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Real Space Resolution of Identity for GW Calculations (#5157)
Looks good to me and can be merged. Co-authored-by: Ritaj Tyagi <ritaj.tyagi@gmail.com>
This commit is contained in:
RitajTyagi
GitHub
parent
9781f732f4
commit
cd80f14804
60 changed files with 21133 additions and 21 deletions
478
data/ri_rs_grid/Al_def2-tzvp-rs.ion
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data/ri_rs_grid/Al_def2-tzvp-rs.ion
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R"(
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<license>
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beDeft - a general framework for molecular all electron calculation.
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Copyright (C) 2018 Ivan Duchemin.
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This program is free software; you can redistribute it and/or modify
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it under the terms of the GNU General Public License as published by
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the Free Software Foundation; either version 3 of the License, or
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(at your option) any later version.
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This program is distributed in the hope that it will be useful,
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but WITHOUT ANY WARRANTY; without even the implied warranty of
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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GNU General Public License for more details.
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You should have received a copy of the GNU General Public License
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along with this program. If not, see <http://www.gnu.org/licenses/>
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</license>
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<citations>
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Please consider citing the following works upon use of these data:
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1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
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J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
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2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
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J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
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</citations>
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<preamble>
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Def2-TZVP realspace grid (Bohr) for species Al
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sqr error : 7.364032138490654e-07
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penalty : 4.229096630724015e-19
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n points : 436
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</preamble>
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-1.562575826548632 -0.369193080622645 -10.09414150679611
|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
504
data/ri_rs_grid/Ar_def2-tzvp-rs.ion
Normal file
504
data/ri_rs_grid/Ar_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,504 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Ar
|
||||
sqr error : 1.140032672238465e-07
|
||||
penalty : 2.588648269155323e-21
|
||||
n points : 436
|
||||
</preamble>
|
||||
<grid_points>
|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
578
data/ri_rs_grid/As_def2-tzvp-rs.ion
Normal file
578
data/ri_rs_grid/As_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,578 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species As
|
||||
sqr error : 1.099973639285015e-06
|
||||
penalty : 4.931344536791888e-21
|
||||
n points : 536
|
||||
</preamble>
|
||||
<grid_points>
|
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||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
378
data/ri_rs_grid/B_def2-tzvp-rs.ion
Normal file
378
data/ri_rs_grid/B_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,378 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species B
|
||||
sqr error : 5.093481732788103e-07
|
||||
penalty : 1.99649606621379e-20
|
||||
n points : 336
|
||||
</preamble>
|
||||
<grid_points>
|
||||
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||||
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|
||||
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|
||||
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||||
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|
||||
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||||
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||||
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||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
