254826368139 0.02746959888142293 + -0.0975038111588403 0.04081040080476363 0.09233876010713817 + -0.09013901946086118 -0.06878177154130247 -0.001338091770229705 + -0.1030756353100916 0.05753592646841203 -0.04919653451373011 + 0.1461924734260628 -0.03245451927922816 -0.0298285597514748 + 0.01034748707556143 -0.2105712029630698 -0.01359176634928291 + 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free software; you can redistribute it and/or modify +it under the terms of the GNU General Public License as published by +the Free Software Foundation; either version 3 of the License, or +(at your option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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the terms of the GNU General Public License as published by +the Free Software Foundation; either version 3 of the License, or +(at your option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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+the Free Software Foundation; either version 3 of the License, or +(at your option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101 + + + + Def2-TZVP realspace grid (Bohr) for species O + sqr error : 1.912706395193975e-07 + penalty : 1.046304074122047e-23 + n points : 336 + + + -0.0282543752909439 -0.06162595956582113 0.01086244708695958 + 0.08148587550779751 -0.01381917563763319 0.005786859696315968 + -0.002032137266880803 -0.01883923703323161 -0.01649977840917437 + 0.007363258949527253 0.03428131491151269 0.02665055437250251 + -0.01972577223450232 0.02135848471089039 -0.06788036869963437 + -0.06087711397170988 0.03652170554145118 0.06346251612814981 + 0.06062507884840589 4.000181188648915e-05 0.1287036990210082 + 0.03598070781899636 0.1214600040906206 -0.004975257755448232 + 0.009709096195663349 -0.124581130477872 0.00751405040402307 + 0.02853673204011017 -0.01441824227963485 -0.1304712426280772 + -0.1019823497090033 0.1070633136015518 -0.08306479069132017 + -0.05394022520029176 0.03542508769605586 -0.2245101141605405 + 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either version 3 of the License, or +(at your option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101 + + + + Def2-TZVP realspace grid (Bohr) for species Sc + sqr error : 1.133372896750756e-05 + penalty : 7.640290703747398e-16 + n points : 536 + + + -0.05892749884536314 -0.02066957748687312 0.09295968671941762 + -0.0824793485177585 0.005667629266804141 -0.001438947942009658 + -0.009804851549400376 0.0209660002287939 -0.004983438704164555 + -0.01593769896899712 -0.008943457358299683 0.03926041287208621 + -0.01005856716065443 0.05352847102139251 -0.03985684167042852 + 0.02611558625949615 0.02958098932416212 0.1098474116244116 + 0.02461404439488092 -0.009297236491107908 -0.0003013018334700819 + -0.01852662027227619 -0.02860975225160117 -0.02741401485302606 + 0.8324555794648064 0.2192715120974964 0.05182232015778619 + 0.06156115283088314 0.01515747023009555 0.003685984043366456 + 0.004376223052902114 0.05672903736920377 0.04765994282297945 + 0.02668737013149897 -0.07250138144855194 0.03513927580837629 + 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See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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program is free software; you can redistribute it and/or modify +it under the terms of the GNU General Public License as published by +the Free Software Foundation; either version 3 of the License, or +(at your option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101 + + + + Def2-TZVP realspace grid (Bohr) for species V + sqr error : 4.530789735990641e-06 + penalty : 5.045395350922558e-15 + n points : 536 + + + 0.05294214179578902 -0.06613404731589945 -0.04097886354013607 + 0.01818432615370561 0.006140534315485219 0.0006031865107645042 + -0.02648192184210011 0.009498772553802113 0.01456004744996607 + 0.03038339648508713 0.1066376864492105 -0.02318039477738052 + -0.008991898610158646 -0.03113881620271983 -0.02333283152961468 + -0.03002057406766801 -0.1174899200924216 0.03488085258650716 + -0.003748869936904136 0.0510189472928818 0.04624277485165544 + 0.05373911540615468 0.02292650629074129 -0.02331005457443426 + 0.09253082225933437 -0.004585806025443497 0.03938075463092806 + 0.02352172001462543 0.005759122846435645 -0.1130053570856232 + 0.01039784532694229 -0.04392530746899777 0.04134082991936928 + -0.02787368655297197 0.02840527406356058 -0.04725415965879318 + 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Software Foundation; either version 3 of the License, or +(at your option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + + +Please consider citing the following works upon use of these data: + +1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", + J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; + +2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", + J. Chem. 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b/src/gw_large_cell_gamma.F index 4157769033..e735948548 100644 --- a/src/gw_large_cell_gamma.F +++ b/src/gw_large_cell_gamma.F @@ -97,7 +97,10 @@ MODULE gw_large_cell_gamma CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'gw_large_cell_gamma' PUBLIC :: gw_calc_large_cell_Gamma, & - compute_3c_integrals + compute_3c_integrals, G_occ_vir, fm_read, write_matrix, & + fill_fm_Sigma_c_Gamma_time, delete_unnecessary_files, & + multiply_fm_W_MIC_time_with_Minv_Gamma, & + get_W_MIC, compute_QP_energies CONTAINS diff --git a/src/gw_large_cell_gamma_ri_rs.F b/src/gw_large_cell_gamma_ri_rs.F new file mode 100644 index 0000000000..6c2054fdd3 --- /dev/null +++ b/src/gw_large_cell_gamma_ri_rs.F @@ -0,0 +1,1619 @@ +!--------------------------------------------------------------------------------------------------! +! CP2K: A general program to perform molecular dynamics simulations ! +! Copyright 2000-2026 CP2K developers group ! +! ! +! SPDX-License-Identifier: GPL-2.0-or-later ! +!--------------------------------------------------------------------------------------------------! + +! ************************************************************************************************** +!> \brief GW using RI-RS Approximation +!> \par History +!> 04.2026 created [Ritaj Tyagi] +! ************************************************************************************************** +MODULE gw_large_cell_Gamma_ri_rs + USE atomic_kind_types, ONLY: atomic_kind_type + USE basis_set_types, ONLY: gto_basis_set_type + USE cell_types, ONLY: cell_type,& + pbc + USE cp_dbcsr_api, ONLY: & + dbcsr_add, dbcsr_binary_read, dbcsr_binary_write, dbcsr_copy, dbcsr_create, & + dbcsr_distribution_get, dbcsr_distribution_new, dbcsr_distribution_release, & + dbcsr_distribution_type, dbcsr_finalize, dbcsr_get_block_p, dbcsr_get_info, & + dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, & + dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, dbcsr_p_type, dbcsr_put_block, & + dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry + USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,& + copy_fm_to_dbcsr,& + dbcsr_deallocate_matrix_set + USE cp_files, ONLY: close_file,& + open_file + USE cp_fm_types, ONLY: cp_fm_create,& + cp_fm_release,& + cp_fm_type + USE cp_log_handling, ONLY: cp_get_default_logger,& + cp_logger_type + USE cp_output_handling, ONLY: cp_p_file,& + cp_print_key_should_output + USE gw_integrals, ONLY: build_3c_integral_block + USE gw_large_cell_gamma, ONLY: G_occ_vir,& + compute_QP_energies,& + delete_unnecessary_files,& + fill_fm_Sigma_c_Gamma_time,& + get_W_MIC,& + multiply_fm_W_MIC_time_with_Minv_Gamma + USE gw_utils, ONLY: de_init_bs_env + USE input_section_types, ONLY: section_vals_type + USE kinds, ONLY: dp + USE machine, ONLY: m_walltime + USE message_passing, ONLY: mp_para_env_type + USE mp2_ri_2c, ONLY: RI_2c_integral_mat + USE mpi, ONLY: MPI_COMM_RANK,& + MPI_COMM_SIZE,& + MPI_COMM_WORLD + USE orbital_pointers, ONLY: indco,& + ncoset + USE particle_types, ONLY: particle_type + USE post_scf_bandstructure_types, ONLY: post_scf_bandstructure_type + USE qs_environment_types, ONLY: get_qs_env,& + qs_environment_type + USE qs_kind_types, ONLY: get_qs_kind,& + qs_kind_type +#include "./base/base_uses.f90" + + IMPLICIT NONE + + CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'gw_large_cell_Gamma_ri_rs' + +CONTAINS + +! ************************************************************************************************** +!> \brief GW calculation using RI-RS formalism +!> \param qs_env ... +!> \param bs_env ... +! ************************************************************************************************** + + SUBROUTINE gw_calc_large_cell_Gamma_ri_rs(qs_env, bs_env) + + TYPE(qs_environment_type), POINTER :: qs_env + TYPE(post_scf_bandstructure_type), POINTER :: bs_env + + CHARACTER(LEN=*), PARAMETER :: routineN = 'gw_calc_large_cell_Gamma_ri_rs' + + INTEGER :: handle + TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_Sigma_x_Gamma, fm_W_MIC_time + TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_Sigma_c_Gamma_time + + CALL timeset(routineN, handle) + + !!======================================================================== + !! 1. Grid Generation for RI-RS + !! (Modified Lebedev grids from Ivan Duchemin and Xavier Blase) + !! Generate flattened 1D array of grid points for RI-RS. + !! Equation: r_g(k) = R_A + r_g(A) + !!======================================================================== + CALL ri_rs_grid_assembler(qs_env, bs_env, bs_env%ri_rs%grid_points) + + !!======================================================================== + !! 2. Atomic Basis Evaluation + !! Compute values of spherical atomic basis functions at grid points. + !! Expression: Φ_μl = Φ_μ(r_l) (mat_phi_mu_l) + !!======================================================================== + CALL atomic_basis_at_grid_point(qs_env, bs_env, bs_env%ri_rs%grid_points, & + bs_env%ri_rs%mat_phi_mu_l) + + !!======================================================================== + !! 3. Compute RI-RS Coefficients (Z_lp) + !! Solve the regularized system for each atom P, where the grid domain + !! is restricted to r_l within a cutoff distance of atom P: + !! a. D_ll' = [ Σ_μ Φ_μ(r_l) Φ_μ(r_l') ]^2 (Equation 13) + !! b. D_lP = Σ_{μν} Φ_μ(r_l) Φ_ν(r_l) (μν|P) (Equation 15) + !! c. Conditioning: + !! Dvec_l = 1 / sqrt(D_ll) (Diagonal scaling vector) + !! D'_ll' = Dvec_l * D_ll' * Dvec_l' + λδ_ll' + !! D'_lP = Dvec_l * D_lP + !! d. Solve: Σ_l' D'_ll' * Z'_l'P = D'_lP (Equation 14) + !! e. Rescale: Z_lP = Z'_lP * Dvec_l (Z_lP stored in mat_Z_lP) + !!======================================================================== + CALL compute_coeff_Z_lP(qs_env, bs_env, bs_env%ri_rs%grid_points, & + bs_env%ri_rs%mat_phi_mu_l, bs_env%ri_rs%mat_Z_lP) + + !!======================================================================== + !! 4. Compute Independent-Particle Polarizability (χ) + !! G^occ_µλ(i|τ|,k=0) = sum_n^occ C_µn(k=0) e^(-|(ϵ_nk=0-ϵ_F)τ|) C_λn(k=0) + !! G^vir_µλ(i|τ|,k=0) = sum_n^vir C_µn(k=0) e^(-|(ϵ_nk=0-ϵ_F)τ|) C_λn(k=0) + !! G^occ_ll'(i|τ|,k=0) = sum_µν Φ_µ(r_l) G^occ_µν Φ_ν(r_l') + !! G^vir_ll'(i|τ|,k=0) = sum_µν Φ_µ(r_l) G^vir_µν Φ_ν(r_l') + !! χ_ll'(iτ,k=0) = G^occ_ll'(i|τ|,k=0) * G^vir_ll'(i|τ|,k=0) + !! χ_PQ(iτ,k=0) = sum_ll' Z_lP χ_ll'(iτ,k=0) Z_l'Q + !!======================================================================== + CALL get_mat_chi_Gamma_tau(bs_env, bs_env%mat_chi_Gamma_tau, & + bs_env%ri_rs%mat_phi_mu_l, bs_env%ri_rs%mat_Z_lP) + + !!======================================================================== + !! 5. Compute Screened Interaction (W^MIC) + !! χ_PQ(iτ,k=0) -> χ_PQ(iω,k) -> ε_PQ(iω,k) -> W_PQ(iω,k) -> W^MIC_PQ(iτ) + !!======================================================================== + CALL get_W_MIC(bs_env, qs_env, bs_env%mat_chi_Gamma_tau, fm_W_MIC_time) + + !!