378
data/ri_rs_grid/Be_def2-tzvp-rs.ion
Normal file
378
data/ri_rs_grid/Be_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,378 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Be
|
||||
sqr error : 1.165334819308465e-07
|
||||
penalty : 1.544079059037568e-17
|
||||
n points : 336
|
||||
</preamble>
|
||||
<grid_points>
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||||
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||||
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||||
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|
||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-1.885937867109258 1.39125826789391 -11.12409553320795
|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
578
data/ri_rs_grid/Br_def2-tzvp-rs.ion
Normal file
578
data/ri_rs_grid/Br_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,578 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Br
|
||||
sqr error : 1.684170327071221e-06
|
||||
penalty : 4.311178725059589e-22
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||||
n points : 536
|
||||
</preamble>
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||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
347
data/ri_rs_grid/C_cc-pvtz-rs.ion
Normal file
347
data/ri_rs_grid/C_cc-pvtz-rs.ion
Normal file
|
|
@ -0,0 +1,347 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
cc-pVTZ realspace grid (Bohr) for species C
|
||||
n points : 307
|
||||
</preamble>
|
||||
<grid_points>
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||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
378
data/ri_rs_grid/C_def2-tzvp-rs.ion
Normal file
378
data/ri_rs_grid/C_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,378 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species C
|
||||
sqr error : 3.335824633306928e-07
|
||||
penalty : 2.489128859765823e-22
|
||||
n points : 336
|
||||
</preamble>
|
||||
<grid_points>
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||||
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||||
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||||
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||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
578
data/ri_rs_grid/Ca_def2-tzvp-rs.ion
Normal file
578
data/ri_rs_grid/Ca_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,578 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Ca
|
||||
sqr error : 5.507020967393822e-07
|
||||
penalty : 1.476486646696034e-11
|
||||
n points : 536
|
||||
</preamble>
|
||||
<grid_points>
|
||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
478
data/ri_rs_grid/Cl_def2-tzvp-rs.ion
Normal file
478
data/ri_rs_grid/Cl_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,478 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Cl
|
||||
sqr error : 2.801276973767686e-07
|
||||
penalty : 4.423688063516513e-23
|
||||
n points : 436
|
||||
</preamble>
|
||||
<grid_points>
|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
578
data/ri_rs_grid/Co_def2-tzvp-rs.ion
Normal file
578
data/ri_rs_grid/Co_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,578 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Co
|
||||
sqr error : 2.21310626251597e-06
|
||||
penalty : 2.695765842013148e-20
|
||||
n points : 536
|
||||
</preamble>
|
||||
<grid_points>
|
||||
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|
||||
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|
||||
-0.01155247016785571 0.007888950285028701 0.006253445405786686
|
||||
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|
||||
-0.03380686504729463 -0.02906910239171884 -0.02611921007820876
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||||
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||||
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||||
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||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
578
data/ri_rs_grid/Cr_def2-tzvp-rs.ion
Normal file
578
data/ri_rs_grid/Cr_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,578 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Cr
|
||||
sqr error : 7.371668947676666e-06
|
||||
penalty : 1.318999393925844e-13
|
||||
n points : 536
|
||||
</preamble>
|
||||
<grid_points>
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-0.03381453659337393 -0.07729580605798375 -14.05503039930639
|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
578
data/ri_rs_grid/Cu_def2-tzvp-rs.ion
Normal file
578
data/ri_rs_grid/Cu_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,578 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Cu
|
||||
sqr error : 3.270393306629847e-06
|
||||
penalty : 5.413075276743474e-20
|
||||
n points : 536
|
||||
</preamble>
|
||||
<grid_points>
|
||||
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|
||||
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|
||||
-0.08067855073428219 0.01413396070820312 -0.00897526879356551
|
||||
0.03122827870114172 -0.02540152251681444 -0.02444607724640848
|
||||
0.000377597107695648 0.002678199720910992 0.01940404436808569
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||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
378
data/ri_rs_grid/F_def2-tzvp-rs.ion
Normal file
378
data/ri_rs_grid/F_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,378 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species F
|
||||
sqr error : 1.905526737366385e-07
|
||||
penalty : 3.08784157932398e-13
|
||||
n points : 336
|
||||
</preamble>
|
||||
<grid_points>
|
||||
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578
data/ri_rs_grid/Fe_def2-tzvp-rs.ion
Normal file
578
data/ri_rs_grid/Fe_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,578 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Fe
|
||||
sqr error : 2.555759483796505e-06
|
||||
penalty : 2.492057054292137e-19
|
||||
n points : 536
|
||||
</preamble>
|
||||
<grid_points>
|
||||
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||||
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||||
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||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
579
data/ri_rs_grid/Ga_def2-tzvp-rs.ion
Normal file
579
data/ri_rs_grid/Ga_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,579 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Ga
|
||||
sqr error : 1.523424817597176e-06
|
||||
penalty : 1.926409282549976e-18
|
||||
n points : 536
|
||||
</preamble>
|
||||
<grid_points>
|
||||
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||||
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578
data/ri_rs_grid/Ge_def2-tzvp-rs.ion
Normal file
578
data/ri_rs_grid/Ge_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,578 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Ge
|
||||
sqr error : 1.457531589885463e-06
|
||||
penalty : 1.191434687369119e-19
|
||||
n points : 536
|
||||
</preamble>
|
||||
<grid_points>
|
||||
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||||
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||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
207
data/ri_rs_grid/H_cc-pvtz-rs.ion
Normal file
207
data/ri_rs_grid/H_cc-pvtz-rs.ion
Normal file
|
|
@ -0,0 +1,207 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
cc-pVTZ realspace grid (Bohr) for species H
|
||||
n points : 167
|
||||
</preamble>
|
||||
<grid_points>
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
178
data/ri_rs_grid/H_def2-tzvp-rs.ion
Normal file
178
data/ri_rs_grid/H_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,178 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species H
|
||||
sqr error : 6.239134422007024e-07
|
||||
penalty : 9.830708520256151e-23
|
||||
n points : 136
|
||||
</preamble>
|
||||
<grid_points>
|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
0.5074704985894842 -0.1886430394326983 -7.11743012671049
|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
142
data/ri_rs_grid/He_def2-tzvp-rs.ion
Normal file
142
data/ri_rs_grid/He_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,142 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species He
|
||||
sqr error : 7.129826117273749e-11
|
||||
penalty : 1.24523219212567e-24
|
||||
n points : 100
|
||||
</preamble>
|
||||
<grid_points>
|
||||
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||||
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||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
578
data/ri_rs_grid/K_def2-tzvp-rs.ion
Normal file
578
data/ri_rs_grid/K_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,578 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species K
|
||||
sqr error : 8.2775752285118e-07
|
||||
penalty : 3.055128599458185e-09
|
||||
n points : 536
|
||||
</preamble>
|
||||
<grid_points>
|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
578
data/ri_rs_grid/Kr_def2-tzvp-rs.ion
Normal file
578
data/ri_rs_grid/Kr_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,578 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Kr
|
||||
sqr error : 1.403546394278328e-06
|
||||
penalty : 8.56083150815702e-23
|
||||
n points : 536
|
||||
</preamble>
|
||||
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||||
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||||
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||||
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|
||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
378
data/ri_rs_grid/Li_def2-tzvp-rs.ion
Normal file
378
data/ri_rs_grid/Li_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,378 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Li
|
||||
sqr error : 5.964157912458536e-08
|
||||
penalty : 1.253813099780261e-15
|
||||
n points : 336
|
||||
</preamble>
|
||||
<grid_points>
|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-0.7129459043290624 -2.167908234792673 -12.33979639027452