======================================================================== + !! 6. Compute Exact Exchange Self-Energy (Σ^x) + !! D_µν = sum_n^occ C_µn(k=0) C_νn(k=0) + !! D_ll' = sum_µν Φ_µ(r_l) D_µν Φ_ν(r_l') + !! V^trunc_ll' = sum_PQ Z_lP V^trunc_PQ Z_l'Q + !! Σ^x_ll' = D_ll' * V^trunc_ll' + !! Σ^x_λσ(k=0) = -sum_ll' Φ_λ(r_l) Σ^x_ll' Φ_σ(r_l') + !!======================================================================== + CALL compute_Sigma_x(bs_env, qs_env, bs_env%ri_rs%mat_phi_mu_l, & + bs_env%ri_rs%mat_Z_lP, fm_Sigma_x_Gamma) + + !!======================================================================== + !! 7. Compute Correlation Self-Energy (Σ^c) + !! W^MIC_ll'(iτ,k=0) = sum_PQ Z_lP W^MIC_PQ(iτ) Z_l'Q + !! Σ^c_ll'(iτ,k=0) = -G^occ_ll'(i|τ|,k=0) * W^MIC_ll'(iτ,k=0), for τ < 0 + !! Σ^c_ll'(iτ,k=0) = G^vir_ll'(i|τ|,k=0) * W^MIC_ll'(iτ,k=0), for τ > 0 + !! Σ^c_λσ(iτ,k=0) = sum_ll' Φ_λ(r_l) Σ^c_ll'(iτ,k=0) Φ_σ(r_l') + !!======================================================================== + CALL compute_Sigma_c(bs_env, fm_W_MIC_time, bs_env%ri_rs%mat_phi_mu_l, & + bs_env%ri_rs%mat_Z_lP, fm_Sigma_c_Gamma_time) + + !!======================================================================== + !! 8. Compute Quasiparticle Energies + !! Σ^c_λσ(iτ,k=0) -> Σ^c_nn(ϵ,k) + !! ϵ_nk^GW = ϵ_nk^DFT + Σ^c_nn(ϵ,k) + Σ^x_nn(k) - v^xc_nn(k) + !!======================================================================== + CALL compute_QP_energies(bs_env, qs_env, fm_Sigma_x_Gamma, fm_Sigma_c_Gamma_time) + + CALL de_init_bs_env(bs_env) + + CALL timestop(handle) + + END SUBROUTINE gw_calc_large_cell_Gamma_ri_rs + +! ************************************************************************************************** +!> \brief Compute grid points for RI-RS +!> Right now based on Ivan and Xavier implementation +!> JCP 150, 174120 (2019), JCTC 17, 2383 (2021) +!> \param qs_env ... +!> \param bs_env ... +!> \param ri_rs_grid_points ... +! ************************************************************************************************** + + SUBROUTINE ri_rs_grid_assembler(qs_env, bs_env, ri_rs_grid_points) + + TYPE(qs_environment_type), POINTER :: qs_env + TYPE(post_scf_bandstructure_type), POINTER :: bs_env + REAL(KIND=dp), ALLOCATABLE, INTENT(OUT) :: ri_rs_grid_points(:, :) + + CHARACTER(LEN=*), PARAMETER :: routineN = 'ri_rs_grid_assembler' + + INTEGER :: atom_idx, end_idx, handle, ikind, j, & + natom, nkind, start_idx, & + total_grid_npts + INTEGER, ALLOCATABLE :: atom_to_kind(:), ri_rs_grid_offsets(:) + REAL(KIND=dp) :: atomic_center(3) + TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set + TYPE(particle_type), DIMENSION(:), POINTER :: particle_set + + CALL timeset(routineN, handle) + + !! Get the information about the atoms in the system + CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, particle_set=particle_set) + + nkind = SIZE(atomic_kind_set) + natom = SIZE(particle_set) + + !! 1. Build the grid cache + CALL build_grid_cache(bs_env, atomic_kind_set) + + !! 2. Calculate grid counts and offsets + ALLOCATE (ri_rs_grid_offsets(natom + 1)) + ALLOCATE (atom_to_kind(natom)) + + total_grid_npts = 0 + DO ikind = 1, nkind + DO j = 1, SIZE(atomic_kind_set(ikind)%atom_list) + atom_idx = atomic_kind_set(ikind)%atom_list(j) + atom_to_kind(atom_idx) = ikind + ri_rs_grid_offsets(atom_idx) = total_grid_npts + 1 + total_grid_npts = total_grid_npts + bs_env%ri_rs%grid_cache(ikind)%npts + END DO + END DO + + ri_rs_grid_offsets(natom + 1) = total_grid_npts + 1 + + IF (bs_env%unit_nr > 0) THEN + WRITE (bs_env%unit_nr, FMT="(T2,A,T69,I12)") & + 'Total grid points used for RI-RS:', total_grid_npts + WRITE (bs_env%unit_nr, "(A)") ' ' + END IF + + !! 3. Allocate the global ri_rs_grid arrays + ALLOCATE (ri_rs_grid_points(3, total_grid_npts)) + + !! 4. Parallelize the grid generation loop + !$OMP PARALLEL DO DEFAULT(NONE) & + !$OMP SHARED(ri_rs_grid_points, ri_rs_grid_offsets, atom_to_kind, & + !$OMP particle_set, bs_env, natom) & + !$OMP PRIVATE(atom_idx, ikind, atomic_center, start_idx, end_idx) & + !$OMP SCHEDULE(DYNAMIC, 1) + DO atom_idx = 1, natom + ikind = atom_to_kind(atom_idx) + atomic_center(:) = particle_set(atom_idx)%r(:) + + start_idx = ri_rs_grid_offsets(atom_idx) + end_idx = ri_rs_grid_offsets(atom_idx + 1) - 1 + + !! Shift the cached origin grid by the atom's center + ri_rs_grid_points(1, start_idx:end_idx) = bs_env%ri_rs%grid_cache(ikind)%raw_points(1, :) + atomic_center(1) + ri_rs_grid_points(2, start_idx:end_idx) = bs_env%ri_rs%grid_cache(ikind)%raw_points(2, :) + atomic_center(2) + ri_rs_grid_points(3, start_idx:end_idx) = bs_env%ri_rs%grid_cache(ikind)%raw_points(3, :) + atomic_center(3) + + END DO + !$OMP END PARALLEL DO + + !! 5. Cleanup memory + IF (ALLOCATED(bs_env%ri_rs%grid_cache)) THEN + DO ikind = 1, nkind + IF (ALLOCATED(bs_env%ri_rs%grid_cache(ikind)%raw_points)) DEALLOCATE (bs_env%ri_rs%grid_cache(ikind)%raw_points) + END DO + DEALLOCATE (bs_env%ri_rs%grid_cache) + END IF + + DEALLOCATE (atom_to_kind, ri_rs_grid_offsets) + CALL timestop(handle) + + END SUBROUTINE ri_rs_grid_assembler + +! ************************************************************************************************** +!> \brief Reads grids from .ion files and stores them in memory based on grid_select +!> \param bs_env ... +!> \param atomic_kind_set ... +! ************************************************************************************************** + + SUBROUTINE build_grid_cache(bs_env, atomic_kind_set) + + TYPE(post_scf_bandstructure_type), POINTER :: bs_env + TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set + + CHARACTER(LEN=256) :: atom_sym, filename, full_path, line, & + suffix + INTEGER :: colon_idx, i, ierr, ikind, iunit, nkind + REAL(KIND=dp) :: pt(3) + + ! Determine the file suffix based on the user's choice + IF (bs_env%ri_rs%grid_select == 1) THEN + suffix = "_def2-tzvp-rs.ion" + ELSE IF (bs_env%ri_rs%grid_select == 2) THEN + suffix = "_cc-pvtz-rs.ion" + ELSE + CPABORT("Unknown grid_select value. Valid options are 1 (def2-TZVPP) or 2 (cc-pVTZ).") + END IF + + nkind = SIZE(atomic_kind_set) + IF (.NOT. ALLOCATED(bs_env%ri_rs%grid_cache)) ALLOCATE (bs_env%ri_rs%grid_cache(nkind)) + + DO ikind = 1, nkind + atom_sym = TRIM(atomic_kind_set(ikind)%element_symbol) + filename = TRIM(atom_sym)//TRIM(suffix) + + full_path = "ri_rs_grid/"//TRIM(filename) + + CALL open_file(file_name=TRIM(full_path), unit_number=iunit, & + file_action="READ", file_status="OLD") + + ! Parse the preamble for 'n points' + bs_env%ri_rs%grid_cache(ikind)%npts = 0 + DO + READ (iunit, '(A)', IOSTAT=ierr) line + IF (ierr /= 0) EXIT + IF (INDEX(line, 'n points') > 0) THEN + colon_idx = INDEX(line, ':') + READ (line(colon_idx + 1:), *) bs_env%ri_rs%grid_cache(ikind)%npts + EXIT + END IF + END DO + + ! Allocate the cache array for this specific element + ALLOCATE (bs_env%ri_rs%grid_cache(ikind)%raw_points(3, bs_env%ri_rs%grid_cache(ikind)%npts)) + + ! Fast-forward to the tag + REWIND (iunit) + DO + READ (iunit, '(A)', IOSTAT=ierr) line + IF (ierr /= 0) EXIT + IF (INDEX(line, '') > 0) EXIT + END DO + + ! Read the raw grid coordinates + DO i = 1, bs_env%ri_rs%grid_cache(ikind)%npts + READ (iunit, *, IOSTAT=ierr) pt(1), pt(2), pt(3) + IF (ierr /= 0) THEN + CPABORT("Unexpected EOF in grid file ") + END IF + bs_env%ri_rs%grid_cache(ikind)%raw_points(:, i) = pt(:) + END DO + + CALL close_file(unit_number=iunit) + END DO + + END SUBROUTINE build_grid_cache + +! ************************************************************************************************** +!> \brief Evaluates atomic basis functions on a real-space grid and builds a sparse DBCSR matrix. +!> \param qs_env ... +!> \param bs_env ... +!> \param ri_rs_grid_points ... +!> \param mat_phi_mu_l ... +! ************************************************************************************************** + + SUBROUTINE atomic_basis_at_grid_point(qs_env, bs_env, ri_rs_grid_points, mat_phi_mu_l) + + TYPE(qs_environment_type), POINTER :: qs_env + TYPE(post_scf_bandstructure_type), POINTER :: bs_env + REAL(KIND=dp), ALLOCATABLE, INTENT(INOUT) :: ri_rs_grid_points(:, :) + TYPE(dbcsr_type), INTENT(OUT) :: mat_phi_mu_l + + CHARACTER(LEN=*), PARAMETER :: routineN = 'atomic_basis_at_grid_point' + + INTEGER :: c_size, chunk_size, dimen_ORB, handle, i, i_blk, iatom, ierr, mpi_rank, natom, & + npcol, nprow, num_grid_chunks, num_procs, r_end, r_start, total_grid_npts + INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf + INTEGER, DIMENSION(:), POINTER :: c_blk_sizes, col_dist, col_dist_ks, & + r_blk_sizes, row_dist, row_dist_ks + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: atom_col_buffer + TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set + TYPE(cell_type), POINTER :: cell + TYPE(dbcsr_distribution_type) :: dist + TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist_ks + TYPE(mp_para_env_type), POINTER :: para_env + TYPE(particle_type), DIMENSION(:), POINTER :: particle_set + TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set + + CALL timeset(routineN, handle) + + ! Setup Grid Blocking + ! Right now using 256 + chunk_size = bs_env%ri_rs%chunk_size_dbcsr + + CALL MPI_COMM_RANK(MPI_COMM_WORLD, mpi_rank, ierr) + CALL MPI_COMM_SIZE(MPI_COMM_WORLD, num_procs, ierr) + + ! Extract environment variables + CALL get_qs_env(qs_env, cell=cell, atomic_kind_set=atomic_kind_set, & + qs_kind_set=qs_kind_set, particle_set=particle_set, & + para_env=para_env) + + natom = SIZE(particle_set) + total_grid_npts = SIZE(ri_rs_grid_points, 2) + + ! Map the starting indices of spherical gaussian functions (SGF) for each atom + ALLOCATE (first_sgf(natom + 1)) + CALL get_basis_offsets(particle_set, qs_kind_set, first_sgf, dimen_ORB) + + ! ========================================================================= + ! 1. SETUP DBCSR MATRIX TOPOLOGY + ! ========================================================================= + + ! A. Define Column Block Sizes (1 Block = 1 Atom's full basis set) + ALLOCATE (c_blk_sizes(natom)) + DO iatom = 1, natom + c_blk_sizes(iatom) = first_sgf(iatom + 1) - first_sgf(iatom) + END DO + + ! B. Define Row Block Sizes (Grid chunks of max size 256) + num_grid_chunks = CEILING(REAL(total_grid_npts, KIND=dp)/REAL(chunk_size, KIND=dp)) + ALLOCATE (r_blk_sizes(num_grid_chunks)) + r_blk_sizes = chunk_size + IF (MOD(total_grid_npts, chunk_size) /= 0) THEN + r_blk_sizes(num_grid_chunks) = MOD(total_grid_npts, chunk_size) + END IF + + ! C. Fetch CP2K's Default Process Grid Configuration + CALL get_qs_env(qs_env, dbcsr_dist=dbcsr_dist_ks) + CALL dbcsr_distribution_get(dbcsr_dist_ks, row_dist=row_dist_ks, col_dist=col_dist_ks) + + ! D. Build Custom Mappings using Round-Robin across the 2D process grid + ! (MAXVAL + 1 accounts for 0-based process indexing in DBCSR) + nprow = MAXVAL(row_dist_ks) + 1 + npcol = MAXVAL(col_dist_ks) + 1 + + ALLOCATE (row_dist(num_grid_chunks)) + DO i = 1, num_grid_chunks + row_dist(i) = MOD(i - 1, nprow) + END DO + + ALLOCATE (col_dist(natom)) + DO i = 1, natom + col_dist(i) = MOD(i - 1, npcol) + END DO + + ! E. Create the DBCSR Distribution and Initialize the Matrix + CALL dbcsr_distribution_new(dist, template=dbcsr_dist_ks, & + row_dist=row_dist, col_dist=col_dist) + + CALL dbcsr_create(mat_phi_mu_l, name="phi_val_sparse", dist=dist, & + matrix_type=dbcsr_type_no_symmetry, & + row_blk_size=r_blk_sizes, col_blk_size=c_blk_sizes) + + ! ========================================================================= + ! 