|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
478
data/ri_rs_grid/Mg_def2-tzvp-rs.ion
Normal file
478
data/ri_rs_grid/Mg_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,478 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Mg
|
||||
sqr error : 2.262625986307351e-07
|
||||
penalty : 2.880870490360346e-16
|
||||
n points : 436
|
||||
</preamble>
|
||||
<grid_points>
|
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
578
data/ri_rs_grid/Mn_def2-tzvp-rs.ion
Normal file
578
data/ri_rs_grid/Mn_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,578 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Mn
|
||||
sqr error : 3.740612286493354e-06
|
||||
penalty : 9.881407739027829e-19
|
||||
n points : 536
|
||||
</preamble>
|
||||
<grid_points>
|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
351
data/ri_rs_grid/N_cc-pvtz-rs.ion
Normal file
351
data/ri_rs_grid/N_cc-pvtz-rs.ion
Normal file
|
|
@ -0,0 +1,351 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
cc-pVTZ realspace grid (Bohr) for species N
|
||||
n points : 311
|
||||
</preamble>
|
||||
<grid_points>
|
||||
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||||
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||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
378
data/ri_rs_grid/N_def2-tzvp-rs.ion
Normal file
378
data/ri_rs_grid/N_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,378 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species N
|
||||
sqr error : 2.224557387660477e-07
|
||||
penalty : 2.418029191194954e-23
|
||||
n points : 336
|
||||
</preamble>
|
||||
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||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
478
data/ri_rs_grid/Na_def2-tzvp-rs.ion
Normal file
478
data/ri_rs_grid/Na_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,478 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Na
|
||||
sqr error : 1.392220114598853e-06
|
||||
penalty : 5.036174096426124e-12
|
||||
n points : 436
|
||||
</preamble>
|
||||
<grid_points>
|
||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
378
data/ri_rs_grid/Ne_def2-tzvp-rs.ion
Normal file
378
data/ri_rs_grid/Ne_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,378 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Ne
|
||||
sqr error : 1.3620207246701e-07
|
||||
penalty : 3.181518999430428e-24
|
||||
n points : 336
|
||||
</preamble>
|
||||
<grid_points>
|
||||
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|
||||
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|
||||
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||||
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||||
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||||
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|
||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
578
data/ri_rs_grid/Ni_def2-tzvp-rs.ion
Normal file
578
data/ri_rs_grid/Ni_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,578 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Ni
|
||||
sqr error : 2.647528625046916e-06
|
||||
penalty : 1.614204889432876e-20
|
||||
n points : 536
|
||||
</preamble>
|
||||
<grid_points>
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||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
347
data/ri_rs_grid/O_cc-pvtz-rs.ion
Normal file
347
data/ri_rs_grid/O_cc-pvtz-rs.ion
Normal file
|
|
@ -0,0 +1,347 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
cc-pVTZ realspace grid (Bohr) for species O
|
||||
n points : 307
|
||||
</preamble>
|
||||
<grid_points>
|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
0.000000000000000 3.773414304495510 0.000000000000000
|
||||
0.000000000000000 -3.773414304495510 0.000000000000000
|
||||
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|
||||
0.000000000000000 0.000000000000000 -3.773414304495510
|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
378
data/ri_rs_grid/O_def2-tzvp-rs.ion
Normal file
378
data/ri_rs_grid/O_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,378 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species O
|
||||
sqr error : 1.912706395193975e-07
|
||||
penalty : 1.046304074122047e-23
|
||||
n points : 336
|
||||
</preamble>
|
||||
<grid_points>
|
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||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
478
data/ri_rs_grid/P_def2-tzvp-rs.ion
Normal file
478
data/ri_rs_grid/P_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,478 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species P
|
||||
sqr error : 3.970404726653923e-07
|
||||
penalty : 1.029432856974827e-21
|
||||
n points : 436
|
||||
</preamble>
|
||||
<grid_points>
|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
478
data/ri_rs_grid/S_def2-tzvp-rs.ion
Normal file
478
data/ri_rs_grid/S_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,478 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species S
|
||||
sqr error : 3.481940170325865e-07
|
||||
penalty : 1.764815475067679e-22
|
||||
n points : 436
|
||||
</preamble>
|
||||
<grid_points>
|
||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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|
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||||
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||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
578
data/ri_rs_grid/Sc_def2-tzvp-rs.ion
Normal file
578
data/ri_rs_grid/Sc_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,578 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Sc
|
||||
sqr error : 1.133372896750756e-05
|
||||
penalty : 7.640290703747398e-16
|
||||
n points : 536
|
||||
</preamble>
|
||||
<grid_points>
|
||||
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||||
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||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
578
data/ri_rs_grid/Se_def2-tzvp-rs.ion
Normal file
578
data/ri_rs_grid/Se_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,578 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Se
|
||||
sqr error : 1.701416335137191e-06
|
||||
penalty : 1.247886546055461e-21
|
||||
n points : 536
|
||||
</preamble>
|
||||
<grid_points>
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||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
478
data/ri_rs_grid/Si_def2-tzvp-rs.ion
Normal file
478
data/ri_rs_grid/Si_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,478 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Si
|
||||
sqr error : 6.5549701863901e-07
|
||||
penalty : 1.298504805298235e-20
|
||||
n points : 436
|
||||
</preamble>
|
||||
<grid_points>
|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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||||
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|
||||
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||||
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||||
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
578
data/ri_rs_grid/Ti_def2-tzvp-rs.ion
Normal file
578
data/ri_rs_grid/Ti_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,578 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Ti
|
||||
sqr error : 7.296856210926962e-06
|
||||
penalty : 1.26922130095924e-10
|
||||
n points : 536
|
||||
</preamble>
|
||||
<grid_points>
|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
578
data/ri_rs_grid/V_def2-tzvp-rs.ion
Normal file
578
data/ri_rs_grid/V_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,578 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species V
|
||||
sqr error : 4.530789735990641e-06
|
||||
penalty : 5.045395350922558e-15
|
||||
n points : 536
|
||||
</preamble>
|
||||
<grid_points>
|
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||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
578
data/ri_rs_grid/Zn_def2-tzvp-rs.ion
Normal file
578
data/ri_rs_grid/Zn_def2-tzvp-rs.ion
Normal file
|
|
@ -0,0 +1,578 @@
|
|||
R"(
|
||||
<license>
|
||||
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 <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
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
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Zn
|
||||
sqr error : 4.958539089302414e-06
|
||||
penalty : 1.637043536918801e-18
|
||||
n points : 536
|
||||
</preamble>
|
||||
<grid_points>
|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
-1.860263927074104 1.371760595682067 -4.063701795906377
|
||||
-1.572776877908603 -1.734887217110729 4.038723971443022
|
||||
-1.214248501816173 -1.795896155062354 -3.967396047647481
|
||||
1.403055972192321 4.013730810128 1.834237163429189
|
||||
1.591391885370516 -4.003972165608522 1.600095945512384
|
||||
1.760150932363817 4.060067229892757 -1.553551572732982
|
||||
1.486885928395645 -4.153317089914126 -1.735166485533296
|
||||
-1.763297882039253 3.918072467666107 1.568199615004214
|
||||
-1.472160671878601 -3.785193619200989 1.675710334167797
|
||||
-1.834217094521542 3.933962809745036 -1.496323675485212
|
||||
-1.975053312847227 -3.929631369292355 -1.342080282677174
|
||||
4.01054422601348 1.736957547721679 1.578622651332246
|
||||
-3.968403366973091 1.495297268892812 1.944753065213317
|
||||
3.987472320458488 1.5465183789797 -1.823987767068794
|
||||
-3.924016759729121 1.830455970760811 -1.205360499640471
|
||||
3.922578362966568 -1.641327750710083 1.62427625325006
|
||||
-4.002947984017657 -1.781154659907269 1.528522419458697
|
||||
3.912222847896108 -1.612139353998889 -1.257330000373106
|
||||
-3.941079978045241 -1.153432064538996 -2.037214558346945
|
||||
5.506046325256641 0.1614110365200662 -0.1896073275629489
|
||||
-5.485131171353012 -0.1991811017249367 -0.04590029331892386
|
||||
0.2593008215831049 5.497755714618976 -0.1301363841313688
|
||||
-0.2042927909840825 -5.425108899910065 0.5224351096200869
|
||||
-0.2242703830336583 0.129352957559245 5.561832700016622
|
||||
0.3447405958056801 -0.2941852171940201 -5.471808101825317