2. STREAM DATA DIRECTLY INTO SPARSE MATRIX + ! ========================================================================= + ! Iterate over the atoms assigned to this specific MPI rank + DO iatom = mpi_rank + 1, natom, num_procs + + c_size = c_blk_sizes(iatom) + + ! Allocate a temporary dense buffer just for this specific atom + ALLOCATE (atom_col_buffer(total_grid_npts, c_size)) + atom_col_buffer = 0.0_dp + + ! Evaluate the basis functions on the grid + CALL fill_phi_for_atom(atom_col_buffer, ri_rs_grid_points, total_grid_npts, & + iatom, particle_set, qs_kind_set, cell) + + ! Slice the dense column into chunks and insert into DBCSR + DO i_blk = 1, num_grid_chunks + r_start = (i_blk - 1)*chunk_size + 1 + r_end = MIN(i_blk*chunk_size, total_grid_npts) + + ! Apply dynamic sparsity filtering: Only store blocks with physical significance + IF (MAXVAL(ABS(atom_col_buffer(r_start:r_end, 1:c_size))) > bs_env%eps_filter) THEN + CALL dbcsr_put_block(mat_phi_mu_l, row=i_blk, col=iatom, & + block=atom_col_buffer(r_start:r_end, 1:c_size)) + END IF + END DO + + DEALLOCATE (atom_col_buffer) + + END DO + + ! Finalize triggers internal MPI communication to route blocks to their correct 2D process owners + CALL dbcsr_finalize(mat_phi_mu_l) + + ! ------------------------------------------------------------------------- + ! CLEANUP + ! ------------------------------------------------------------------------- + DEALLOCATE (first_sgf, r_blk_sizes, c_blk_sizes, row_dist, col_dist) + CALL dbcsr_distribution_release(dist) + + CALL timestop(handle) + + END SUBROUTINE atomic_basis_at_grid_point + +! ************************************************************************************************** +!> \brief Compute value of all basis function for single atom across all grid points +!> \param phi_val ... +!> \param ri_rs_grid ... +!> \param npts ... +!> \param iatom ... +!> \param particle_set ... +!> \param qs_kind_set ... +!> \param cell ... +! ************************************************************************************************** + + SUBROUTINE fill_phi_for_atom(phi_val, ri_rs_grid, npts, iatom, & + particle_set, qs_kind_set, cell) + + REAL(KIND=dp), INTENT(INOUT) :: phi_val(:, :) + INTEGER, INTENT(IN) :: npts + REAL(KIND=dp), INTENT(IN) :: ri_rs_grid(3, npts) + INTEGER, INTENT(IN) :: iatom + TYPE(particle_type), DIMENSION(:), POINTER :: particle_set + TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set + TYPE(cell_type), POINTER :: cell + + INTEGER :: first_sgf, i_pt, ico, iend_co, ikind, & + ipgf, iset, isgf, ishell, istart_co, & + l, last_sgf, lx, ly, lz, n_cart_total, & + row_idx + REAL(KIND=dp) :: alpha, dist_vec(3), exp_val, poly, r2, & + r_atom(3), weight + TYPE(gto_basis_set_type), POINTER :: orb_basis_set + + ! Get Atom Info + ikind = particle_set(iatom)%atomic_kind%kind_number + CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, basis_type="ORB") + IF (.NOT. ASSOCIATED(orb_basis_set)) RETURN + + r_atom = particle_set(iatom)%r + + !$OMP PARALLEL DO DEFAULT(NONE) & + !$OMP SHARED(phi_val, ri_rs_grid, npts, orb_basis_set, r_atom, cell, ncoset, indco) & + !$OMP PRIVATE(i_pt, dist_vec, r2, iset, n_cart_total, ishell, l, istart_co, iend_co, & + !$OMP first_sgf, last_sgf, ipgf, alpha, exp_val, isgf, ico, row_idx, weight, & + !$OMP lx, ly, lz, poly) & + !$OMP SCHEDULE(STATIC) + DO i_pt = 1, npts + dist_vec = pbc(ri_rs_grid(:, i_pt) - r_atom, cell) + r2 = DOT_PRODUCT(dist_vec, dist_vec) + + DO iset = 1, orb_basis_set%nset + n_cart_total = ncoset(orb_basis_set%lmax(iset)) + + DO ishell = 1, orb_basis_set%nshell(iset) + l = orb_basis_set%l(ishell, iset) + istart_co = ncoset(l - 1) + 1 + iend_co = ncoset(l) + + first_sgf = orb_basis_set%first_sgf(ishell, iset) + last_sgf = orb_basis_set%last_sgf(ishell, iset) + + DO ipgf = 1, orb_basis_set%npgf(iset) + alpha = orb_basis_set%zet(ipgf, iset) + exp_val = EXP(-alpha*r2) + + DO isgf = first_sgf, last_sgf + DO ico = istart_co, iend_co + row_idx = (ipgf - 1)*n_cart_total + ico + weight = orb_basis_set%sphi(row_idx, isgf) + lx = indco(1, ico) + ly = indco(2, ico) + lz = indco(3, ico) + poly = (dist_vec(1)**lx)*(dist_vec(2)**ly)*(dist_vec(3)**lz) + + phi_val(i_pt, isgf) = phi_val(i_pt, isgf) + (weight*poly*exp_val) + + END DO + END DO + END DO + END DO + END DO + END DO + !$OMP END PARALLEL DO + + END SUBROUTINE fill_phi_for_atom + +! ************************************************************************************************** +!> \brief Helper for OMP threads to fill phi_val column values +!> \param particle_set ... +!> \param qs_kind_set ... +!> \param first_sgf ... +!> \param total_sgf ... +! ************************************************************************************************** + + SUBROUTINE get_basis_offsets(particle_set, qs_kind_set, first_sgf, total_sgf) + + TYPE(particle_type), DIMENSION(:), POINTER :: particle_set + TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set + INTEGER, INTENT(OUT) :: first_sgf(:), total_sgf + + CHARACTER(LEN=*), PARAMETER :: routineN = 'get_basis_offsets' + + INTEGER :: handle, iatom, ikind, nsgf + + CALL timeset(routineN, handle) + + total_sgf = 0 + DO iatom = 1, SIZE(particle_set) + first_sgf(iatom) = total_sgf + 1 + ikind = particle_set(iatom)%atomic_kind%kind_number + CALL get_qs_kind(qs_kind_set(ikind), nsgf=nsgf, basis_type="ORB") + total_sgf = total_sgf + nsgf + END DO + first_sgf(SIZE(particle_set) + 1) = total_sgf + 1 + + CALL timestop(handle) + + END SUBROUTINE get_basis_offsets + +! ************************************************************************************************** +!> \brief Compute RI-RS Coefficients (Z_lP) +!> \param qs_env ... +!> \param bs_env ... +!> \param ri_rs_grid_points ... +!> \param mat_phi_mu_l ... +!> \param mat_Z_lP ... +! ************************************************************************************************** + + SUBROUTINE compute_coeff_Z_lP(qs_env, bs_env, ri_rs_grid_points, mat_phi_mu_l, mat_Z_lP) + + ! Arguments + TYPE(qs_environment_type), POINTER :: qs_env + TYPE(post_scf_bandstructure_type), POINTER :: bs_env + REAL(KIND=dp), ALLOCATABLE, INTENT(INOUT) :: ri_rs_grid_points(:, :) + TYPE(dbcsr_type), INTENT(INOUT) :: mat_phi_mu_l + TYPE(dbcsr_type), INTENT(OUT) :: mat_Z_lP + + CHARACTER(LEN=*), PARAMETER :: key = 'PROPERTIES%BANDSTRUCTURE%GW%PRINT%RESTART', & + routineN = 'compute_coeff_Z_lP' + + INTEGER :: atom_P, chunk_size, col, current_chunk_size, global_i, global_j, group_handle, & + handle, i, i_blk, ierr, info, istart_ao, j, j_ri, l, loc_idx, max_ao_size, max_loc_ri, & + mpi_rank, n_ao_total, n_grid_total, n_loc_ri, n_local_grid, natom, num_grid_chunks, & + num_procs, r_end, r_start, row + INTEGER, ALLOCATABLE, DIMENSION(:) :: local_grid_idx, map_global_to_local, & + row_offset + INTEGER, DIMENSION(:), POINTER :: col_dist_phi, col_dist_ri, r_blk_sizes, & + ri_blk_sizes, row_dist_grid + REAL(KIND=dp) :: cutoff_ri, dist, t1 + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: d_vec_local + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: D_local, d_lp_local, int_2d_local, & + phi_global, phi_local, rho_pair_local, & + Z_blk, Z_global_temp + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: int_3c_local + REAL(KIND=dp), DIMENSION(3) :: pos_P + REAL(KIND=dp), DIMENSION(:, :), POINTER :: block_ptr + TYPE(cp_logger_type), POINTER :: logger + TYPE(dbcsr_distribution_type) :: dist_phi, dist_Z + TYPE(dbcsr_iterator_type) :: iter + TYPE(mp_para_env_type), POINTER :: para_env + TYPE(particle_type), DIMENSION(:), POINTER :: particle_set + TYPE(section_vals_type), POINTER :: input + + CALL timeset(routineN, handle) + + ! Restrict integration domain to a localized sphere around the atom + cutoff_ri = bs_env%ri_rs%cutoff_radius_ri_rs + + t1 = m_walltime() + + CALL MPI_COMM_RANK(MPI_COMM_WORLD, mpi_rank, ierr) + CALL MPI_COMM_SIZE(MPI_COMM_WORLD, num_procs, ierr) + + CALL get_qs_env(qs_env, para_env=para_env, particle_set=particle_set, input=input) + + natom = SIZE(bs_env%i_RI_start_from_atom) + n_ao_total = bs_env%i_ao_end_from_atom(natom) + n_grid_total = SIZE(ri_rs_grid_points, 2) + + ! ========================================================================= + ! 1. SETUP DBCSR TOPOLOGY & EXACT OFFSETS + ! ========================================================================= + CALL dbcsr_get_info(mat_phi_mu_l, row_blk_size=r_blk_sizes, distribution=dist_phi) + CALL dbcsr_distribution_get(dist_phi, row_dist=row_dist_grid, col_dist=col_dist_phi, group=group_handle) + + chunk_size = r_blk_sizes(1) + num_grid_chunks = SIZE(r_blk_sizes) + + ALLOCATE (row_offset(num_grid_chunks)) + row_offset(1) = 0 + DO i_blk = 2, num_grid_chunks + row_offset(i_blk) = row_offset(i_blk - 1) + r_blk_sizes(i_blk - 1) + END DO + + ALLOCATE (ri_blk_sizes(natom), col_dist_ri(natom)) + DO atom_P = 1, natom + ri_blk_sizes(atom_P) = bs_env%i_RI_end_from_atom(atom_P) - bs_env%i_RI_start_from_atom(atom_P) + 1 + col_dist_ri(atom_P) = MOD(atom_P - 1, MAXVAL(col_dist_phi) + 1) + END DO + + CALL dbcsr_distribution_new(dist_Z, template=dist_phi, row_dist=row_dist_grid, col_dist=col_dist_ri) + + IF (bs_env%ri_rs%Z_lP_exists) THEN + CALL dbcsr_binary_read(filepath=TRIM(bs_env%prefix)//"Z_lP.matrix", & + distribution=dist_Z, & + matrix_new=mat_Z_lP) + IF (bs_env%unit_nr > 0) THEN + WRITE (bs_env%unit_nr, '(T2,A,T57,A,F7.1,A)') & + 'Read Z_lP from file ', ' Execution time', m_walltime() - t1, ' s' + WRITE (bs_env%unit_nr, '(A)') ' ' + END IF + ELSE + + CALL dbcsr_create(mat_Z_lP, name="mat_Z_lP", dist=dist_Z, & + matrix_type=dbcsr_type_no_symmetry, & + row_blk_size=r_blk_sizes, col_blk_size=ri_blk_sizes) + + max_ao_size = 0 + DO j = 1, SIZE(bs_env%i_ao_start_from_atom) + max_ao_size = MAX(max_ao_size, bs_env%i_ao_end_from_atom(j) - bs_env%i_ao_start_from_atom(j) + 1) + END DO + max_loc_ri = MAXVAL(ri_blk_sizes) + + ! Global mapping array: 4 bytes * N_grid_total (~4MB per million grid points) + ALLOCATE (map_global_to_local(n_grid_total)) + + ! ========================================================================= + ! 2. PRE-COMPUTE: EXTRACT FULL DBCSR TO DENSE GLOBAL ARRAY + ! ========================================================================= + ALLOCATE (phi_global(n_grid_total, n_ao_total)) + phi_global = 0.0_dp + + CALL dbcsr_iterator_start(iter, mat_phi_mu_l) + DO WHILE (dbcsr_iterator_blocks_left(iter)) + CALL dbcsr_iterator_next_block(iter, row, col, block_ptr) + + IF (col < 1 .OR. col > natom) CYCLE + istart_ao = bs_env%i_ao_start_from_atom(col) + + DO j = 1, SIZE(block_ptr, 2) + global_j = istart_ao + j - 1 + IF (global_j < 1 .OR. global_j > n_ao_total) CYCLE + + DO i = 1, SIZE(block_ptr, 1) + global_i = row_offset(row) + i + IF (global_i < 1 .OR. global_i > n_grid_total) CYCLE + + ! Insert directly into the global dense array + phi_global(global_i, global_j) = block_ptr(i, j) + END DO + END DO + END DO + CALL dbcsr_iterator_stop(iter) + + CALL para_env%sum(phi_global) + + ! ========================================================================= + ! 3. MPI LOOP OVER ATOMS (Fully independent, no MPI barriers inside) + ! This distributes the N_atoms among the available MPI processors. + ! ========================================================================= + DO atom_P = mpi_rank + 1, natom, num_procs + + n_loc_ri = ri_blk_sizes(atom_P) + pos_P(:) = particle_set(atom_P)%r(:) + + ! --------------------------------------------------------------------- + ! A. Determine Local Grid Domain based on cutoff_ri + ! --------------------------------------------------------------------- + n_local_grid = 0 + DO l = 1, n_grid_total + dist = SQRT(SUM((ri_rs_grid_points(1:3, l) - pos_P(1:3))**2)) + IF (dist <= cutoff_ri) n_local_grid = n_local_grid + 1 + END DO + + ALLOCATE (local_grid_idx(n_local_grid)) + map_global_to_local = 0 + + n_local_grid = 0 + DO l = 1, n_grid_total + dist = SQRT(SUM((ri_rs_grid_points(1:3, l) - pos_P(1:3))**2)) + IF (dist <= cutoff_ri) THEN + n_local_grid = n_local_grid + 1 + local_grid_idx(n_local_grid) = l + map_global_to_local(l) = n_local_grid + END IF + END DO + + ! --------------------------------------------------------------------- + ! B. Smart Fetch of Local Phi (MPI-Safe & Bounds-Checked) + ! --------------------------------------------------------------------- + ALLOCATE (phi_local(n_local_grid, n_ao_total)) + + !$OMP PARALLEL DO PRIVATE(global_j, loc_idx, global_i) SCHEDULE(STATIC) + DO global_j = 1, n_ao_total + DO loc_idx = 1, n_local_grid + global_i = local_grid_idx(loc_idx) + phi_local(loc_idx, global_j) = phi_global(global_i, global_j) + END DO + END DO + !$OMP END PARALLEL DO + + ! --------------------------------------------------------------------- + ! C. Build and Balance Local LHS Matrix (D_local) + ! --------------------------------------------------------------------- + ALLOCATE (D_local(n_local_grid, n_local_grid), d_vec_local(n_local_grid)) + D_local = 0.0_dp + + CALL dsyrk("L", "N", n_local_grid, n_ao_total, 1.0_dp, phi_local, n_local_grid, 0.0_dp, D_local, n_local_grid) + + !$OMP PARALLEL DO PRIVATE(i) SCHEDULE(STATIC) + DO i = 1, n_local_grid + D_local(i, i) = D_local(i, i)**2 + d_vec_local(i) = 1.0_dp/SQRT(MAX(D_local(i, i), 1.0E-16_dp)) + D_local(i, i) = (D_local(i, i)*d_vec_local(i)**2) + bs_env%ri_rs%tikhonov + END DO + !$OMP END PARALLEL DO + + !$OMP PARALLEL DO PRIVATE(j, i) SCHEDULE(DYNAMIC) + DO j = 1, n_local_grid + DO i = j + 1, n_local_grid + D_local(i, j) = D_local(i, j)**2 + D_local(i, j) = D_local(i, j)*d_vec_local(i)*d_vec_local(j) + D_local(j, i) = D_local(i, j) + END DO + END DO + !$OMP END PARALLEL DO + + ! --------------------------------------------------------------------- + ! D. Build Local RHS Matrix (d_lp_local) + ! --------------------------------------------------------------------- + ALLOCATE (d_lp_local(n_local_grid, n_loc_ri)) + ALLOCATE (rho_pair_local(n_local_grid, max_ao_size*max_ao_size)) + ALLOCATE (int_3c_local(max_ao_size, max_ao_size, n_loc_ri)) + ALLOCATE (int_2d_local(max_ao_size*max_ao_size, n_loc_ri)) + + d_lp_local = 0.0_dp + + CALL compute_d_lp(qs_env, bs_env, phi_local, d_lp_local, n_local_grid, & + n_loc_ri, atom_P, rho_pair_local, int_3c_local, int_2d_local, max_ao_size) + + !$OMP PARALLEL DO PRIVATE(j_ri, i) SCHEDULE(STATIC) + DO j_ri = 1, n_loc_ri + DO i = 1, n_local_grid + d_lp_local(i, j_ri) = d_lp_local(i, j_ri)*d_vec_local(i) + END DO + END DO + !$OMP END PARALLEL DO + + ! --------------------------------------------------------------------- + ! E. Fast Local LAPACK Solve + ! --------------------------------------------------------------------- + + CALL dpotrf('L', n_local_grid, D_local, n_local_grid, info) + + CALL dpotrs('L', n_local_grid, n_loc_ri, D_local, n_local_grid, d_lp_local, n_local_grid, info) + + !$OMP PARALLEL DO PRIVATE(j_ri, i) SCHEDULE(STATIC) + DO j_ri = 1, n_loc_ri + DO i = 1, n_local_grid + d_lp_local(i, j_ri) = d_lp_local(i, j_ri)*d_vec_local(i) + END DO + END DO + !$OMP END PARALLEL DO + + ! --------------------------------------------------------------------- + ! F. Scatter Local Solution Back to Global DBCSR Matrix + ! --------------------------------------------------------------------- + ALLOCATE (Z_global_temp(n_grid_total, n_loc_ri)) + Z_global_temp = 0.0_dp + + !$OMP PARALLEL DO PRIVATE(loc_idx, global_i) SCHEDULE(STATIC) + DO loc_idx = 1, n_local_grid + global_i = local_grid_idx(loc_idx) + Z_global_temp(global_i, 1:n_loc_ri) = d_lp_local(loc_idx, 1:n_loc_ri) + END DO + !$OMP END PARALLEL DO + + ALLOCATE (Z_blk(MAXVAL(r_blk_sizes), n_loc_ri)) + + DO i_blk = 1, num_grid_chunks + r_start = row_offset(i_blk) + 1 + r_end = row_offset(i_blk) + r_blk_sizes(i_blk) + current_chunk_size = r_blk_sizes(i_blk) + + Z_blk = 0.0_dp + Z_blk(1:current_chunk_size, 1:n_loc_ri) = Z_global_temp(r_start:r_end, 1:n_loc_ri) + + IF (MAXVAL(ABS(Z_blk(1:current_chunk_size, 1:n_loc_ri))) > bs_env%eps_filter) THEN + CALL dbcsr_put_block(mat_Z_lP, row=i_blk, col=atom_P, & + block=Z_blk(1:current_chunk_size, 1:n_loc_ri)) + END IF + END DO + + DEALLOCATE (Z_global_temp, Z_blk) + DEALLOCATE (D_local, d_vec_local, d_lp_local) + DEALLOCATE (rho_pair_local, int_3c_local, int_2d_local) + + DEALLOCATE (local_grid_idx, phi_local) + + END DO + + ! Clean up the massive global array once the loop finishes + DEALLOCATE (phi_global) + + CALL dbcsr_finalize(mat_Z_lP) + + IF (bs_env%unit_nr > 0) THEN + WRITE (bs_env%unit_nr, '(T2,A,T57,A,F7.1,A)') & + 'Computed Z_lP ', ' Execution time', m_walltime() - t1, ' s' + WRITE (bs_env%unit_nr, '(A)') ' ' + END IF + + logger => cp_get_default_logger() + + IF (BTEST(cp_print_key_should_output(logger%iter_info, input, key), cp_p_file)) THEN + CALL dbcsr_binary_write(matrix=mat_Z_lP, filepath=TRIM(bs_env%prefix)//"Z_lP.matrix") + END IF + + DEALLOCATE (map_global_to_local) + + END IF + + DEALLOCATE (row_offset, ri_blk_sizes, col_dist_ri) + CALL dbcsr_distribution_release(dist_Z) + + DEALLOCATE (ri_rs_grid_points) + + CALL timestop(handle) + + END SUBROUTINE compute_coeff_Z_lP + +! ************************************************************************************************** +!> \brief Computes the dense localized Right-Hand Side (RHS) matrix d_lp +!> \param qs_env ... +!> \param bs_env ... +!> \param phi_val ... +!> \param d_lp ... +!> \param n_grid_total ... +!> \param n_loc_ri ... +!> \param atom_P ... +!> \param rho_pair ... +!> \param int_3c ... +!> \param int_2d ... +!> \param max_ao_size ... +! ************************************************************************************************** + + SUBROUTINE compute_d_lp(qs_env, bs_env, phi_val, d_lp, n_grid_total, n_loc_ri, atom_P, & + rho_pair, int_3c, int_2d, max_ao_size) + + TYPE(qs_environment_type), POINTER :: qs_env + TYPE(post_scf_bandstructure_type), POINTER :: bs_env + REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: phi_val + REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: d_lp + INTEGER, INTENT(IN) :: n_grid_total, n_loc_ri, atom_P + REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: rho_pair + REAL(KIND=dp), DIMENSION(:, :, :), INTENT(INOUT) :: int_3c + REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: int_2d + INTEGER, INTENT(IN) :: max_ao_size + + CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_d_lp' + + INTEGER :: atom_j, atom_k, handle, j, jk_idx, & + jsize, jstart, k, ksize, kstart, l, ri + + CALL timeset(routineN, handle) + + DO atom_j = 1, SIZE(bs_env%i_ao_start_from_atom) + jstart = bs_env%i_ao_start_from_atom(atom_j) + jsize = bs_env%i_ao_end_from_atom(atom_j) - jstart + 1 + + DO atom_k = 1, SIZE(bs_env%i_ao_start_from_atom) + kstart = bs_env%i_ao_start_from_atom(atom_k) + ksize = bs_env%i_ao_end_from_atom(atom_k) - kstart + 1 + + int_3c(1:jsize, 1:ksize, 1:n_loc_ri) = 0.0_dp + + ! Compute B_{μν,P} = (μν|P) + CALL build_3c_integral_block(int_3c(1:jsize, 1:ksize, 1:n_loc_ri), & + qs_env, bs_env%ri_metric, & + basis_j=bs_env%basis_set_AO, & + basis_k=bs_env%basis_set_AO, & + basis_i=bs_env%basis_set_RI, & + atom_k=atom_k, atom_j=atom_j, atom_i=atom_P) + + ! Build Pair Density: ρ(l, μν) = Φ_μ(r_l) \times Φ_ν(r_l) + !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(k, j, l, jk_idx) COLLAPSE(2) + DO k = 1, ksize + DO j = 1, jsize + jk_idx = (k - 1)*jsize + j + DO l = 1, n_grid_total + rho_pair(l, jk_idx) = phi_val(l, jstart + j - 1)*phi_val(l, kstart + k - 1) + END DO + END DO + END DO + !$OMP END PARALLEL DO + + ! Flatten 3D B_{μν, P} tensor to 2D B_{(μν), P} matrix for BLAS + !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(ri, k, j, jk_idx) COLLAPSE(2) + DO ri = 1, n_loc_ri + DO k = 1, ksize + DO j = 1, jsize + jk_idx = (k - 1)*jsize + j + int_2d(jk_idx, ri) = int_3c(j, k, ri) + END DO + END DO + END DO + !$OMP END PARALLEL DO + + ! Perform Contraction: d_{l, P} += ρ(l, μν) \times B_{(μν), P} + CALL dgemm("N", "N", n_grid_total, n_loc_ri, jsize*ksize, & + 1.0_dp, rho_pair, n_grid_total, & + int_2d, max_ao_size*max_ao_size, & + 1.0_dp, d_lp(1, 1), n_grid_total) + END DO + END DO + + CALL timestop(handle) + + END SUBROUTINE compute_d_lp + +! ************************************************************************************************** +!> \brief Computes the χ(iτ, k=0) matrix +!> \param bs_env ... +!> \param mat_chi_Gamma_tau ... +!> \param mat_phi_mu_l ... +!> \param mat_Z_lP ... +! ************************************************************************************************** + + SUBROUTINE get_mat_chi_Gamma_tau(bs_env, mat_chi_Gamma_tau, mat_phi_mu_l, mat_Z_lP) + + TYPE(post_scf_bandstructure_type), POINTER :: bs_env + TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_Gamma_tau + TYPE(dbcsr_type), INTENT(INOUT) :: mat_phi_mu_l, mat_Z_lP + + CHARACTER(LEN=*), PARAMETER :: routineN = 'get_mat_chi_Gamma_tau' + + INTEGER :: handle, i, i_t, ispin, npcol + INTEGER, DIMENSION(:), POINTER :: blk_ao, blk_grid, dist_col_ao, & + dist_col_grid, dist_row_grid + REAL(KIND=dp) :: t1, tau + TYPE(dbcsr_distribution_type) :: dist_grid_grid, dist_phi + TYPE(dbcsr_type) :: matrix_chi_grid, matrix_chi_grid_spin, & + matrix_G_occ_grid, matrix_G_vir_grid + + CALL timeset(routineN, handle) + + ! ========================================================================= + ! 1. SETUP CORE TOPOLOGIES + ! ========================================================================= + CALL dbcsr_get_info(mat_phi_mu_l, distribution=dist_phi, row_blk_size=blk_grid, col_blk_size=blk_ao) + CALL dbcsr_distribution_get(dist_phi, row_dist=dist_row_grid, col_dist=dist_col_ao) + + ! Determine number of MPI process columns + npcol = MAXVAL(dist_col_ao) + 1 + + ! Build a perfectly safe column distribution for the Grid dimension + ALLOCATE (dist_col_grid(SIZE(blk_grid))) + DO i = 1, SIZE(blk_grid) + dist_col_grid(i) = MOD(i - 1, npcol) + END DO + + CALL dbcsr_distribution_new(dist_grid_grid, template=dist_phi, & + row_dist=dist_row_grid, col_dist=dist_col_grid) + + CALL dbcsr_create(matrix_G_occ_grid, "G_occ_grid", dist_grid_grid, dbcsr_type_no_symmetry, blk_grid, blk_grid) + CALL dbcsr_create(matrix_G_vir_grid, "G_vir_grid", dist_grid_grid, dbcsr_type_no_symmetry, blk_grid, blk_grid) + CALL dbcsr_create(matrix_chi_grid, "chi_grid", dist_grid_grid, dbcsr_type_no_symmetry, blk_grid, blk_grid) + CALL dbcsr_create(matrix_chi_grid_spin, "chi_grid_spin", dist_grid_grid, dbcsr_type_no_symmetry, blk_grid, blk_grid) + + ! ========================================================================= + ! 2. MAIN IMAGINARY TIME LOOP + ! ========================================================================= + DO i_t = 1, bs_env%num_time_freq_points + t1 = m_walltime() + + tau = bs_env%imag_time_points(i_t) + CALL dbcsr_set(matrix_chi_grid, 0.0_dp) + + ! ---------------------------------------------------------------------- + ! A. SPIN LOOP (Allocations safely encapsulated in wrappers) + ! ---------------------------------------------------------------------- + DO ispin = 1, bs_env%n_spin + + ! G^occ_µλ(i|τ|,k=0) = sum_n^occ C_µn(k=0) e^(-|(ϵ_nk=0-ϵ_F)τ|) C_λn(k=0) + ! G^occ_ll'(i|τ|,k=0) = sum_µν Φ_µ(r_l) G^occ_µν Φ_ν(r_l') + CALL build_G_grid(bs_env, tau, ispin, .TRUE., .FALSE., mat_phi_mu_l, & + matrix_G_occ_grid, bs_env%eps_filter) + + ! G^vir_µλ(i|τ|,k=0) = sum_n^vir C_µn(k=0) e^(-|(ϵ_nk=0-ϵ_F)τ|) C_λn(k=0) + ! G^vir_ll'(i|τ|,k=0) = sum_µν Φ_µ(r_l) G^vir_µν Φ_ν(r_l') + CALL build_G_grid(bs_env, tau, ispin, .FALSE., .TRUE., mat_phi_mu_l, & + matrix_G_vir_grid, bs_env%eps_filter) + + ! ------------------------------------------------------------------- + ! B. ELEMENT-WISE HADAMARD PRODUCT + ! ------------------------------------------------------------------- + ! χ_ll'(iτ,k=0) = G^occ_ll'(i|τ|,k=0) * G^vir_ll'(i|τ|,k=0) + CALL hadamard_product(matrix_G_occ_grid, matrix_G_vir_grid, matrix_chi_grid_spin, bs_env%spin_degeneracy) + + ! Accumulate spin contributions + CALL dbcsr_add(matrix_chi_grid, matrix_chi_grid_spin, 1.0_dp, 1.0_dp) + + END DO ! ispin + + ! ---------------------------------------------------------------------- + ! C. TRANSFORM TO AUXILIARY BASIS & EXPORT DIRECTLY + ! χ_aux = Z^T * χ_grid * Z + ! χ_PQ(iτ,k=0) = sum_ll' Z_lP χ_ll'(iτ,k=0) Z_l'Q + ! Result is dumped directly into the final array mat_chi_Gamma_tau! + ! ---------------------------------------------------------------------- + CALL contract_A_B_A("T", "N", mat_Z_lP, matrix_chi_grid, & + mat_chi_Gamma_tau(i_t)%matrix, bs_env%eps_filter) + + IF (bs_env%unit_nr > 0) THEN + WRITE (bs_env%unit_nr, '(T2,A,I13,A,I3,A,F7.1,A)') & + 'Computed χ(iτ,k=0) for time point', i_t, ' /', bs_env%num_time_freq_points, & + ', Execution time', m_walltime() - t1, ' s' + END IF + + END DO ! i_t + + ! ========================================================================= + ! 3. FINAL CLEANUP + ! ========================================================================= + CALL dbcsr_release(matrix_G_occ_grid) + CALL dbcsr_release(matrix_G_vir_grid) + CALL dbcsr_release(matrix_chi_grid) + CALL dbcsr_release(matrix_chi_grid_spin) + CALL dbcsr_distribution_release(dist_grid_grid) + DEALLOCATE (dist_col_grid) + + IF (bs_env%unit_nr > 0) WRITE (bs_env%unit_nr, '(A)') ' ' + + CALL timestop(handle) + + END SUBROUTINE get_mat_chi_Gamma_tau + +! ************************************************************************************************** +!> \brief Computes Green's Function in grid basis +!> \param bs_env ... +!> \param tau ... +!> \param ispin ... +!> \param occ ... +!> \param vir ... +!> \param mat_phi_mu_l ... +!> \param matrix_G_grid ... +!> \param eps_filter ... +! ************************************************************************************************** + + SUBROUTINE build_G_grid(bs_env, tau, ispin, occ, vir, mat_phi_mu_l, matrix_G_grid, eps_filter) + + TYPE(post_scf_bandstructure_type), POINTER :: bs_env + REAL(KIND=dp), INTENT(IN) :: tau + INTEGER, INTENT(IN) :: ispin + LOGICAL, INTENT(IN) :: occ, vir + TYPE(dbcsr_type), INTENT(INOUT) :: mat_phi_mu_l, matrix_G_grid + REAL(KIND=dp), INTENT(IN) :: eps_filter + + CHARACTER(LEN=*), PARAMETER :: routineN = 'build_G_grid' + + INTEGER :: handle + INTEGER, DIMENSION(:), POINTER :: blk_ao, dist_row_ao + TYPE(cp_fm_type), POINTER :: fm_G + TYPE(dbcsr_distribution_type) :: dist_ao_ao + TYPE(dbcsr_type) :: matrix_G_ao + + CALL timeset(routineN, handle) + + ! 1. Select the correct FM matrix based on occ/vir flags + IF (occ) THEN + fm_G => bs_env%fm_Gocc + ELSE + fm_G => bs_env%fm_Gvir + END IF + + ! 2. Compute Dense FM Green's Function + ! G^occ/vir_µλ(i|τ|,k=0) = sum_G^occ/vir_µλn^occ/vir C_µn(k=0) e^(-|(ϵ_nk=0-ϵ_F)τ|) C_λn(k=0) + CALL G_occ_vir(bs_env, tau, fm_G, ispin, occ=occ, vir=vir) + + ! 3. Setup AO DBCSR Topology and Create Matrix dynamically + CALL setup_square_topology(mat_phi_mu_l, 'COL', dist_ao_ao, blk_ao, dist_row_ao) + + CALL dbcsr_create(matrix_G_ao, name="G_ao", dist=dist_ao_ao, & + matrix_type=dbcsr_type_no_symmetry, & + row_blk_size=blk_ao, col_blk_size=blk_ao) + + ! 4. Convert FM to Sparse DBCSR + CALL copy_fm_to_dbcsr(fm_G, matrix_G_ao, keep_sparsity=.FALSE.) + + ! 5. Transform to Grid Basis: G_grid = phi * G_ao * phi^T + ! G^occ/vir_ll'(i|τ|,k=0) = sum_µν Φ_µ(r_l) G^occ/vir_µν Φ_ν(r_l') + CALL contract_A_B_A("N", "T", mat_phi_mu_l, matrix_G_ao, matrix_G_grid, eps_filter) + + ! 6. Release AO matrix and topology + CALL release_dbcsr_topology_and_matrices(dist=dist_ao_ao, mapped_dist=dist_row_ao, m1=matrix_G_ao) + + CALL timestop(handle) + + END SUBROUTINE build_G_grid + +! ************************************************************************************************** +!> \brief Generalized routine to compute OUT = A * B * A^T OR OUT = A^T * B * A using DBCSR +!> \param transA_left ... +!> \param transA_right ... +!> \param matrix_A ... +!> \param matrix_B ... +!> \param matrix_out ... +!> \param eps_filter ... +! ************************************************************************************************** + + SUBROUTINE contract_A_B_A(transA_left, transA_right, matrix_A, matrix_B, matrix_out, eps_filter) + + CHARACTER(LEN=1), INTENT(IN) :: transA_left, transA_right + TYPE(dbcsr_type), INTENT(INOUT) :: matrix_A, matrix_B, matrix_out + REAL(KIND=dp), INTENT(IN) :: eps_filter + + CHARACTER(LEN=*), PARAMETER :: routineN = 'contract_A_B_A' + + INTEGER :: handle + TYPE(dbcsr_type) :: matrix_tmp + + CALL timeset(routineN, handle) + + CALL dbcsr_create(matrix_tmp, template=matrix_A) + + IF (transA_left == "N" .AND. transA_right == "T") THEN + ! Path 1: Out = A * B * A^T + CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_A, matrix_B, & + 0.0_dp, matrix_tmp, filter_eps=eps_filter) + CALL dbcsr_multiply("N", "T", 1.0_dp, matrix_tmp, matrix_A, & + 0.0_dp, matrix_out, filter_eps=eps_filter) + + ELSE IF (transA_left == "T" .AND. transA_right == "N") THEN + ! Path 2: Out = A^T * B * A + CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_B, matrix_A, & + 0.0_dp, matrix_tmp, filter_eps=eps_filter) + CALL dbcsr_multiply("T", "N", 1.0_dp, matrix_A, matrix_tmp, & + 0.0_dp, matrix_out, filter_eps=eps_filter) + ELSE + CPABORT("Unsupported transposition pair in contract_A_B_A") + END IF + + CALL dbcsr_release(matrix_tmp) + + CALL timestop(handle) + + END SUBROUTINE contract_A_B_A + +! ************************************************************************************************** +!> \brief Computes C = A ◦ B (Element-wise Hadamard product) for sparse DBCSR matrices. +!> \param matrix_A ... +!> \param matrix_B ... +!> \param matrix_C ... +!> \param fac (Scaling factor applied to the product) +! ************************************************************************************************** + + SUBROUTINE hadamard_product(matrix_A, matrix_B, matrix_C, fac) + + TYPE(dbcsr_type), INTENT(INOUT) :: matrix_A, matrix_B, matrix_C + REAL(KIND=dp), INTENT(IN) :: fac + + CHARACTER(LEN=*), PARAMETER :: routineN = 'hadamard_product' + + INTEGER :: col, handle, row + LOGICAL :: found + REAL(KIND=dp), DIMENSION(:, :), POINTER :: blk_B, blk_C + TYPE(dbcsr_iterator_type) :: iter + + CALL timeset(routineN, handle) + + CALL dbcsr_copy(matrix_C, matrix_A) + + CALL dbcsr_iterator_start(iter, matrix_C) + DO WHILE (dbcsr_iterator_blocks_left(iter)) + CALL dbcsr_iterator_next_block(iter, row, col, blk_C) + + CALL dbcsr_get_block_p(matrix_B, row, col, blk_B, found) + + IF (found) THEN + blk_C(:, :) = fac*blk_C(:, :)*blk_B(:, :) + ELSE + ! If B is sparse here, the product is zero + blk_C(:, :) = 0.0_dp + END IF + END DO + CALL dbcsr_iterator_stop(iter) + + CALL timestop(handle) + + END SUBROUTINE hadamard_product + +! ************************************************************************************************** +!> \brief Computes the exact exchange part of the GW self-energy +!> \param bs_env ... +!> \param qs_env ... +!> \param mat_phi_mu_l ... +!> \param mat_Z_lP ... +!> \param fm_Sigma_x_Gamma ... +! ************************************************************************************************** + + SUBROUTINE compute_Sigma_x(bs_env, qs_env, mat_phi_mu_l, mat_Z_lP, fm_Sigma_x_Gamma) + + TYPE(post_scf_bandstructure_type), POINTER :: bs_env + TYPE(qs_environment_type), POINTER :: qs_env + TYPE(dbcsr_type), INTENT(INOUT) :: mat_phi_mu_l, mat_Z_lP + TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_Sigma_x_Gamma + + CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_Sigma_x' + + INTEGER :: handle, ispin + INTEGER, DIMENSION(:), POINTER :: blk_aux, blk_grid, dist_col_grid, & + dist_row_aux + REAL(KIND=dp) :: t1 + TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_Vtr_Gamma + TYPE(dbcsr_distribution_type) :: dist_aux_aux, dist_grid_grid + TYPE(dbcsr_type) :: mat_Sigma_x_Gamma, matrix_D_grid, & + matrix_Sigma_x_grid, matrix_V_aux, & + matrix_V_grid + + CALL timeset(routineN, handle) + + t1 = m_walltime() + + ALLOCATE (fm_Sigma_x_Gamma(bs_env%n_spin)) + DO ispin = 1, bs_env%n_spin + CALL cp_fm_create(fm_Sigma_x_Gamma(ispin), bs_env%fm_s_Gamma%matrix_struct) + END DO + + CALL dbcsr_create(mat_Sigma_x_Gamma, template=bs_env%mat_ao_ao%matrix) + + ! ========================================================================= + ! 1. SETUP CORE TOPOLOGIES + ! ========================================================================= + CALL setup_square_topology(mat_phi_mu_l, 'ROW', dist_grid_grid, blk_grid, dist_col_grid) + CALL setup_square_topology(mat_Z_lP, 'COL', dist_aux_aux, blk_aux, dist_row_aux) + + ! ========================================================================= + ! 2. COMPUTE V^tr_ll' + ! ========================================================================= + CALL RI_2c_integral_mat(qs_env, fm_Vtr_Gamma, bs_env%fm_RI_RI, bs_env%n_RI, & + bs_env%trunc_coulomb, do_kpoints=.FALSE.) + + ! M^-1 * V^tr * M^-1 directly modifies fm_Vtr_Gamma(:, 1) + CALL multiply_fm_W_MIC_time_with_Minv_Gamma(bs_env, qs_env, fm_Vtr_Gamma(:, 1)) + + CALL dbcsr_create(matrix_V_aux, "V_aux", dist_aux_aux, dbcsr_type_no_symmetry, blk_aux, blk_aux) + CALL dbcsr_create(matrix_V_grid, "V_grid", dist_grid_grid, dbcsr_type_no_symmetry, blk_grid, blk_grid) + + CALL copy_fm_to_dbcsr(fm_Vtr_Gamma(1, 1), matrix_V_aux, keep_sparsity=.FALSE.) + + ! V^tr_ll' = sum_PQ Z_lP V^trunc_PQ Z_l'Q + CALL contract_A_B_A("N", "T", mat_Z_lP, matrix_V_aux, matrix_V_grid, bs_env%eps_filter) + CALL dbcsr_release(matrix_V_aux) + + ! ========================================================================= + ! 3. SPIN LOOP FOR EXACT EXCHANGE + ! ========================================================================= + DO ispin = 1, bs_env%n_spin + + ! Density matrix on grid is essentially G_occ at tau = 0.0 + ! D_µν = sum_n^occ C_µn(k=0) C_νn(k=0) + ! D_ll' = sum_µν Φ_µ(r_l) D_µν Φ_ν(r_l') + CALL dbcsr_create(matrix_D_grid, "D_grid", dist_grid_grid, dbcsr_type_no_symmetry, blk_grid, blk_grid) + CALL build_G_grid(bs_env, 0.0_dp, ispin, .TRUE., .FALSE., mat_phi_mu_l, matrix_D_grid, bs_env%eps_filter) + + ! Element-wise Hadamard product: Σ^x_grid = D_grid ◦ V_grid + ! Σ^x_ll' = D_ll' * V^tr_ll' + CALL dbcsr_create(matrix_Sigma_x_grid, template=matrix_V_grid) + CALL hadamard_product(matrix_D_grid, matrix_V_grid, matrix_Sigma_x_grid, 1.0_dp) + + CALL dbcsr_release(matrix_D_grid) + + ! Transform back to AO basis: Σ^x_ao = -1.0 * phi^T * Σ^x_grid * phi + ! Σ^x_λσ(k=0) = -sum_ll' Φ_λ(r_l) Σ^x_ll' Φ_σ(r_l') + CALL contract_A_B_A("T", "N", mat_phi_mu_l, matrix_Sigma_x_grid, mat_Sigma_x_Gamma, bs_env%eps_filter) + CALL dbcsr_scale(mat_Sigma_x_Gamma, -1.0_dp) + + CALL dbcsr_release(matrix_Sigma_x_grid) + + ! Data I/O and Export to CP2K Full Matrices + CALL copy_dbcsr_to_fm(mat_Sigma_x_Gamma, fm_Sigma_x_Gamma(ispin)) + + END DO ! ispin + + IF (bs_env%unit_nr > 0) THEN + WRITE (bs_env%unit_nr, '(T2,A,T58,A,F7.1,A)') & + 'Computed Σ^x(k=0),', ' Execution time', m_walltime() - t1, ' s' + WRITE (bs_env%unit_nr, '(A)') ' ' + END IF + + ! ========================================================================= + ! 4. CLEANUP + ! ========================================================================= + CALL release_dbcsr_topology_and_matrices(dist=dist_grid_grid, mapped_dist=dist_col_grid, & + m1=mat_Sigma_x_Gamma, m2=matrix_V_grid) + CALL release_dbcsr_topology_and_matrices(dist=dist_aux_aux, mapped_dist=dist_row_aux) + + CALL cp_fm_release(fm_Vtr_Gamma) + + CALL timestop(handle) + + END SUBROUTINE compute_Sigma_x + +! ************************************************************************************************** +!> \brief Computes the correlation part of the GW self-energy +!> \param bs_env ... +!> \param fm_W_MIC_time ... +!> \param mat_phi_mu_l ... +!> \param mat_Z_lP ... +!> \param fm_Sigma_c_Gamma_time ... +! ************************************************************************************************** + + SUBROUTINE compute_Sigma_c(bs_env, fm_W_MIC_time, mat_phi_mu_l, mat_Z_lP, fm_Sigma_c_Gamma_time) + + TYPE(post_scf_bandstructure_type), POINTER :: bs_env + TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_W_MIC_time + TYPE(dbcsr_type), INTENT(INOUT) :: mat_phi_mu_l, mat_Z_lP + TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_Sigma_c_Gamma_time + + CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_Sigma_c' + + INTEGER :: handle, i_t, ispin + INTEGER, DIMENSION(:), POINTER :: blk_aux, blk_grid, dist_col_grid, & + dist_row_aux + REAL(KIND=dp) :: t1, tau + TYPE(dbcsr_distribution_type) :: dist_aux_aux, dist_grid_grid + TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_Sigma_neg_tau, mat_Sigma_pos_tau + TYPE(dbcsr_type) :: matrix_G_occ_grid, matrix_G_vir_grid, matrix_Sigma_neg_grid, & + matrix_Sigma_pos_grid, matrix_W_aux, matrix_W_grid + + CALL timeset(routineN, handle) + + ! ========================================================================= + ! 1. SETUP CORE TOPOLOGIES AND PRE-ALLOCATE OUTPUT ARRAYS + ! ========================================================================= + CALL setup_square_topology(mat_phi_mu_l, 'ROW', dist_grid_grid, blk_grid, dist_col_grid) + CALL setup_square_topology(mat_Z_lP, 'COL', dist_aux_aux, blk_aux, dist_row_aux) + + ! Pre-allocate local DBCSR matrices to act as targets for final output + NULLIFY (mat_Sigma_neg_tau, mat_Sigma_pos_tau) + ALLOCATE (mat_Sigma_neg_tau(bs_env%num_time_freq_points, bs_env%n_spin)) + ALLOCATE (mat_Sigma_pos_tau(bs_env%num_time_freq_points, bs_env%n_spin)) + + DO i_t = 1, bs_env%num_time_freq_points + DO ispin = 1, bs_env%n_spin + ALLOCATE (mat_Sigma_neg_tau(i_t, ispin)%matrix) + ALLOCATE (mat_Sigma_pos_tau(i_t, ispin)%matrix) + CALL dbcsr_create(mat_Sigma_neg_tau(i_t, ispin)%matrix, template=bs_env%mat_ao_ao%matrix) + CALL dbcsr_create(mat_Sigma_pos_tau(i_t, ispin)%matrix, template=bs_env%mat_ao_ao%matrix) + END DO + END DO + + ! ========================================================================= + ! 2. MAIN IMAGINARY TIME LOOP + ! ========================================================================= + DO i_t = 1, bs_env%num_time_freq_points + tau = bs_env%imag_time_points(i_t) + + ! ------------------------------------------------------------------- + ! Compute W_grid = Z * W_aux * Z^T + ! ------------------------------------------------------------------- + CALL dbcsr_create(matrix_W_aux, "W_aux", dist_aux_aux, dbcsr_type_no_symmetry, blk_aux, blk_aux) + CALL dbcsr_create(matrix_W_grid, "W_grid", dist_grid_grid, dbcsr_type_no_symmetry, blk_grid, blk_grid) + + CALL copy_fm_to_dbcsr(fm_W_MIC_time(i_t), matrix_W_aux, keep_sparsity=.FALSE.) + + ! W^MIC_ll'(iτ,k=0) = sum_PQ Z_lP W^MIC_PQ(iτ) Z_l'Q + CALL contract_A_B_A("N", "T", mat_Z_lP, matrix_W_aux, matrix_W_grid, bs_env%eps_filter) + + CALL dbcsr_release(matrix_W_aux) ! Clean up aux basis immediately + + DO ispin = 1, bs_env%n_spin + t1 = m_walltime() + + ! ------------------------------------------------------------------- + ! A. Transform Green's Functions to the Grid + ! ------------------------------------------------------------------- + CALL dbcsr_create(matrix_G_occ_grid, "G_occ_grid", dist_grid_grid, dbcsr_type_no_symmetry, blk_grid, blk_grid) + CALL dbcsr_create(matrix_G_vir_grid, "G_vir_grid", dist_grid_grid, dbcsr_type_no_symmetry, blk_grid, blk_grid) + + ! G^occ_µλ(i|τ|,k=0) = sum_G^occ_µλn^occ C_µn(k=0) e^(-|(ϵ_nk=0-ϵ_F)τ|) C_λn(k=0) + ! G^occ_ll'(i|τ|,k=0) = sum_µν Φ_µ(r_l) G^occ_µν Φ_ν(r_l') + CALL build_G_grid(bs_env, tau, ispin, .TRUE., .FALSE., mat_phi_mu_l, matrix_G_occ_grid, bs_env%eps_filter) + + ! G^vir_µλ(i|τ|,k=0) = sum_n^vir C_µn(k=0) e^(-|(ϵ_nk=0-ϵ_F)τ|) C_λn(k=0) + ! G^vir_ll'(i|τ|,k=0) = sum_µν Φ_µ(r_l) G^vir_µν Φ_ν(r_l') + CALL build_G_grid(bs_env, tau, ispin, .FALSE., .TRUE., mat_phi_mu_l, matrix_G_vir_grid, bs_env%eps_filter) + + ! ------------------------------------------------------------------- + ! B. Element-wise Hadamard Products for Sigma_c on Grid + ! Σ_neg_grid = G_occ_grid ◦ W_grid + ! Σ_pos_grid = G_vir_grid ◦ W_grid + ! ------------------------------------------------------------------- + CALL dbcsr_create(matrix_Sigma_neg_grid, template=matrix_W_grid) + CALL dbcsr_create(matrix_Sigma_pos_grid, template=matrix_W_grid) + + ! Σ^c_ll'(iτ,k=0) = -G^occ_ll'(i|τ|,k=0) * W^MIC_ll'(iτ,k=0), for τ < 0 + CALL hadamard_product(matrix_G_occ_grid, matrix_W_grid, matrix_Sigma_neg_grid, 1.0_dp) + + ! Σ^c_ll'(iτ,k=0) = G^vir_ll'(i|τ|,k=0) * W^MIC_ll'(iτ,k=0), for τ > 0 + CALL hadamard_product(matrix_G_vir_grid, matrix_W_grid, matrix_Sigma_pos_grid, 1.0_dp) + + ! Instantly purge massive G_grid arrays to save memory + CALL dbcsr_release(matrix_G_occ_grid) + CALL dbcsr_release(matrix_G_vir_grid) + + ! ------------------------------------------------------------------- + ! C. Transform Sigma back to AO Basis + ! Σ_AO = phi^T * Σ_grid * phi + ! ------------------------------------------------------------------- + + ! Σ^c_λσ(iτ,k=0) = sum_ll' Φ_λ(r_l) Σ^c_ll'(iτ,k=0) Φ_σ(r_l'), for τ < 0 + CALL contract_A_B_A("T", "N", mat_phi_mu_l, matrix_Sigma_neg_grid, & + mat_Sigma_neg_tau(i_t, ispin)%matrix, bs_env%eps_filter) + CALL dbcsr_scale(mat_Sigma_neg_tau(i_t, ispin)%matrix, -1.0_dp) + + ! Σ^c_λσ(iτ,k=0) = sum_ll' Φ_λ(r_l) Σ^c_ll'(iτ,k=0) Φ_σ(r_l'), for τ > 0 + CALL contract_A_B_A("T", "N", mat_phi_mu_l, matrix_Sigma_pos_grid, & + mat_Sigma_pos_tau(i_t, ispin)%matrix, bs_env%eps_filter) + + ! Purge Grid Sigma arrays + CALL dbcsr_release(matrix_Sigma_neg_grid) + CALL dbcsr_release(matrix_Sigma_pos_grid) + + IF (bs_env%unit_nr > 0) THEN + WRITE (bs_env%unit_nr, '(T2,A,I10,A,I3,A,F7.1,A)') & + 'Computed Σ^c(iτ,k=0) for time point ', i_t, ' /', bs_env%num_time_freq_points, & + ', Execution time', m_walltime() - t1, ' s' + END IF + + END DO ! ispin + + ! Release the W_grid for this time point + CALL dbcsr_release(matrix_W_grid) + + END DO ! i_t + + IF (bs_env%unit_nr > 0) WRITE (bs_env%unit_nr, '(A)') ' ' + + ! ------------------------------------------------------------------------- + ! 3. FINALIZE AND CLEANUP + ! ------------------------------------------------------------------------- + CALL fill_fm_Sigma_c_Gamma_time(fm_Sigma_c_Gamma_time, bs_env, & + mat_Sigma_pos_tau, mat_Sigma_neg_tau) + + CALL cp_fm_release(fm_W_MIC_time) + + CALL dbcsr_deallocate_matrix_set(mat_Sigma_neg_tau) + CALL dbcsr_deallocate_matrix_set(mat_Sigma_pos_tau) + + CALL release_dbcsr_topology_and_matrices(dist=dist_grid_grid, mapped_dist=dist_col_grid) + CALL release_dbcsr_topology_and_matrices(dist=dist_aux_aux, mapped_dist=dist_row_aux) + + CALL delete_unnecessary_files(bs_env) + CALL timestop(handle) + + END SUBROUTINE compute_Sigma_c + +! ************************************************************************************************** +!> \brief DBCSR Topology Generation +!> \param matrix_template ... +!> \param dim_type ... +!> \param square_dist ... +!> \param blk_sizes ... +!> \param mapped_dist ... +! ************************************************************************************************** + + SUBROUTINE setup_square_topology(matrix_template, dim_type, square_dist, blk_sizes, mapped_dist) + + TYPE(dbcsr_type), INTENT(IN) :: matrix_template + CHARACTER(LEN=*), INTENT(IN) :: dim_type + TYPE(dbcsr_distribution_type), INTENT(OUT) :: square_dist + INTEGER, DIMENSION(:), INTENT(OUT), POINTER :: blk_sizes, mapped_dist + + INTEGER :: i, np + INTEGER, DIMENSION(:), POINTER :: col_blk, col_dist, row_blk, row_dist + TYPE(dbcsr_distribution_type) :: dist_template + + CALL dbcsr_get_info(matrix_template, distribution=dist_template, & + row_blk_size=row_blk, col_blk_size=col_blk) + CALL dbcsr_distribution_get(dist_template, row_dist=row_dist, col_dist=col_dist) + + IF (TRIM(dim_type) == 'ROW') THEN + ! Creates ROW x ROW (e.g., Grid x Grid from mat_phi_mu_l) + blk_sizes => row_blk + np = MAXVAL(col_dist) + 1 ! npcol + ALLOCATE (mapped_dist(SIZE(blk_sizes))) + DO i = 1, SIZE(blk_sizes) + mapped_dist(i) = MOD(i - 1, np) + END DO + CALL dbcsr_distribution_new(square_dist, template=dist_template, & + row_dist=row_dist, col_dist=mapped_dist) + + ELSE IF (TRIM(dim_type) == 'COL') THEN + ! Creates COL x COL (e.g., Aux x Aux from mat_Z_lP) + blk_sizes => col_blk + np = MAXVAL(row_dist) + 1 ! nprow + ALLOCATE (mapped_dist(SIZE(blk_sizes))) + DO i = 1, SIZE(blk_sizes) + mapped_dist(i) = MOD(i - 1, np) + END DO + CALL dbcsr_distribution_new(square_dist, template=dist_template, & + row_dist=mapped_dist, col_dist=col_dist) + END IF + + END SUBROUTINE setup_square_topology + +! ************************************************************************************************** +!> \brief DBCSR matrices deallocation +!> \param dist ... +!> \param mapped_dist ... +!> \param m1 ... +!> \param m2 ... +!> \param m3 ... +!> \param m4 ... +! ************************************************************************************************** + + SUBROUTINE release_dbcsr_topology_and_matrices(dist, mapped_dist, m1, m2, m3, m4) + + TYPE(dbcsr_distribution_type), INTENT(INOUT), & + OPTIONAL :: dist + INTEGER, DIMENSION(:), INTENT(INOUT), OPTIONAL, & + POINTER :: mapped_dist + TYPE(dbcsr_type), INTENT(INOUT), OPTIONAL :: m1, m2, m3, m4 + + IF (PRESENT(dist)) CALL dbcsr_distribution_release(dist) + IF (PRESENT(mapped_dist)) THEN + IF (ASSOCIATED(mapped_dist)) THEN + DEALLOCATE (mapped_dist) + NULLIFY (mapped_dist) + END IF + END IF + IF (PRESENT(m1)) CALL dbcsr_release(m1) + IF (PRESENT(m2)) CALL dbcsr_release(m2) + IF (PRESENT(m3)) CALL dbcsr_release(m3) + IF (PRESENT(m4)) CALL dbcsr_release(m4) + + END SUBROUTINE release_dbcsr_topology_and_matrices + +END MODULE gw_large_cell_Gamma_ri_rs diff --git a/src/gw_main.F b/src/gw_main.F index 52bf72305d..a912b6a228 100644 --- a/src/gw_main.F +++ b/src/gw_main.F @@ -12,9 +12,11 @@ ! ************************************************************************************************** MODULE gw_main USE gw_large_cell_Gamma, ONLY: gw_calc_large_cell_Gamma + USE gw_large_cell_Gamma_ri_rs, ONLY: gw_calc_large_cell_Gamma_ri_rs USE gw_small_cell_full_kp, ONLY: gw_calc_small_cell_full_kp USE gw_utils, ONLY: create_and_init_bs_env_for_gw USE input_constants, ONLY: large_cell_Gamma,& + large_cell_Gamma_ri_rs,& small_cell_full_kp USE input_section_types, ONLY: section_vals_type USE post_scf_bandstructure_types, ONLY: post_scf_bandstructure_type @@ -37,6 +39,7 @@ CONTAINS !> \param bs_env ... !> \param post_scf_bandstructure_section ... !> \par History +!> * 04.2026 Added GW RI-RS module !> * 07.2023 created [Jan Wilhelm] ! ************************************************************************************************** SUBROUTINE gw(qs_env, bs_env, post_scf_bandstructure_section) @@ -62,6 +65,10 @@ CONTAINS CALL gw_calc_large_cell_Gamma(qs_env, bs_env) + CASE (large_cell_Gamma_ri_rs) + + CALL gw_calc_large_cell_Gamma_ri_rs(qs_env, bs_env) + END SELECT CALL timestop(handle) diff --git a/src/gw_utils.F b/src/gw_utils.F index 6ed10df428..64a36aa193 100644 --- a/src/gw_utils.F +++ b/src/gw_utils.F @@ -62,6 +62,7 @@ MODULE gw_utils USE gw_integrals, ONLY: build_3c_integral_block USE input_constants, ONLY: do_potential_truncated,& large_cell_Gamma,& + large_cell_Gamma_ri_rs,& ri_rpa_g0w0_crossing_newton,& rtp_method_bse,& small_cell_full_kp,& @@ -189,7 +190,7 @@ CONTAINS CALL create_tensors(qs_env, bs_env) SELECT CASE (bs_env%small_cell_full_kp_or_large_cell_Gamma) - CASE (large_cell_Gamma) + CASE (large_cell_Gamma, large_cell_Gamma_ri_rs) CALL allocate_GW_eigenvalues(bs_env) @@ -499,7 +500,7 @@ CONTAINS nkp_grid_extra(i_dim) = 1 CASE (1) SELECT CASE (bs_env%small_cell_full_kp_or_large_cell_Gamma) - CASE (large_cell_Gamma) + CASE (large_cell_Gamma, large_cell_Gamma_ri_rs) nkp_grid(i_dim) = 4 nkp_grid_extra(i_dim) = 6 CASE (small_cell_full_kp) @@ -1252,12 +1253,13 @@ CONTAINS CHARACTER(LEN=9) :: frmt CHARACTER(len=default_path_length) :: f_chi, f_s_n, f_s_p, f_s_x, f_w_t, & - prefix, project_name + prefix, project_name, Z_lP_name INTEGER :: handle, i_spin, i_t_or_w, ind, n_spin, & num_time_freq_points LOGICAL :: chi_exists, Sigma_neg_time_exists, & Sigma_pos_time_exists, & - Sigma_x_spin_exists, W_time_exists + Sigma_x_spin_exists, W_time_exists, & + Z_lP_exists TYPE(cp_logger_type), POINTER :: logger TYPE(section_vals_type), POINTER :: input, print_key @@ -1335,6 +1337,13 @@ CONTAINS bs_env%all_W_exist = bs_env%all_W_exist .AND. W_time_exists END IF + ! Check for Restart Z_lP file + IF (bs_env%do_gw_ri_rs) THEN + WRITE (Z_lP_name, '(3A)') TRIM(prefix), "Z_lP", ".matrix" + INQUIRE (file=TRIM(Z_lP_name), exist=Z_lP_exists) + bs_env%ri_rs%Z_lP_exists = Z_lP_exists + END IF + IF (bs_env%all_W_exist) THEN bs_env%read_chi(:) = .FALSE. bs_env%calc_chi(:) = .FALSE. @@ -1681,6 +1690,14 @@ CONTAINS WRITE (u, "(T2,A,L55)") 'Input: Apply Hedin shift', bs_env%do_hedin_shift WRITE (u, '(T2,A,F37.1,A)') 'Input: Available memory per MPI process', & bs_env%input_memory_per_proc_GB, ' GB' + IF (bs_env%do_gw_ri_rs) THEN + WRITE (u, FMT="(T2,A,ES44.1)") " " + WRITE (u, FMT="(T2,A,ES37.1)") "INPUT: Regularization parameter for RI-RS ", bs_env%ri_rs%tikhonov + WRITE (u, FMT="(T2,A,F31.1,A)") "INPUT: Cutoff radius for grid points in RI-RS ", & + bs_env%ri_rs%cutoff_radius_ri_rs*angstrom, " Å" + WRITE (u, FMT="(T2,A,I42)") "INPUT: Chunk size for DBCSR matrices ", bs_env%ri_rs%chunk_size_dbcsr + WRITE (u, FMT="(T2,A,ES44.1)") " " + END IF END IF CALL timestop(handle) @@ -1738,7 +1755,7 @@ CONTAINS energy_ex = energy%ex SELECT CASE (bs_env%small_cell_full_kp_or_large_cell_Gamma) - CASE (large_cell_Gamma) + CASE (large_cell_Gamma, large_cell_Gamma_ri_rs) NULLIFY (mat_ks_without_v_xc) CALL dbcsr_allocate_matrix_set(mat_ks_without_v_xc, bs_env%n_spin) @@ -1857,7 +1874,7 @@ CONTAINS DO ispin = 1, bs_env%n_spin homo = bs_env%n_occ(ispin) SELECT CASE (bs_env%small_cell_full_kp_or_large_cell_Gamma) - CASE (large_cell_Gamma) + CASE (large_cell_Gamma, large_cell_Gamma_ri_rs) E_min_ispin = bs_env%eigenval_scf_Gamma(homo + 1, ispin) - & bs_env%eigenval_scf_Gamma(homo, ispin) E_max_ispin = bs_env%eigenval_scf_Gamma(n_mo, ispin) - & @@ -3317,7 +3334,7 @@ CONTAINS fname = "bandstructure_SCF_and_G0W0" - IF (ikp_for_print == 1) THEN + IF (ikp_for_print == 1 .AND. ispin == 1) THEN CALL open_file(TRIM(fname), unit_number=iunit, file_status="REPLACE", & file_action="WRITE") ELSE @@ -3326,8 +3343,8 @@ CONTAINS END IF WRITE (iunit, "(A)") " " - WRITE (iunit, "(A10,I7,A25,3F10.4)") "kpoint: ", ikp_for_print, "coordinate: ", & - bs_env%kpoints_DOS%xkp(:, ikp) + WRITE (iunit, "(A10,I7,A25,3F10.4,T90,A7,I2)") "kpoint: ", ikp_for_print, "coordinate: ", & + bs_env%kpoints_DOS%xkp(:, ikp), "spin: ", ispin WRITE (iunit, "(A)") " " WRITE (iunit, "(A5,A12,3A17,A16,A18)") "n", "k", "ϵ_nk^DFT (eV)", "Σ^c_nk (eV)", & "Σ^x_nk (eV)", "v_nk^xc (eV)", "ϵ_nk^G0W0 (eV)" diff --git a/src/input_constants.F b/src/input_constants.F index 076cdd6721..3a683f126a 100644 --- a/src/input_constants.F +++ b/src/input_constants.F @@ -1114,7 +1114,8 @@ MODULE input_constants large_cell_Gamma = 32, & G0W0 = 35, & evGW0 = 36, & - evGW = 37 + evGW = 37, & + large_cell_Gamma_ri_rs = 38 ! periodic RESP parameters INTEGER, PARAMETER, PUBLIC :: do_resp_x_dir = 0, & diff --git a/src/input_cp2k_properties_dft.F b/src/input_cp2k_properties_dft.F index 7e311e7959..bfb751b31f 100644 --- a/src/input_cp2k_properties_dft.F +++ b/src/input_cp2k_properties_dft.F @@ -2258,6 +2258,10 @@ CONTAINS CALL section_add_subsection(section, subsection) CALL section_release(subsection) + CALL create_gw_ri_rs_section(subsection) + CALL section_add_subsection(section, subsection) + CALL section_release(subsection) + CALL create_soc_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) @@ -2480,6 +2484,64 @@ CONTAINS END SUBROUTINE create_gw_section +! ************************************************************************************************** +!> \brief creates an input section for Real-Space Resolution of Identity GW +!> \param section section to create +!> \par History +!> * 04.2026 created [Ritaj Tyagi] +! ************************************************************************************************** + SUBROUTINE create_gw_ri_rs_section(section) + TYPE(section_type), POINTER :: section + + TYPE(keyword_type), POINTER :: keyword + + CPASSERT(.NOT. ASSOCIATED(section)) + CALL section_create(section, __LOCATION__, name="GW_RI_RS", & + description="Parameters needed to set up a RI-RS based GW calculation", & + n_keywords=1, n_subsections=1, repeats=.FALSE.) + + NULLIFY (keyword) + CALL keyword_create(keyword, __LOCATION__, & + name="_SECTION_PARAMETERS_", & + description="Controls the activation of the GW RI-RS calculation.", & + default_l_val=.FALSE., & + lone_keyword_l_val=.TRUE.) + CALL section_add_keyword(section, keyword) + CALL keyword_release(keyword) + + CALL keyword_create(keyword, __LOCATION__, name="TIKHONOV", & + description="Parameter for regularization used in RI-RS. "// & + "See Equation (9) in 10.1063/1.5090605 for more details", & + usage="TIKHONOV 1.0E-8", & + default_r_val=1.0E-08_dp) + CALL section_add_keyword(section, keyword) + CALL keyword_release(keyword) + + CALL keyword_create(keyword, __LOCATION__, name="GRID_SELECT", & + description="Selection of grid type (1) def2-TZVPP (2) cc-pVTZ ", & + usage="GRID_SELECT 1", & + default_i_val=1) + CALL section_add_keyword(section, keyword) + CALL keyword_release(keyword) + + CALL keyword_create(keyword, __LOCATION__, name="CHUNK_SIZE_DBCSR", & + description="Chunk size for DBCSR matrices", & + usage="CHUNK_SIZE_DBCSR 256", & + default_i_val=256) + CALL section_add_keyword(section, keyword) + CALL keyword_release(keyword) + + CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS_RI_RS", & + description="The cutoff radius (in Angstrom) for the Resolution "// & + "of Identity Real Space Approximation", & + usage="CUTOFF_RADIUS_RI_RS 15.0", & + default_r_val=cp_unit_to_cp2k(value=15.0_dp, unit_str="angstrom"), & + type_of_var=real_t, unit_str="angstrom") + CALL section_add_keyword(section, keyword) + CALL keyword_release(keyword) + + END SUBROUTINE create_gw_ri_rs_section + ! ************************************************************************************************** !> \brief creates an input section for calculation SOC for the electronic band structure !> \param section section to create diff --git a/src/post_scf_bandstructure_types.F b/src/post_scf_bandstructure_types.F index 6586c2e17e..36df0b8340 100644 --- a/src/post_scf_bandstructure_types.F +++ b/src/post_scf_bandstructure_types.F @@ -15,7 +15,8 @@ MODULE post_scf_bandstructure_types USE cp_cfm_types, ONLY: cp_cfm_release,& cp_cfm_type USE cp_dbcsr_api, ONLY: dbcsr_p_type,& - dbcsr_release + dbcsr_release,& + dbcsr_type USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type @@ -55,12 +56,38 @@ MODULE post_scf_bandstructure_types REAL(KIND=dp), DIMENSION(:, :, :), ALLOCATABLE :: data_3 END TYPE data_3_type + ! data types for GW RI-RS code + TYPE rirs_grid_type + INTEGER :: npts + REAL(KIND=dp), ALLOCATABLE :: raw_points(:, :) + END TYPE rirs_grid_type + + TYPE ri_rs_env + + ! Input parameters for RI-RS + INTEGER :: grid_select = 1 + INTEGER :: chunk_size_dbcsr = 256 + REAL(KIND=dp) :: tikhonov = 1.0E-08_dp + REAL(KIND=dp) :: cutoff_radius_ri_rs = 30.0_dp + + ! Data types for building grid points + TYPE(rirs_grid_type), ALLOCATABLE :: grid_cache(:) + + ! Data types for storing RI-RS matrices + TYPE(dbcsr_type) :: mat_phi_mu_l + TYPE(dbcsr_type) :: mat_Z_lP + REAL(KIND=dp), ALLOCATABLE :: grid_points(:, :) + LOGICAL :: Z_lP_exists = .FALSE. + + END TYPE ri_rs_env + TYPE post_scf_bandstructure_type ! decide which calculations will be done LOGICAL :: do_gw = .FALSE., & do_soc = .FALSE., & - do_ldos = .FALSE. + do_ldos = .FALSE., & + do_gw_ri_rs = .FALSE. ! various eigenvalues computed in GW code, some depend on k-points ! and have therefore three dimensions (band index, k-point, spin) @@ -79,6 +106,9 @@ MODULE post_scf_bandstructure_types ! parameters that influence the GW flavor LOGICAL :: do_hedin_shift = .FALSE. + ! parameters for RI-RS implementation of GW + TYPE(ri_rs_env) :: ri_rs + ! general parameters on molecular orbitals and basis sets INTEGER :: n_ao = -1, & n_RI = -1, & @@ -457,6 +487,12 @@ CONTAINS CALL cp_fm_release(bs_env%fm_V_SOC_xyz_mo(3)) CALL safe_cfm_destroy_1d(bs_env%cfm_SOC_spinor_ao) + ! Deallocate RI-RS matrices + IF (bs_env%do_gw_ri_rs) CALL dbcsr_release(bs_env%ri_rs%mat_phi_mu_l) + IF (bs_env%do_gw_ri_rs) CALL dbcsr_release(bs_env%ri_rs%mat_Z_lP) + IF (ALLOCATED(bs_env%ri_rs%grid_points)) DEALLOCATE (bs_env%ri_rs%grid_points) + IF (ALLOCATED(bs_env%ri_rs%grid_cache)) DEALLOCATE (bs_env%ri_rs%grid_cache) + DEALLOCATE (bs_env) CALL timestop(handle) diff --git a/src/post_scf_bandstructure_utils.F b/src/post_scf_bandstructure_utils.F index f13a3e42de..cf5afd2c2d 100644 --- a/src/post_scf_bandstructure_utils.F +++ b/src/post_scf_bandstructure_utils.F @@ -57,6 +57,7 @@ MODULE post_scf_bandstructure_utils USE cp_parser_methods, ONLY: read_float_object USE input_constants, ONLY: int_ldos_z,& large_cell_Gamma,& + large_cell_Gamma_ri_rs,& small_cell_full_kp USE input_section_types, ONLY: section_vals_get,& section_vals_get_subs_vals,& @@ -147,7 +148,7 @@ CONTAINS CALL set_heuristic_parameters(bs_env) SELECT CASE (bs_env%small_cell_full_kp_or_large_cell_Gamma) - CASE (large_cell_Gamma) + CASE (large_cell_Gamma, large_cell_Gamma_ri_rs) CALL setup_kpoints_DOS_large_cell_Gamma(qs_env, bs_env, bs_env%kpoints_DOS) @@ -189,7 +190,8 @@ CONTAINS DIMENSION(:), POINTER :: string_ptr CHARACTER(LEN=max_line_length) :: error_msg INTEGER :: handle, i, ikp - TYPE(section_vals_type), POINTER :: gw_sec, kp_bs_sec, ldos_sec, soc_sec + TYPE(section_vals_type), POINTER :: gw_ri_rs_sec, gw_sec, kp_bs_sec, & + ldos_sec, soc_sec CALL timeset(routineN, handle) @@ -197,6 +199,14 @@ CONTAINS gw_sec => section_vals_get_subs_vals(bs_sec, "GW") CALL section_vals_get(gw_sec, explicit=bs_env%do_gw) + NULLIFY (gw_ri_rs_sec) + gw_ri_rs_sec => section_vals_get_subs_vals(bs_sec, "GW_RI_RS") + CALL section_vals_get(gw_ri_rs_sec, explicit=bs_env%do_gw_ri_rs) + CALL section_vals_val_get(gw_ri_rs_sec, "TIKHONOV", r_val=bs_env%ri_rs%tikhonov) + CALL section_vals_val_get(gw_ri_rs_sec, "GRID_SELECT", i_val=bs_env%ri_rs%grid_select) + CALL section_vals_val_get(gw_ri_rs_sec, "CHUNK_SIZE_DBCSR", i_val=bs_env%ri_rs%chunk_size_dbcsr) + CALL section_vals_val_get(gw_ri_rs_sec, "CUTOFF_RADIUS_RI_RS", r_val=bs_env%ri_rs%cutoff_radius_ri_rs) + NULLIFY (soc_sec) soc_sec => section_vals_get_subs_vals(bs_sec, "SOC") CALL section_vals_get(soc_sec, explicit=bs_env%do_soc) @@ -870,9 +880,21 @@ CONTAINS bs_env%hmat(1:3, 1:3) = hmat bs_env%nimages_scf = dft_control%nimages IF (dft_control%nimages == 1) THEN - bs_env%small_cell_full_kp_or_large_cell_Gamma = large_cell_Gamma + IF (bs_env%do_gw_ri_rs) THEN + IF (ANY(periodic /= 0)) THEN + CPABORT("RI-RS Not Implemented for Periodic Calculations") + ELSE + bs_env%small_cell_full_kp_or_large_cell_Gamma = large_cell_Gamma_ri_rs + END IF + ELSE + bs_env%small_cell_full_kp_or_large_cell_Gamma = large_cell_Gamma + END IF ELSE IF (dft_control%nimages > 1) THEN - bs_env%small_cell_full_kp_or_large_cell_Gamma = small_cell_full_kp + IF (bs_env%do_gw_ri_rs) THEN + CPABORT("RI-RS Not Implemented for K-point Calculations") + ELSE + bs_env%small_cell_full_kp_or_large_cell_Gamma = small_cell_full_kp + END IF ELSE CPABORT("Wrong number of cells from DFT calculation.") END IF @@ -1147,7 +1169,7 @@ CONTAINS DO ispin = 1, bs_env%n_spin SELECT CASE (bs_env%small_cell_full_kp_or_large_cell_Gamma) - CASE (large_cell_Gamma) + CASE (large_cell_Gamma, large_cell_Gamma_ri_rs) ! 1. get H^KS_µν(k_i) from H^KS_µν(k=0) CALL cfm_ikp_from_fm_Gamma(cfm_ks_ikp, bs_env%fm_ks_Gamma(ispin), & @@ -1610,7 +1632,7 @@ CONTAINS ! 1. get V^SOC_µν,σσ'(k_i) SELECT CASE (bs_env%small_cell_full_kp_or_large_cell_Gamma) - CASE (large_cell_Gamma) + CASE (large_cell_Gamma, large_cell_Gamma_ri_rs) ! 1. get V^SOC_µν,σσ'(k_i) from V^SOC_µν,σσ'(k=0) CALL cfm_ikp_from_cfm_spinor_Gamma(cfm_SOC_ikp_spinor, & @@ -2664,7 +2686,7 @@ CONTAINS ! Calculate H^SOC_µν,σσ'(k) = sum_α V^SOC_µν^(α)(k)*Pauli-matrix^(α)_σσ' ! see Hartwigsen, Goedecker, Hutter, Eq.(18) (doi.org/10.1103/PhysRevB.58.3641) SELECT CASE (bs_env%small_cell_full_kp_or_large_cell_Gamma) - CASE (large_cell_Gamma) + CASE (large_cell_Gamma, large_cell_Gamma_ri_rs) ! H^SOC_µν,σσ' = sum_α V^SOC_µν^(α)*Pauli-matrix^(α)_σσ' CALL H_KS_spinor_Gamma(bs_env) diff --git a/src/qs_tensors.F b/src/qs_tensors.F index 160e1183a8..ca92892f16 100644 --- a/src/qs_tensors.F +++ b/src/qs_tensors.F @@ -3364,7 +3364,7 @@ CONTAINS iatom == jatom .AND. iset == jset .AND. & cell_j(1) == 0 .AND. cell_j(2) == 0 .AND. cell_j(3) == 0) THEN DO i_diag = 1, nsgfi(iset) - min_zet = MINVAL(zeti(:, iset)) + min_zet = MINVAL(zeti(1:npgfi(iset), iset)) CPASSERT(min_zet > 1.0E-10_dp) sij_rs(i_diag, i_diag) = sij_rs(i_diag, i_diag) + & regularization_RI*MAX(1.0_dp, 1.0_dp/min_zet) diff --git a/tests/QS/regtest-gw-realspace/01_RIRS_G0W0_PBE_H2O.inp b/tests/QS/regtest-gw-realspace/01_RIRS_G0W0_PBE_H2O.inp new file mode 100644 index 0000000000..23dd0a1b3a --- /dev/null +++ b/tests/QS/regtest-gw-realspace/01_RIRS_G0W0_PBE_H2O.inp @@ -0,0 +1,79 @@ +&GLOBAL + PRINT_LEVEL SILENT + PROJECT RIRS-G0W0-PBE-H2O + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME REGTEST_BASIS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 300 + REL_CUTOFF 30 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MULTIPOLE + &END POISSON + &QS + METHOD GAPW + &END QS + &SCF + EPS_SCF 1E-6 + MAX_SCF 500 + SCF_GUESS ATOMIC + &DIAGONALIZATION ON + ALGORITHM STANDARD + &END DIAGONALIZATION + &MIXING T + ALPHA 0.2 + BETA 1.5 + METHOD BROYDEN_MIXING + NBUFFER 8 + &END MIXING + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &PROPERTIES + &BANDSTRUCTURE + &GW + NUM_TIME_FREQ_POINTS 10 + &END GW + &GW_RI_RS + GRID_SELECT 1 + &END GW_RI_RS + &END BANDSTRUCTURE + &END PROPERTIES + &SUBSYS + &CELL + ABC 5 5 5 + MULTIPLE_UNIT_CELL 1 1 1 + PERIODIC NONE + &END CELL + &COORD + O 0.0000 0.0000 0.0000 + H 0.7571 0.0000 0.5861 + H -0.7571 0.0000 0.5861 + &END COORD + &KIND H + BASIS_SET H_MINI + BASIS_SET RI_AUX RI_H_MINI + POTENTIAL ALL + &END KIND + &KIND O + BASIS_SET O_MINI + BASIS_SET RI_AUX RI_O_MINI + POTENTIAL ALL + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-gw-realspace/02_RIRS_G0W0_PBE0_H2O.inp b/tests/QS/regtest-gw-realspace/02_RIRS_G0W0_PBE0_H2O.inp new file mode 100644 index 0000000000..8daa113893 --- /dev/null +++ b/tests/QS/regtest-gw-realspace/02_RIRS_G0W0_PBE0_H2O.inp @@ -0,0 +1,90 @@ +&GLOBAL + PRINT_LEVEL SILENT + PROJECT RIRS-G0W0-PBE0-H2O + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME REGTEST_BASIS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 300 + REL_CUTOFF 30 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MULTIPOLE + &END POISSON + &QS + METHOD GAPW + &END QS + &SCF + EPS_SCF 1E-6 + MAX_SCF 500 + SCF_GUESS ATOMIC + &DIAGONALIZATION ON + ALGORITHM STANDARD + &END DIAGONALIZATION + &MIXING T + ALPHA 0.2 + BETA 1.5 + METHOD BROYDEN_MIXING + NBUFFER 8 + &END MIXING + &END SCF + &XC + &HF + FRACTION 0.2500000 + &SCREENING + EPS_SCHWARZ 1.0E-6 + SCREEN_ON_INITIAL_P FALSE + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0000000 + SCALE_X 0.7500000 + &END PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &PROPERTIES + &BANDSTRUCTURE + &GW + NUM_TIME_FREQ_POINTS 15 + &END GW + &GW_RI_RS + GRID_SELECT 1 + &END GW_RI_RS + &END BANDSTRUCTURE + &END PROPERTIES + &SUBSYS + &CELL + ABC 5 5 5 + MULTIPLE_UNIT_CELL 1 1 1 + PERIODIC NONE + &END CELL + &COORD + O 0.0000 0.0000 0.0000 + H 0.7571 0.0000 0.5861 + H -0.7571 0.0000 0.5861 + &END COORD + &KIND H + BASIS_SET H_MINI + BASIS_SET RI_AUX RI_H_MINI + POTENTIAL ALL + &END KIND + &KIND O + BASIS_SET O_MINI + BASIS_SET RI_AUX RI_O_MINI + POTENTIAL ALL + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-gw-realspace/03_RIRS_G0W0_PBE0_O2.inp b/tests/QS/regtest-gw-realspace/03_RIRS_G0W0_PBE0_O2.inp new file mode 100644 index 0000000000..86f6693516 --- /dev/null +++ b/tests/QS/regtest-gw-realspace/03_RIRS_G0W0_PBE0_O2.inp @@ -0,0 +1,91 @@ +&GLOBAL + PRINT_LEVEL SILENT + PROJECT RIRS-G0W0-PBE0-O2 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME REGTEST_BASIS + MULTIPLICITY 3 + POTENTIAL_FILE_NAME POTENTIAL + UKS TRUE + &MGRID + CUTOFF 300 + REL_CUTOFF 30 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MULTIPOLE + &END POISSON + &QS + METHOD GAPW + &END QS + &SCF + EPS_SCF 1E-6 + MAX_SCF 500 + SCF_GUESS ATOMIC + &DIAGONALIZATION ON + ALGORITHM STANDARD + &END DIAGONALIZATION + &MIXING T + ALPHA 0.2 + BETA 1.5 + METHOD BROYDEN_MIXING + NBUFFER 8 + &END MIXING + &END SCF + &XC + &HF + FRACTION 0.2500000 + &SCREENING + EPS_SCHWARZ 1.0E-6 + SCREEN_ON_INITIAL_P FALSE + &END SCREENING + &END HF + &XC_FUNCTIONAL + &PBE + SCALE_C 1.0000000 + SCALE_X 0.7500000 + &END PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &PROPERTIES + &BANDSTRUCTURE + &GW + NUM_TIME_FREQ_POINTS 10 + &END GW + &GW_RI_RS + GRID_SELECT 1 + &END GW_RI_RS + &END BANDSTRUCTURE + &END PROPERTIES + &SUBSYS + &CELL + ABC 5 5 5 + MULTIPLE_UNIT_CELL 1 1 1 + PERIODIC NONE + &END CELL + &COORD + O 0.0000 0.0000 0.6029 + O 0.0000 0.0000 -0.6029 + &END COORD + &KIND H + BASIS_SET H_MINI + BASIS_SET RI_AUX RI_H_MINI + POTENTIAL ALL + &END KIND + &KIND O + BASIS_SET O_MINI + BASIS_SET RI_AUX RI_O_MINI + POTENTIAL ALL + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-gw-realspace/04_RIRS_G0W0_GPW_PBE_H2O.inp b/tests/QS/regtest-gw-realspace/04_RIRS_G0W0_GPW_PBE_H2O.inp new file mode 100644 index 0000000000..e25734ed46 --- /dev/null +++ b/tests/QS/regtest-gw-realspace/04_RIRS_G0W0_GPW_PBE_H2O.inp @@ -0,0 +1,79 @@ +&GLOBAL + PRINT_LEVEL SILENT + PROJECT RIRS-G0W0-GTH-PBE-H2O + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME REGTEST_BASIS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 300 + REL_CUTOFF 30 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MULTIPOLE + &END POISSON + &QS + METHOD GPW + &END QS + &SCF + EPS_SCF 1E-6 + MAX_SCF 500 + SCF_GUESS ATOMIC + &DIAGONALIZATION ON + ALGORITHM STANDARD + &END DIAGONALIZATION + &MIXING T + ALPHA 0.2 + BETA 1.5 + METHOD BROYDEN_MIXING + NBUFFER 8 + &END MIXING + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &PROPERTIES + &BANDSTRUCTURE + &GW + NUM_TIME_FREQ_POINTS 10 + &END GW + &GW_RI_RS + GRID_SELECT 1 + &END GW_RI_RS + &END BANDSTRUCTURE + &END PROPERTIES + &SUBSYS + &CELL + ABC 5 5 5 + MULTIPLE_UNIT_CELL 1 1 1 + PERIODIC NONE + &END CELL + &COORD + O 0.0000 0.0000 0.0000 + H 0.7571 0.0000 0.5861 + H -0.7571 0.0000 0.5861 + &END COORD + &KIND H + BASIS_SET H_MINI + BASIS_SET RI_AUX RI_H_MINI + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET O_MINI + BASIS_SET RI_AUX RI_O_MINI + POTENTIAL GTH-PBE-q6 + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-gw-realspace/05_RIRS_RESTART_G0W0_PBE_H2O.inp b/tests/QS/regtest-gw-realspace/05_RIRS_RESTART_G0W0_PBE_H2O.inp new file mode 100644 index 0000000000..358adb5f70 --- /dev/null +++ b/tests/QS/regtest-gw-realspace/05_RIRS_RESTART_G0W0_PBE_H2O.inp @@ -0,0 +1,79 @@ +&GLOBAL + PRINT_LEVEL SILENT + PROJECT RIRS-RESTART-G0W0-PBE-H2O + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME REGTEST_BASIS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 300 + REL_CUTOFF 30 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MULTIPOLE + &END POISSON + &QS + METHOD GAPW + &END QS + &SCF + EPS_SCF 1E-6 + MAX_SCF 500 + SCF_GUESS ATOMIC + &DIAGONALIZATION ON + ALGORITHM STANDARD + &END DIAGONALIZATION + &MIXING T + ALPHA 0.2 + BETA 1.5 + METHOD BROYDEN_MIXING + NBUFFER 8 + &END MIXING + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &PROPERTIES + &BANDSTRUCTURE + &GW + NUM_TIME_FREQ_POINTS 10 + &END GW + &GW_RI_RS + GRID_SELECT 1 + &END GW_RI_RS + &END BANDSTRUCTURE + &END PROPERTIES + &SUBSYS + &CELL + ABC 5 5 5 + MULTIPLE_UNIT_CELL 1 1 1 + PERIODIC NONE + &END CELL + &COORD + O 0.0000 0.0000 0.0000 + H 0.7650 0.0000 0.5922 + H -0.7650 0.0000 0.5922 + &END COORD + &KIND H + BASIS_SET H_MINI + BASIS_SET RI_AUX RI_H_MINI + POTENTIAL ALL + &END KIND + &KIND O + BASIS_SET O_MINI + BASIS_SET RI_AUX RI_O_MINI + POTENTIAL ALL + &END KIND + &TOPOLOGY + MULTIPLE_UNIT_CELL 1 1 1 + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-gw-realspace/REGTEST_BASIS b/tests/QS/regtest-gw-realspace/REGTEST_BASIS new file mode 100644 index 0000000000..a0e275880f --- /dev/null +++ b/tests/QS/regtest-gw-realspace/REGTEST_BASIS @@ -0,0 +1,45 @@ +# Hydrogen STO-3G (3s) -> [1s] +H H_MINI + 1 +1 0 0 3 1 + 0.3425250914E+01 0.1543289673E+00 + 0.6239137298E+00 0.5353281423E+00 + 0.1688554040E+00 0.4446345422E+00 + +# Oxygen STO-3G (6s,3p) -> [2s,1p] +O O_MINI + 2 +1 0 0 3 1 + 0.1307093214E+03 0.1543289673E+00 + 0.2380886605E+02 0.5353281423E+00 + 0.6443608313E+01 0.4446345422E+00 +1 0 1 3 1 1 + 0.5033151319E+01 -0.9996722919E-01 0.1559162750E+00 + 0.1169596125E+01 0.3995128261E+00 0.6076837186E+00 + 0.3803889600E+00 0.7001154689E+00 0.3919573931E+00 + +# RI basis set for H (all-electron) relative accuracy of RI-MP2: 3.0e-03 +H RI_H_MINI + 3 + 1 0 0 1 1 + 0.2552786857 1.0000000000 + 2 0 0 1 1 + 3.6198122915 1.0000000000 + 3 1 1 1 1 + 0.7007968815 1.0000000000 + +# RI basis set for O (all-electron) relative accuracy of RI-MP2: 2.1e-02 +O RI_O_MINI + 5 + 1 0 0 1 1 + 0.8812418072 1.0000000000 + 2 0 0 1 1 + 1.4422904706 1.0000000000 + 3 0 0 1 1 + 2.3571863493 1.0000000000 + 4 1 1 1 1 + 4.1269642016 1.0000000000 + 5 2 2 1 1 + 4.3887768259 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+++ b/tests/QS/regtest-gw-realspace/TEST_FILES.toml @@ -0,0 +1,21 @@ +"01_RIRS_G0W0_PBE_H2O.inp" = [{matcher="RIRS_Grid", tol=1e-03, ref=608}, + {matcher="E_RIRS_HOMO", tol=1e-03, ref=-6.152}, + {matcher="E_RIRS_LUMO", tol=1e-03, ref=17.695}, + {matcher="E_G0W0_direct_gap", tol=1e-03, ref=23.846}] + +"02_RIRS_G0W0_PBE0_H2O.inp" = [{matcher="E_G0W0_direct_gap", tol=1e-03, ref=24.168}] + +"03_RIRS_G0W0_PBE0_O2.inp" = [{matcher="RIRS_Grid", tol=1e-03, ref=672}, + {matcher="E_RIRS_HOMO", tol=1e-03, ref=-6.683}, + {matcher="E_RIRS_LUMO", tol=1e-03, ref=10.743}, + {matcher="E_G0W0_direct_gap", tol=1e-03, ref=21.699}] + +"04_RIRS_G0W0_GPW_PBE_H2O.inp" = [{matcher="E_RIRS_HOMO", tol=1e-03, ref=-6.419}, + {matcher="E_RIRS_LUMO", tol=1e-03, ref=16.905}, + {matcher="E_G0W0_direct_gap", tol=1e-03, ref=23.324}] + +"05_RIRS_RESTART_G0W0_PBE_H2O.inp" = [{matcher="E_RIRS_HOMO", tol=1e-03, ref=-6.091}, + {matcher="E_RIRS_LUMO", tol=1e-03, ref=17.531}, + {matcher="E_G0W0_direct_gap", tol=1e-03, ref=23.621}] + +#EOF diff --git a/tests/TEST_DIRS b/tests/TEST_DIRS index 9817070fa9..9faad82014 100644 --- a/tests/TEST_DIRS +++ b/tests/TEST_DIRS @@ -3,6 +3,7 @@ # Directories have been reordered according the execution time needed for a gfortran pdbg run using 2 MPI tasks # in case a new directory is added just add it at the top of the list.. # the order will be regularly checked and modified... +QS/regtest-gw-realspace libint !ifx QS/regtest-moments-kpoints MIMIC/regtest-qmmm mimic mpiranks==4 QS/regtest-monovalent diff --git a/tests/matchers.py b/tests/matchers.py index a67e9bdf07..22c8e6f968 100644 --- a/tests/matchers.py +++ b/tests/matchers.py @@ -315,4 +315,12 @@ registry["BC_near_K_point"] = GenericMatcher(r" 1 4", col=5) # GEXT extrapolation registry["gext"] = GenericMatcher(r"GEXT overlap fitting error:", col=5) + +# RI-RS G0W0 calculation for molecules +registry["RIRS_Grid"] = GenericMatcher(r"Total grid points used for RI-RS:", col=7) +registry["RIRS_CUTOFF"] = GenericMatcher( + r"INPUT: Cutoff radius for grid points in RI-RS", col=9 +) +registry["E_RIRS_HOMO"] = GenericMatcher(r"G0W0 valence band maximum", col=6) +registry["E_RIRS_LUMO"] = GenericMatcher(r"G0W0 conduction band minimum", col=6) # EOF