|
||||
3.085842587333669 3.271694795196851 3.317263741560947
|
||||
2.899683907546729 2.984732268310841 -3.53469710906036
|
||||
3.412542673672506 -3.141662512008137 3.090239054639584
|
||||
3.200980796137711 -2.697804103405031 -3.229440883994006
|
||||
-2.801556763735424 3.171088580197056 3.53322224935411
|
||||
-3.083689428048193 3.292342954690186 -3.273774940146596
|
||||
-3.109698351122938 -3.362737229429642 3.04592134692327
|
||||
-2.890907348310936 -3.424034116523278 -3.086468480279665
|
||||
0.3243873365468015 4.696921916307602 4.449259106364303
|
||||
0.2673410118311617 4.611733118275268 -4.474040953702432
|
||||
0.06730390135950029 -4.553800092304966 4.491325620979032
|
||||
0.09944569661044439 -4.459056061729704 -4.573535589605186
|
||||
4.461536582000733 -0.08003994539314291 4.550282170721765
|
||||
4.558732294838135 0.174333239481218 -4.633399926231521
|
||||
-4.779073497666615 -0.1815741657854315 4.199294354624473
|
||||
-4.621867728464688 0.04117691368726852 -4.371302710885639
|
||||
4.54129771788887 4.519748122623323 -0.2594606727007703
|
||||
4.40035567257857 -4.456752632403403 -0.7223434875269689
|
||||
-4.500869534598049 4.460368829311376 0.3079114194902371
|
||||
-4.425067452007666 -4.658499985524238 -0.38632598963499
|
||||
7.522594801550757 0.2707159101201789 0.1436897952116092
|
||||
-7.541406046178199 -0.2675864233985522 0.3621551624409287
|
||||
0.005758645631713264 7.52480138716892 -0.1109639121140907
|
||||
0.2985182025780574 -7.408855873312224 -0.115425736812445
|
||||
-0.4149538355895847 -0.09922329808504081 7.377990638727385
|
||||
-0.3451631479054952 0.1777818578662577 -7.502950066683494
|
||||
4.929468558705389 4.530126305311756 5.111099632710238
|
||||
4.875727976194552 5.354449317291429 -4.781618038615593
|
||||
4.917898936889276 -4.696841192687184 4.630797403513244
|
||||
4.988252466384429 -4.486949833870764 -5.26177264676513
|
||||
-4.38176042837896 4.742425085827112 5.26424804411213
|
||||
-5.215512066040349 4.785701157774978 -4.542665586438484
|
||||
-4.466656174651559 -5.084630107637983 4.712187218858792
|
||||
-4.899333735062941 -4.997994233295488 -4.670270651824824
|
||||
10.86991670689241 0.1391780437297939 0.7860643080387013
|
||||
-10.65689665806456 -0.7440402507131841 0.593984409560863
|
||||
-0.8033271665252769 10.69140673137945 0.7503813849057398
|
||||
0.256041038718171 -10.52098712749674 0.2599750277825297
|
||||
-0.4176124036263015 -0.6245174510053049 10.46425365459058
|
||||
-0.588223428556631 0.004405065260799467 -10.77384183191158
|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
@ -222,6 +222,7 @@ list(
|
|||
gw_main.F
|
||||
gw_large_cell_gamma.F
|
||||
gw_small_cell_full_kp.F
|
||||
gw_large_cell_gamma_ri_rs.F
|
||||
post_scf_bandstructure_types.F
|
||||
post_scf_bandstructure_utils.F
|
||||
gw_utils.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
|
||||
|
||||
|
|
|
|||
1619
src/gw_large_cell_gamma_ri_rs.F
Normal file
1619
src/gw_large_cell_gamma_ri_rs.F
Normal file
File diff suppressed because it is too large
Load diff
|
|
@ -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)
|
||||
|
|
|
|||
|
|
@ -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)"
|
||||
|
|
|
|||
|
|
@ -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, &
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
|
|
|||
|
|
@ -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)
|
||||
|
|
|
|||
|
|
@ -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)
|
||||
|
|
|
|||
|
|
@ -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)
|
||||
|
|
|
|||
79
tests/QS/regtest-gw-realspace/01_RIRS_G0W0_PBE_H2O.inp
Normal file
79
tests/QS/regtest-gw-realspace/01_RIRS_G0W0_PBE_H2O.inp
Normal file
|
|
@ -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
|
||||
90
tests/QS/regtest-gw-realspace/02_RIRS_G0W0_PBE0_H2O.inp
Normal file
90
tests/QS/regtest-gw-realspace/02_RIRS_G0W0_PBE0_H2O.inp
Normal file
|
|
@ -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
|
||||
91
tests/QS/regtest-gw-realspace/03_RIRS_G0W0_PBE0_O2.inp
Normal file
91
tests/QS/regtest-gw-realspace/03_RIRS_G0W0_PBE0_O2.inp
Normal file
|
|
@ -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
|
||||
79
tests/QS/regtest-gw-realspace/04_RIRS_G0W0_GPW_PBE_H2O.inp
Normal file
79
tests/QS/regtest-gw-realspace/04_RIRS_G0W0_GPW_PBE_H2O.inp
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
45
tests/QS/regtest-gw-realspace/REGTEST_BASIS
Normal file
45
tests/QS/regtest-gw-realspace/REGTEST_BASIS
Normal file
|
|
@ -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 1.0000000000
|
||||
|
||||
|
||||
Binary file not shown.
21
tests/QS/regtest-gw-realspace/TEST_FILES.toml
Normal file
21
tests/QS/regtest-gw-realspace/TEST_FILES.toml
Normal file
|
|
@ -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
|
||||
|
|
@ -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
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue