diff --git a/data/ri_rs_grid/Al_def2-tzvp-rs.ion b/data/ri_rs_grid/Al_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..a2430b4e8e
--- /dev/null
+++ b/data/ri_rs_grid/Al_def2-tzvp-rs.ion
@@ -0,0 +1,478 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species Al
+ sqr error : 7.364032138490654e-07
+ penalty : 4.229096630724015e-19
+ n points : 436
+
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+
diff --git a/data/ri_rs_grid/Ar_def2-tzvp-rs.ion b/data/ri_rs_grid/Ar_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..8076d8dad9
--- /dev/null
+++ b/data/ri_rs_grid/Ar_def2-tzvp-rs.ion
@@ -0,0 +1,504 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species Ar
+ sqr error : 1.140032672238465e-07
+ penalty : 2.588648269155323e-21
+ n points : 436
+
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+
diff --git a/data/ri_rs_grid/As_def2-tzvp-rs.ion b/data/ri_rs_grid/As_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..fad09885f7
--- /dev/null
+++ b/data/ri_rs_grid/As_def2-tzvp-rs.ion
@@ -0,0 +1,578 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species As
+ sqr error : 1.099973639285015e-06
+ penalty : 4.931344536791888e-21
+ n points : 536
+
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+
diff --git a/data/ri_rs_grid/B_def2-tzvp-rs.ion b/data/ri_rs_grid/B_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..cc36e2f8cb
--- /dev/null
+++ b/data/ri_rs_grid/B_def2-tzvp-rs.ion
@@ -0,0 +1,378 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species B
+ sqr error : 5.093481732788103e-07
+ penalty : 1.99649606621379e-20
+ n points : 336
+
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+
diff --git a/data/ri_rs_grid/Be_def2-tzvp-rs.ion b/data/ri_rs_grid/Be_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..2fcdaf0806
--- /dev/null
+++ b/data/ri_rs_grid/Be_def2-tzvp-rs.ion
@@ -0,0 +1,378 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species Be
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+)"
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+
diff --git a/data/ri_rs_grid/Br_def2-tzvp-rs.ion b/data/ri_rs_grid/Br_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..37bda52ee1
--- /dev/null
+++ b/data/ri_rs_grid/Br_def2-tzvp-rs.ion
@@ -0,0 +1,578 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species Br
+ sqr error : 1.684170327071221e-06
+ penalty : 4.311178725059589e-22
+ n points : 536
+
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diff --git a/data/ri_rs_grid/C_cc-pvtz-rs.ion b/data/ri_rs_grid/C_cc-pvtz-rs.ion
new file mode 100644
index 0000000000..5843455836
--- /dev/null
+++ b/data/ri_rs_grid/C_cc-pvtz-rs.ion
@@ -0,0 +1,347 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ cc-pVTZ realspace grid (Bohr) for species C
+ n points : 307
+
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diff --git a/data/ri_rs_grid/C_def2-tzvp-rs.ion b/data/ri_rs_grid/C_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..3059b652e8
--- /dev/null
+++ b/data/ri_rs_grid/C_def2-tzvp-rs.ion
@@ -0,0 +1,378 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species C
+ sqr error : 3.335824633306928e-07
+ penalty : 2.489128859765823e-22
+ n points : 336
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+
+
+
diff --git a/data/ri_rs_grid/Ca_def2-tzvp-rs.ion b/data/ri_rs_grid/Ca_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..323e9a7e31
--- /dev/null
+++ b/data/ri_rs_grid/Ca_def2-tzvp-rs.ion
@@ -0,0 +1,578 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species Ca
+ sqr error : 5.507020967393822e-07
+ penalty : 1.476486646696034e-11
+ n points : 536
+
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+
+
+
diff --git a/data/ri_rs_grid/Cl_def2-tzvp-rs.ion b/data/ri_rs_grid/Cl_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..79edfdd88b
--- /dev/null
+++ b/data/ri_rs_grid/Cl_def2-tzvp-rs.ion
@@ -0,0 +1,478 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species Cl
+ sqr error : 2.801276973767686e-07
+ penalty : 4.423688063516513e-23
+ n points : 436
+
+
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+
diff --git a/data/ri_rs_grid/Co_def2-tzvp-rs.ion b/data/ri_rs_grid/Co_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..b23817985f
--- /dev/null
+++ b/data/ri_rs_grid/Co_def2-tzvp-rs.ion
@@ -0,0 +1,578 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species Co
+ sqr error : 2.21310626251597e-06
+ penalty : 2.695765842013148e-20
+ n points : 536
+
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+)"
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+
+
+
diff --git a/data/ri_rs_grid/Cr_def2-tzvp-rs.ion b/data/ri_rs_grid/Cr_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..302185a7c3
--- /dev/null
+++ b/data/ri_rs_grid/Cr_def2-tzvp-rs.ion
@@ -0,0 +1,578 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species Cr
+ sqr error : 7.371668947676666e-06
+ penalty : 1.318999393925844e-13
+ n points : 536
+
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+
diff --git a/data/ri_rs_grid/Cu_def2-tzvp-rs.ion b/data/ri_rs_grid/Cu_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..6179960eae
--- /dev/null
+++ b/data/ri_rs_grid/Cu_def2-tzvp-rs.ion
@@ -0,0 +1,578 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species Cu
+ sqr error : 3.270393306629847e-06
+ penalty : 5.413075276743474e-20
+ n points : 536
+
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+
diff --git a/data/ri_rs_grid/F_def2-tzvp-rs.ion b/data/ri_rs_grid/F_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..15433ba3ae
--- /dev/null
+++ b/data/ri_rs_grid/F_def2-tzvp-rs.ion
@@ -0,0 +1,378 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species F
+ sqr error : 1.905526737366385e-07
+ penalty : 3.08784157932398e-13
+ n points : 336
+
+
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+)"
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+
+
+
diff --git a/data/ri_rs_grid/Fe_def2-tzvp-rs.ion b/data/ri_rs_grid/Fe_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..4b6bfa1a55
--- /dev/null
+++ b/data/ri_rs_grid/Fe_def2-tzvp-rs.ion
@@ -0,0 +1,578 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species Fe
+ sqr error : 2.555759483796505e-06
+ penalty : 2.492057054292137e-19
+ n points : 536
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+)"
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+
diff --git a/data/ri_rs_grid/Ga_def2-tzvp-rs.ion b/data/ri_rs_grid/Ga_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..71c5298781
--- /dev/null
+++ b/data/ri_rs_grid/Ga_def2-tzvp-rs.ion
@@ -0,0 +1,579 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species Ga
+ sqr error : 1.523424817597176e-06
+ penalty : 1.926409282549976e-18
+ n points : 536
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+
diff --git a/data/ri_rs_grid/Ge_def2-tzvp-rs.ion b/data/ri_rs_grid/Ge_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..5549fe86ce
--- /dev/null
+++ b/data/ri_rs_grid/Ge_def2-tzvp-rs.ion
@@ -0,0 +1,578 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species Ge
+ sqr error : 1.457531589885463e-06
+ penalty : 1.191434687369119e-19
+ n points : 536
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diff --git a/data/ri_rs_grid/H_cc-pvtz-rs.ion b/data/ri_rs_grid/H_cc-pvtz-rs.ion
new file mode 100644
index 0000000000..b7bc65de63
--- /dev/null
+++ b/data/ri_rs_grid/H_cc-pvtz-rs.ion
@@ -0,0 +1,207 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ cc-pVTZ realspace grid (Bohr) for species H
+ n points : 167
+
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+-2.628952106496930 2.628952106496930 2.628952106496930
+-2.628952106496930 2.628952106496930 -2.628952106496930
+-2.628952106496930 -2.628952106496930 2.628952106496930
+-2.628952106496930 -2.628952106496930 -2.628952106496930
+
+)"
+
+
+
+
diff --git a/data/ri_rs_grid/H_def2-tzvp-rs.ion b/data/ri_rs_grid/H_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..5594c318cf
--- /dev/null
+++ b/data/ri_rs_grid/H_def2-tzvp-rs.ion
@@ -0,0 +1,178 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species H
+ sqr error : 6.239134422007024e-07
+ penalty : 9.830708520256151e-23
+ n points : 136
+
+
+ -0.2954148854501534 -0.1335642491691153 0.05068066035374287
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+ 7.023557063449501 -1.268441622108083 0.7327315371929585
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+ 0.5074704985894842 -0.1886430394326983 -7.11743012671049
+
+)"
+
+
+
+
diff --git a/data/ri_rs_grid/He_def2-tzvp-rs.ion b/data/ri_rs_grid/He_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..a2bc8b99a8
--- /dev/null
+++ b/data/ri_rs_grid/He_def2-tzvp-rs.ion
@@ -0,0 +1,142 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species He
+ sqr error : 7.129826117273749e-11
+ penalty : 1.24523219212567e-24
+ n points : 100
+
+
+ -0.001670009413897497 0.0001232793791388136 -0.001126615121325596
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+
+)"
+
+
+
+
diff --git a/data/ri_rs_grid/K_def2-tzvp-rs.ion b/data/ri_rs_grid/K_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..70199e0fb2
--- /dev/null
+++ b/data/ri_rs_grid/K_def2-tzvp-rs.ion
@@ -0,0 +1,578 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species K
+ sqr error : 8.2775752285118e-07
+ penalty : 3.055128599458185e-09
+ n points : 536
+
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+)"
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+
+
+
diff --git a/data/ri_rs_grid/Kr_def2-tzvp-rs.ion b/data/ri_rs_grid/Kr_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..364eb03e86
--- /dev/null
+++ b/data/ri_rs_grid/Kr_def2-tzvp-rs.ion
@@ -0,0 +1,578 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species Kr
+ sqr error : 1.403546394278328e-06
+ penalty : 8.56083150815702e-23
+ n points : 536
+
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+)"
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+
+
+
diff --git a/data/ri_rs_grid/Li_def2-tzvp-rs.ion b/data/ri_rs_grid/Li_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..3aa942d1d0
--- /dev/null
+++ b/data/ri_rs_grid/Li_def2-tzvp-rs.ion
@@ -0,0 +1,378 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species Li
+ sqr error : 5.964157912458536e-08
+ penalty : 1.253813099780261e-15
+ n points : 336
+
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+
diff --git a/data/ri_rs_grid/Mg_def2-tzvp-rs.ion b/data/ri_rs_grid/Mg_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..78a550b323
--- /dev/null
+++ b/data/ri_rs_grid/Mg_def2-tzvp-rs.ion
@@ -0,0 +1,478 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species Mg
+ sqr error : 2.262625986307351e-07
+ penalty : 2.880870490360346e-16
+ n points : 436
+
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+
diff --git a/data/ri_rs_grid/Mn_def2-tzvp-rs.ion b/data/ri_rs_grid/Mn_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..9613f20dcc
--- /dev/null
+++ b/data/ri_rs_grid/Mn_def2-tzvp-rs.ion
@@ -0,0 +1,578 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species Mn
+ sqr error : 3.740612286493354e-06
+ penalty : 9.881407739027829e-19
+ n points : 536
+
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diff --git a/data/ri_rs_grid/N_cc-pvtz-rs.ion b/data/ri_rs_grid/N_cc-pvtz-rs.ion
new file mode 100644
index 0000000000..07c674cc27
--- /dev/null
+++ b/data/ri_rs_grid/N_cc-pvtz-rs.ion
@@ -0,0 +1,351 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ cc-pVTZ realspace grid (Bohr) for species N
+ n points : 311
+
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diff --git a/data/ri_rs_grid/N_def2-tzvp-rs.ion b/data/ri_rs_grid/N_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..ee37b6c280
--- /dev/null
+++ b/data/ri_rs_grid/N_def2-tzvp-rs.ion
@@ -0,0 +1,378 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species N
+ sqr error : 2.224557387660477e-07
+ penalty : 2.418029191194954e-23
+ n points : 336
+
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+
+
+
diff --git a/data/ri_rs_grid/Na_def2-tzvp-rs.ion b/data/ri_rs_grid/Na_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..a6d9e0e57a
--- /dev/null
+++ b/data/ri_rs_grid/Na_def2-tzvp-rs.ion
@@ -0,0 +1,478 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species Na
+ sqr error : 1.392220114598853e-06
+ penalty : 5.036174096426124e-12
+ n points : 436
+
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+
diff --git a/data/ri_rs_grid/Ne_def2-tzvp-rs.ion b/data/ri_rs_grid/Ne_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..5c78f5abce
--- /dev/null
+++ b/data/ri_rs_grid/Ne_def2-tzvp-rs.ion
@@ -0,0 +1,378 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species Ne
+ sqr error : 1.3620207246701e-07
+ penalty : 3.181518999430428e-24
+ n points : 336
+
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+
+
+
diff --git a/data/ri_rs_grid/Ni_def2-tzvp-rs.ion b/data/ri_rs_grid/Ni_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..d31c75645a
--- /dev/null
+++ b/data/ri_rs_grid/Ni_def2-tzvp-rs.ion
@@ -0,0 +1,578 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species Ni
+ sqr error : 2.647528625046916e-06
+ penalty : 1.614204889432876e-20
+ n points : 536
+
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+
diff --git a/data/ri_rs_grid/O_cc-pvtz-rs.ion b/data/ri_rs_grid/O_cc-pvtz-rs.ion
new file mode 100644
index 0000000000..f3eb3957bd
--- /dev/null
+++ b/data/ri_rs_grid/O_cc-pvtz-rs.ion
@@ -0,0 +1,347 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ cc-pVTZ realspace grid (Bohr) for species O
+ n points : 307
+
+
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diff --git a/data/ri_rs_grid/O_def2-tzvp-rs.ion b/data/ri_rs_grid/O_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..c331728721
--- /dev/null
+++ b/data/ri_rs_grid/O_def2-tzvp-rs.ion
@@ -0,0 +1,378 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species O
+ sqr error : 1.912706395193975e-07
+ penalty : 1.046304074122047e-23
+ n points : 336
+
+
+ -0.0282543752909439 -0.06162595956582113 0.01086244708695958
+ 0.08148587550779751 -0.01381917563763319 0.005786859696315968
+ -0.002032137266880803 -0.01883923703323161 -0.01649977840917437
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+
diff --git a/data/ri_rs_grid/P_def2-tzvp-rs.ion b/data/ri_rs_grid/P_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..747a5c1569
--- /dev/null
+++ b/data/ri_rs_grid/P_def2-tzvp-rs.ion
@@ -0,0 +1,478 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species P
+ sqr error : 3.970404726653923e-07
+ penalty : 1.029432856974827e-21
+ n points : 436
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+
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+
diff --git a/data/ri_rs_grid/S_def2-tzvp-rs.ion b/data/ri_rs_grid/S_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..9fdb58d179
--- /dev/null
+++ b/data/ri_rs_grid/S_def2-tzvp-rs.ion
@@ -0,0 +1,478 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species S
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+ penalty : 1.764815475067679e-22
+ n points : 436
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+
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+
diff --git a/data/ri_rs_grid/Sc_def2-tzvp-rs.ion b/data/ri_rs_grid/Sc_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..d92d2ff47b
--- /dev/null
+++ b/data/ri_rs_grid/Sc_def2-tzvp-rs.ion
@@ -0,0 +1,578 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species Sc
+ sqr error : 1.133372896750756e-05
+ penalty : 7.640290703747398e-16
+ n points : 536
+
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+
diff --git a/data/ri_rs_grid/Se_def2-tzvp-rs.ion b/data/ri_rs_grid/Se_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..46db7506e3
--- /dev/null
+++ b/data/ri_rs_grid/Se_def2-tzvp-rs.ion
@@ -0,0 +1,578 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species Se
+ sqr error : 1.701416335137191e-06
+ penalty : 1.247886546055461e-21
+ n points : 536
+
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+)"
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+
+
+
diff --git a/data/ri_rs_grid/Si_def2-tzvp-rs.ion b/data/ri_rs_grid/Si_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..57e2c20ac1
--- /dev/null
+++ b/data/ri_rs_grid/Si_def2-tzvp-rs.ion
@@ -0,0 +1,478 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species Si
+ sqr error : 6.5549701863901e-07
+ penalty : 1.298504805298235e-20
+ n points : 436
+
+
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+
diff --git a/data/ri_rs_grid/Ti_def2-tzvp-rs.ion b/data/ri_rs_grid/Ti_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..0e78784870
--- /dev/null
+++ b/data/ri_rs_grid/Ti_def2-tzvp-rs.ion
@@ -0,0 +1,578 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species Ti
+ sqr error : 7.296856210926962e-06
+ penalty : 1.26922130095924e-10
+ n points : 536
+
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+
diff --git a/data/ri_rs_grid/V_def2-tzvp-rs.ion b/data/ri_rs_grid/V_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..1512f9b143
--- /dev/null
+++ b/data/ri_rs_grid/V_def2-tzvp-rs.ion
@@ -0,0 +1,578 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species V
+ sqr error : 4.530789735990641e-06
+ penalty : 5.045395350922558e-15
+ n points : 536
+
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+
diff --git a/data/ri_rs_grid/Zn_def2-tzvp-rs.ion b/data/ri_rs_grid/Zn_def2-tzvp-rs.ion
new file mode 100644
index 0000000000..72140cfb31
--- /dev/null
+++ b/data/ri_rs_grid/Zn_def2-tzvp-rs.ion
@@ -0,0 +1,578 @@
+R"(
+
+beDeft - a general framework for molecular all electron calculation.
+
+Copyright (C) 2018 Ivan Duchemin.
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 3 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with this program. If not, see
+
+
+Please consider citing the following works upon use of these data:
+
+1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
+ J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
+
+2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
+ J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
+
+
+
+ Def2-TZVP realspace grid (Bohr) for species Zn
+ sqr error : 4.958539089302414e-06
+ penalty : 1.637043536918801e-18
+ n points : 536
+
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+
+)"
+
+
+
+
diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
index dcc7822842..f7db346ef2 100644
--- a/src/CMakeLists.txt
+++ b/src/CMakeLists.txt
@@ -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
diff --git a/src/gw_large_cell_gamma.F b/src/gw_large_cell_gamma.F
index 4157769033..e735948548 100644
--- a/src/gw_large_cell_gamma.F
+++ b/src/gw_large_cell_gamma.F
@@ -97,7 +97,10 @@ MODULE gw_large_cell_gamma
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'gw_large_cell_gamma'
PUBLIC :: gw_calc_large_cell_Gamma, &
- compute_3c_integrals
+ compute_3c_integrals, G_occ_vir, fm_read, write_matrix, &
+ fill_fm_Sigma_c_Gamma_time, delete_unnecessary_files, &
+ multiply_fm_W_MIC_time_with_Minv_Gamma, &
+ get_W_MIC, compute_QP_energies
CONTAINS
diff --git a/src/gw_large_cell_gamma_ri_rs.F b/src/gw_large_cell_gamma_ri_rs.F
new file mode 100644
index 0000000000..6c2054fdd3
--- /dev/null
+++ b/src/gw_large_cell_gamma_ri_rs.F
@@ -0,0 +1,1619 @@
+!--------------------------------------------------------------------------------------------------!
+! CP2K: A general program to perform molecular dynamics simulations !
+! Copyright 2000-2026 CP2K developers group !
+! !
+! SPDX-License-Identifier: GPL-2.0-or-later !
+!--------------------------------------------------------------------------------------------------!
+
+! **************************************************************************************************
+!> \brief GW using RI-RS Approximation
+!> \par History
+!> 04.2026 created [Ritaj Tyagi]
+! **************************************************************************************************
+MODULE gw_large_cell_Gamma_ri_rs
+ USE atomic_kind_types, ONLY: atomic_kind_type
+ USE basis_set_types, ONLY: gto_basis_set_type
+ USE cell_types, ONLY: cell_type,&
+ pbc
+ USE cp_dbcsr_api, ONLY: &
+ dbcsr_add, dbcsr_binary_read, dbcsr_binary_write, dbcsr_copy, dbcsr_create, &
+ dbcsr_distribution_get, dbcsr_distribution_new, dbcsr_distribution_release, &
+ dbcsr_distribution_type, dbcsr_finalize, dbcsr_get_block_p, dbcsr_get_info, &
+ dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
+ dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, dbcsr_p_type, dbcsr_put_block, &
+ dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry
+ USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
+ copy_fm_to_dbcsr,&
+ dbcsr_deallocate_matrix_set
+ USE cp_files, ONLY: close_file,&
+ open_file
+ USE cp_fm_types, ONLY: cp_fm_create,&
+ cp_fm_release,&
+ cp_fm_type
+ USE cp_log_handling, ONLY: cp_get_default_logger,&
+ cp_logger_type
+ USE cp_output_handling, ONLY: cp_p_file,&
+ cp_print_key_should_output
+ USE gw_integrals, ONLY: build_3c_integral_block
+ USE gw_large_cell_gamma, ONLY: G_occ_vir,&
+ compute_QP_energies,&
+ delete_unnecessary_files,&
+ fill_fm_Sigma_c_Gamma_time,&
+ get_W_MIC,&
+ multiply_fm_W_MIC_time_with_Minv_Gamma
+ USE gw_utils, ONLY: de_init_bs_env
+ USE input_section_types, ONLY: section_vals_type
+ USE kinds, ONLY: dp
+ USE machine, ONLY: m_walltime
+ USE message_passing, ONLY: mp_para_env_type
+ USE mp2_ri_2c, ONLY: RI_2c_integral_mat
+ USE mpi, ONLY: MPI_COMM_RANK,&
+ MPI_COMM_SIZE,&
+ MPI_COMM_WORLD
+ USE orbital_pointers, ONLY: indco,&
+ ncoset
+ USE particle_types, ONLY: particle_type
+ USE post_scf_bandstructure_types, ONLY: post_scf_bandstructure_type
+ USE qs_environment_types, ONLY: get_qs_env,&
+ qs_environment_type
+ USE qs_kind_types, ONLY: get_qs_kind,&
+ qs_kind_type
+#include "./base/base_uses.f90"
+
+ IMPLICIT NONE
+
+ CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'gw_large_cell_Gamma_ri_rs'
+
+CONTAINS
+
+! **************************************************************************************************
+!> \brief GW calculation using RI-RS formalism
+!> \param qs_env ...
+!> \param bs_env ...
+! **************************************************************************************************
+
+ SUBROUTINE gw_calc_large_cell_Gamma_ri_rs(qs_env, bs_env)
+
+ TYPE(qs_environment_type), POINTER :: qs_env
+ TYPE(post_scf_bandstructure_type), POINTER :: bs_env
+
+ CHARACTER(LEN=*), PARAMETER :: routineN = 'gw_calc_large_cell_Gamma_ri_rs'
+
+ INTEGER :: handle
+ TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_Sigma_x_Gamma, fm_W_MIC_time
+ TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_Sigma_c_Gamma_time
+
+ CALL timeset(routineN, handle)
+
+ !!========================================================================
+ !! 1. Grid Generation for RI-RS
+ !! (Modified Lebedev grids from Ivan Duchemin and Xavier Blase)
+ !! Generate flattened 1D array of grid points for RI-RS.
+ !! Equation: r_g(k) = R_A + r_g(A)
+ !!========================================================================
+ CALL ri_rs_grid_assembler(qs_env, bs_env, bs_env%ri_rs%grid_points)
+
+ !!========================================================================
+ !! 2. Atomic Basis Evaluation
+ !! Compute values of spherical atomic basis functions at grid points.
+ !! Expression: Φ_μl = Φ_μ(r_l) (mat_phi_mu_l)
+ !!========================================================================
+ CALL atomic_basis_at_grid_point(qs_env, bs_env, bs_env%ri_rs%grid_points, &
+ bs_env%ri_rs%mat_phi_mu_l)
+
+ !!========================================================================
+ !! 3. Compute RI-RS Coefficients (Z_lp)
+ !! Solve the regularized system for each atom P, where the grid domain
+ !! is restricted to r_l within a cutoff distance of atom P:
+ !! a. D_ll' = [ Σ_μ Φ_μ(r_l) Φ_μ(r_l') ]^2 (Equation 13)
+ !! b. D_lP = Σ_{μν} Φ_μ(r_l) Φ_ν(r_l) (μν|P) (Equation 15)
+ !! c. Conditioning:
+ !! Dvec_l = 1 / sqrt(D_ll) (Diagonal scaling vector)
+ !! D'_ll' = Dvec_l * D_ll' * Dvec_l' + λδ_ll'
+ !! D'_lP = Dvec_l * D_lP
+ !! d. Solve: Σ_l' D'_ll' * Z'_l'P = D'_lP (Equation 14)
+ !! e. Rescale: Z_lP = Z'_lP * Dvec_l (Z_lP stored in mat_Z_lP)
+ !!========================================================================
+ CALL compute_coeff_Z_lP(qs_env, bs_env, bs_env%ri_rs%grid_points, &
+ bs_env%ri_rs%mat_phi_mu_l, bs_env%ri_rs%mat_Z_lP)
+
+ !!========================================================================
+ !! 4. Compute Independent-Particle Polarizability (χ)
+ !! G^occ_µλ(i|τ|,k=0) = sum_n^occ C_µn(k=0) e^(-|(ϵ_nk=0-ϵ_F)τ|) C_λn(k=0)
+ !! G^vir_µλ(i|τ|,k=0) = sum_n^vir C_µn(k=0) e^(-|(ϵ_nk=0-ϵ_F)τ|) C_λn(k=0)
+ !! G^occ_ll'(i|τ|,k=0) = sum_µν Φ_µ(r_l) G^occ_µν Φ_ν(r_l')
+ !! G^vir_ll'(i|τ|,k=0) = sum_µν Φ_µ(r_l) G^vir_µν Φ_ν(r_l')
+ !! χ_ll'(iτ,k=0) = G^occ_ll'(i|τ|,k=0) * G^vir_ll'(i|τ|,k=0)
+ !! χ_PQ(iτ,k=0) = sum_ll' Z_lP χ_ll'(iτ,k=0) Z_l'Q
+ !!========================================================================
+ CALL get_mat_chi_Gamma_tau(bs_env, bs_env%mat_chi_Gamma_tau, &
+ bs_env%ri_rs%mat_phi_mu_l, bs_env%ri_rs%mat_Z_lP)
+
+ !!========================================================================
+ !! 5. Compute Screened Interaction (W^MIC)
+ !! χ_PQ(iτ,k=0) -> χ_PQ(iω,k) -> ε_PQ(iω,k) -> W_PQ(iω,k) -> W^MIC_PQ(iτ)
+ !!========================================================================
+ CALL get_W_MIC(bs_env, qs_env, bs_env%mat_chi_Gamma_tau, fm_W_MIC_time)
+
+ !!========================================================================
+ !! 6. Compute Exact Exchange Self-Energy (Σ^x)
+ !! D_µν = sum_n^occ C_µn(k=0) C_νn(k=0)
+ !! D_ll' = sum_µν Φ_µ(r_l) D_µν Φ_ν(r_l')
+ !! V^trunc_ll' = sum_PQ Z_lP V^trunc_PQ Z_l'Q
+ !! Σ^x_ll' = D_ll' * V^trunc_ll'
+ !! Σ^x_λσ(k=0) = -sum_ll' Φ_λ(r_l) Σ^x_ll' Φ_σ(r_l')
+ !!========================================================================
+ CALL compute_Sigma_x(bs_env, qs_env, bs_env%ri_rs%mat_phi_mu_l, &
+ bs_env%ri_rs%mat_Z_lP, fm_Sigma_x_Gamma)
+
+ !!========================================================================
+ !! 7. Compute Correlation Self-Energy (Σ^c)
+ !! W^MIC_ll'(iτ,k=0) = sum_PQ Z_lP W^MIC_PQ(iτ) Z_l'Q
+ !! Σ^c_ll'(iτ,k=0) = -G^occ_ll'(i|τ|,k=0) * W^MIC_ll'(iτ,k=0), for τ < 0
+ !! Σ^c_ll'(iτ,k=0) = G^vir_ll'(i|τ|,k=0) * W^MIC_ll'(iτ,k=0), for τ > 0
+ !! Σ^c_λσ(iτ,k=0) = sum_ll' Φ_λ(r_l) Σ^c_ll'(iτ,k=0) Φ_σ(r_l')
+ !!========================================================================
+ CALL compute_Sigma_c(bs_env, fm_W_MIC_time, bs_env%ri_rs%mat_phi_mu_l, &
+ bs_env%ri_rs%mat_Z_lP, fm_Sigma_c_Gamma_time)
+
+ !!========================================================================
+ !! 8. Compute Quasiparticle Energies
+ !! Σ^c_λσ(iτ,k=0) -> Σ^c_nn(ϵ,k)
+ !! ϵ_nk^GW = ϵ_nk^DFT + Σ^c_nn(ϵ,k) + Σ^x_nn(k) - v^xc_nn(k)
+ !!========================================================================
+ CALL compute_QP_energies(bs_env, qs_env, fm_Sigma_x_Gamma, fm_Sigma_c_Gamma_time)
+
+ CALL de_init_bs_env(bs_env)
+
+ CALL timestop(handle)
+
+ END SUBROUTINE gw_calc_large_cell_Gamma_ri_rs
+
+! **************************************************************************************************
+!> \brief Compute grid points for RI-RS
+!> Right now based on Ivan and Xavier implementation
+!> JCP 150, 174120 (2019), JCTC 17, 2383 (2021)
+!> \param qs_env ...
+!> \param bs_env ...
+!> \param ri_rs_grid_points ...
+! **************************************************************************************************
+
+ SUBROUTINE ri_rs_grid_assembler(qs_env, bs_env, ri_rs_grid_points)
+
+ TYPE(qs_environment_type), POINTER :: qs_env
+ TYPE(post_scf_bandstructure_type), POINTER :: bs_env
+ REAL(KIND=dp), ALLOCATABLE, INTENT(OUT) :: ri_rs_grid_points(:, :)
+
+ CHARACTER(LEN=*), PARAMETER :: routineN = 'ri_rs_grid_assembler'
+
+ INTEGER :: atom_idx, end_idx, handle, ikind, j, &
+ natom, nkind, start_idx, &
+ total_grid_npts
+ INTEGER, ALLOCATABLE :: atom_to_kind(:), ri_rs_grid_offsets(:)
+ REAL(KIND=dp) :: atomic_center(3)
+ TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
+ TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
+
+ CALL timeset(routineN, handle)
+
+ !! Get the information about the atoms in the system
+ CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, particle_set=particle_set)
+
+ nkind = SIZE(atomic_kind_set)
+ natom = SIZE(particle_set)
+
+ !! 1. Build the grid cache
+ CALL build_grid_cache(bs_env, atomic_kind_set)
+
+ !! 2. Calculate grid counts and offsets
+ ALLOCATE (ri_rs_grid_offsets(natom + 1))
+ ALLOCATE (atom_to_kind(natom))
+
+ total_grid_npts = 0
+ DO ikind = 1, nkind
+ DO j = 1, SIZE(atomic_kind_set(ikind)%atom_list)
+ atom_idx = atomic_kind_set(ikind)%atom_list(j)
+ atom_to_kind(atom_idx) = ikind
+ ri_rs_grid_offsets(atom_idx) = total_grid_npts + 1
+ total_grid_npts = total_grid_npts + bs_env%ri_rs%grid_cache(ikind)%npts
+ END DO
+ END DO
+
+ ri_rs_grid_offsets(natom + 1) = total_grid_npts + 1
+
+ IF (bs_env%unit_nr > 0) THEN
+ WRITE (bs_env%unit_nr, FMT="(T2,A,T69,I12)") &
+ 'Total grid points used for RI-RS:', total_grid_npts
+ WRITE (bs_env%unit_nr, "(A)") ' '
+ END IF
+
+ !! 3. Allocate the global ri_rs_grid arrays
+ ALLOCATE (ri_rs_grid_points(3, total_grid_npts))
+
+ !! 4. Parallelize the grid generation loop
+ !$OMP PARALLEL DO DEFAULT(NONE) &
+ !$OMP SHARED(ri_rs_grid_points, ri_rs_grid_offsets, atom_to_kind, &
+ !$OMP particle_set, bs_env, natom) &
+ !$OMP PRIVATE(atom_idx, ikind, atomic_center, start_idx, end_idx) &
+ !$OMP SCHEDULE(DYNAMIC, 1)
+ DO atom_idx = 1, natom
+ ikind = atom_to_kind(atom_idx)
+ atomic_center(:) = particle_set(atom_idx)%r(:)
+
+ start_idx = ri_rs_grid_offsets(atom_idx)
+ end_idx = ri_rs_grid_offsets(atom_idx + 1) - 1
+
+ !! Shift the cached origin grid by the atom's center
+ ri_rs_grid_points(1, start_idx:end_idx) = bs_env%ri_rs%grid_cache(ikind)%raw_points(1, :) + atomic_center(1)
+ ri_rs_grid_points(2, start_idx:end_idx) = bs_env%ri_rs%grid_cache(ikind)%raw_points(2, :) + atomic_center(2)
+ ri_rs_grid_points(3, start_idx:end_idx) = bs_env%ri_rs%grid_cache(ikind)%raw_points(3, :) + atomic_center(3)
+
+ END DO
+ !$OMP END PARALLEL DO
+
+ !! 5. Cleanup memory
+ IF (ALLOCATED(bs_env%ri_rs%grid_cache)) THEN
+ DO ikind = 1, nkind
+ IF (ALLOCATED(bs_env%ri_rs%grid_cache(ikind)%raw_points)) DEALLOCATE (bs_env%ri_rs%grid_cache(ikind)%raw_points)
+ END DO
+ DEALLOCATE (bs_env%ri_rs%grid_cache)
+ END IF
+
+ DEALLOCATE (atom_to_kind, ri_rs_grid_offsets)
+ CALL timestop(handle)
+
+ END SUBROUTINE ri_rs_grid_assembler
+
+! **************************************************************************************************
+!> \brief Reads grids from .ion files and stores them in memory based on grid_select
+!> \param bs_env ...
+!> \param atomic_kind_set ...
+! **************************************************************************************************
+
+ SUBROUTINE build_grid_cache(bs_env, atomic_kind_set)
+
+ TYPE(post_scf_bandstructure_type), POINTER :: bs_env
+ TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
+
+ CHARACTER(LEN=256) :: atom_sym, filename, full_path, line, &
+ suffix
+ INTEGER :: colon_idx, i, ierr, ikind, iunit, nkind
+ REAL(KIND=dp) :: pt(3)
+
+ ! Determine the file suffix based on the user's choice
+ IF (bs_env%ri_rs%grid_select == 1) THEN
+ suffix = "_def2-tzvp-rs.ion"
+ ELSE IF (bs_env%ri_rs%grid_select == 2) THEN
+ suffix = "_cc-pvtz-rs.ion"
+ ELSE
+ CPABORT("Unknown grid_select value. Valid options are 1 (def2-TZVPP) or 2 (cc-pVTZ).")
+ END IF
+
+ nkind = SIZE(atomic_kind_set)
+ IF (.NOT. ALLOCATED(bs_env%ri_rs%grid_cache)) ALLOCATE (bs_env%ri_rs%grid_cache(nkind))
+
+ DO ikind = 1, nkind
+ atom_sym = TRIM(atomic_kind_set(ikind)%element_symbol)
+ filename = TRIM(atom_sym)//TRIM(suffix)
+
+ full_path = "ri_rs_grid/"//TRIM(filename)
+
+ CALL open_file(file_name=TRIM(full_path), unit_number=iunit, &
+ file_action="READ", file_status="OLD")
+
+ ! Parse the preamble for 'n points'
+ bs_env%ri_rs%grid_cache(ikind)%npts = 0
+ DO
+ READ (iunit, '(A)', IOSTAT=ierr) line
+ IF (ierr /= 0) EXIT
+ IF (INDEX(line, 'n points') > 0) THEN
+ colon_idx = INDEX(line, ':')
+ READ (line(colon_idx + 1:), *) bs_env%ri_rs%grid_cache(ikind)%npts
+ EXIT
+ END IF
+ END DO
+
+ ! Allocate the cache array for this specific element
+ ALLOCATE (bs_env%ri_rs%grid_cache(ikind)%raw_points(3, bs_env%ri_rs%grid_cache(ikind)%npts))
+
+ ! Fast-forward to the tag
+ REWIND (iunit)
+ DO
+ READ (iunit, '(A)', IOSTAT=ierr) line
+ IF (ierr /= 0) EXIT
+ IF (INDEX(line, '') > 0) EXIT
+ END DO
+
+ ! Read the raw grid coordinates
+ DO i = 1, bs_env%ri_rs%grid_cache(ikind)%npts
+ READ (iunit, *, IOSTAT=ierr) pt(1), pt(2), pt(3)
+ IF (ierr /= 0) THEN
+ CPABORT("Unexpected EOF in grid file ")
+ END IF
+ bs_env%ri_rs%grid_cache(ikind)%raw_points(:, i) = pt(:)
+ END DO
+
+ CALL close_file(unit_number=iunit)
+ END DO
+
+ END SUBROUTINE build_grid_cache
+
+! **************************************************************************************************
+!> \brief Evaluates atomic basis functions on a real-space grid and builds a sparse DBCSR matrix.
+!> \param qs_env ...
+!> \param bs_env ...
+!> \param ri_rs_grid_points ...
+!> \param mat_phi_mu_l ...
+! **************************************************************************************************
+
+ SUBROUTINE atomic_basis_at_grid_point(qs_env, bs_env, ri_rs_grid_points, mat_phi_mu_l)
+
+ TYPE(qs_environment_type), POINTER :: qs_env
+ TYPE(post_scf_bandstructure_type), POINTER :: bs_env
+ REAL(KIND=dp), ALLOCATABLE, INTENT(INOUT) :: ri_rs_grid_points(:, :)
+ TYPE(dbcsr_type), INTENT(OUT) :: mat_phi_mu_l
+
+ CHARACTER(LEN=*), PARAMETER :: routineN = 'atomic_basis_at_grid_point'
+
+ INTEGER :: c_size, chunk_size, dimen_ORB, handle, i, i_blk, iatom, ierr, mpi_rank, natom, &
+ npcol, nprow, num_grid_chunks, num_procs, r_end, r_start, total_grid_npts
+ INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf
+ INTEGER, DIMENSION(:), POINTER :: c_blk_sizes, col_dist, col_dist_ks, &
+ r_blk_sizes, row_dist, row_dist_ks
+ REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: atom_col_buffer
+ TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
+ TYPE(cell_type), POINTER :: cell
+ TYPE(dbcsr_distribution_type) :: dist
+ TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist_ks
+ TYPE(mp_para_env_type), POINTER :: para_env
+ TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
+ TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
+
+ CALL timeset(routineN, handle)
+
+ ! Setup Grid Blocking
+ ! Right now using 256
+ chunk_size = bs_env%ri_rs%chunk_size_dbcsr
+
+ CALL MPI_COMM_RANK(MPI_COMM_WORLD, mpi_rank, ierr)
+ CALL MPI_COMM_SIZE(MPI_COMM_WORLD, num_procs, ierr)
+
+ ! Extract environment variables
+ CALL get_qs_env(qs_env, cell=cell, atomic_kind_set=atomic_kind_set, &
+ qs_kind_set=qs_kind_set, particle_set=particle_set, &
+ para_env=para_env)
+
+ natom = SIZE(particle_set)
+ total_grid_npts = SIZE(ri_rs_grid_points, 2)
+
+ ! Map the starting indices of spherical gaussian functions (SGF) for each atom
+ ALLOCATE (first_sgf(natom + 1))
+ CALL get_basis_offsets(particle_set, qs_kind_set, first_sgf, dimen_ORB)
+
+ ! =========================================================================
+ ! 1. SETUP DBCSR MATRIX TOPOLOGY
+ ! =========================================================================
+
+ ! A. Define Column Block Sizes (1 Block = 1 Atom's full basis set)
+ ALLOCATE (c_blk_sizes(natom))
+ DO iatom = 1, natom
+ c_blk_sizes(iatom) = first_sgf(iatom + 1) - first_sgf(iatom)
+ END DO
+
+ ! B. Define Row Block Sizes (Grid chunks of max size 256)
+ num_grid_chunks = CEILING(REAL(total_grid_npts, KIND=dp)/REAL(chunk_size, KIND=dp))
+ ALLOCATE (r_blk_sizes(num_grid_chunks))
+ r_blk_sizes = chunk_size
+ IF (MOD(total_grid_npts, chunk_size) /= 0) THEN
+ r_blk_sizes(num_grid_chunks) = MOD(total_grid_npts, chunk_size)
+ END IF
+
+ ! C. Fetch CP2K's Default Process Grid Configuration
+ CALL get_qs_env(qs_env, dbcsr_dist=dbcsr_dist_ks)
+ CALL dbcsr_distribution_get(dbcsr_dist_ks, row_dist=row_dist_ks, col_dist=col_dist_ks)
+
+ ! D. Build Custom Mappings using Round-Robin across the 2D process grid
+ ! (MAXVAL + 1 accounts for 0-based process indexing in DBCSR)
+ nprow = MAXVAL(row_dist_ks) + 1
+ npcol = MAXVAL(col_dist_ks) + 1
+
+ ALLOCATE (row_dist(num_grid_chunks))
+ DO i = 1, num_grid_chunks
+ row_dist(i) = MOD(i - 1, nprow)
+ END DO
+
+ ALLOCATE (col_dist(natom))
+ DO i = 1, natom
+ col_dist(i) = MOD(i - 1, npcol)
+ END DO
+
+ ! E. Create the DBCSR Distribution and Initialize the Matrix
+ CALL dbcsr_distribution_new(dist, template=dbcsr_dist_ks, &
+ row_dist=row_dist, col_dist=col_dist)
+
+ CALL dbcsr_create(mat_phi_mu_l, name="phi_val_sparse", dist=dist, &
+ matrix_type=dbcsr_type_no_symmetry, &
+ row_blk_size=r_blk_sizes, col_blk_size=c_blk_sizes)
+
+ ! =========================================================================
+ ! 2. STREAM DATA DIRECTLY INTO SPARSE MATRIX
+ ! =========================================================================
+ ! Iterate over the atoms assigned to this specific MPI rank
+ DO iatom = mpi_rank + 1, natom, num_procs
+
+ c_size = c_blk_sizes(iatom)
+
+ ! Allocate a temporary dense buffer just for this specific atom
+ ALLOCATE (atom_col_buffer(total_grid_npts, c_size))
+ atom_col_buffer = 0.0_dp
+
+ ! Evaluate the basis functions on the grid
+ CALL fill_phi_for_atom(atom_col_buffer, ri_rs_grid_points, total_grid_npts, &
+ iatom, particle_set, qs_kind_set, cell)
+
+ ! Slice the dense column into chunks and insert into DBCSR
+ DO i_blk = 1, num_grid_chunks
+ r_start = (i_blk - 1)*chunk_size + 1
+ r_end = MIN(i_blk*chunk_size, total_grid_npts)
+
+ ! Apply dynamic sparsity filtering: Only store blocks with physical significance
+ IF (MAXVAL(ABS(atom_col_buffer(r_start:r_end, 1:c_size))) > bs_env%eps_filter) THEN
+ CALL dbcsr_put_block(mat_phi_mu_l, row=i_blk, col=iatom, &
+ block=atom_col_buffer(r_start:r_end, 1:c_size))
+ END IF
+ END DO
+
+ DEALLOCATE (atom_col_buffer)
+
+ END DO
+
+ ! Finalize triggers internal MPI communication to route blocks to their correct 2D process owners
+ CALL dbcsr_finalize(mat_phi_mu_l)
+
+ ! -------------------------------------------------------------------------
+ ! CLEANUP
+ ! -------------------------------------------------------------------------
+ DEALLOCATE (first_sgf, r_blk_sizes, c_blk_sizes, row_dist, col_dist)
+ CALL dbcsr_distribution_release(dist)
+
+ CALL timestop(handle)
+
+ END SUBROUTINE atomic_basis_at_grid_point
+
+! **************************************************************************************************
+!> \brief Compute value of all basis function for single atom across all grid points
+!> \param phi_val ...
+!> \param ri_rs_grid ...
+!> \param npts ...
+!> \param iatom ...
+!> \param particle_set ...
+!> \param qs_kind_set ...
+!> \param cell ...
+! **************************************************************************************************
+
+ SUBROUTINE fill_phi_for_atom(phi_val, ri_rs_grid, npts, iatom, &
+ particle_set, qs_kind_set, cell)
+
+ REAL(KIND=dp), INTENT(INOUT) :: phi_val(:, :)
+ INTEGER, INTENT(IN) :: npts
+ REAL(KIND=dp), INTENT(IN) :: ri_rs_grid(3, npts)
+ INTEGER, INTENT(IN) :: iatom
+ TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
+ TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
+ TYPE(cell_type), POINTER :: cell
+
+ INTEGER :: first_sgf, i_pt, ico, iend_co, ikind, &
+ ipgf, iset, isgf, ishell, istart_co, &
+ l, last_sgf, lx, ly, lz, n_cart_total, &
+ row_idx
+ REAL(KIND=dp) :: alpha, dist_vec(3), exp_val, poly, r2, &
+ r_atom(3), weight
+ TYPE(gto_basis_set_type), POINTER :: orb_basis_set
+
+ ! Get Atom Info
+ ikind = particle_set(iatom)%atomic_kind%kind_number
+ CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, basis_type="ORB")
+ IF (.NOT. ASSOCIATED(orb_basis_set)) RETURN
+
+ r_atom = particle_set(iatom)%r
+
+ !$OMP PARALLEL DO DEFAULT(NONE) &
+ !$OMP SHARED(phi_val, ri_rs_grid, npts, orb_basis_set, r_atom, cell, ncoset, indco) &
+ !$OMP PRIVATE(i_pt, dist_vec, r2, iset, n_cart_total, ishell, l, istart_co, iend_co, &
+ !$OMP first_sgf, last_sgf, ipgf, alpha, exp_val, isgf, ico, row_idx, weight, &
+ !$OMP lx, ly, lz, poly) &
+ !$OMP SCHEDULE(STATIC)
+ DO i_pt = 1, npts
+ dist_vec = pbc(ri_rs_grid(:, i_pt) - r_atom, cell)
+ r2 = DOT_PRODUCT(dist_vec, dist_vec)
+
+ DO iset = 1, orb_basis_set%nset
+ n_cart_total = ncoset(orb_basis_set%lmax(iset))
+
+ DO ishell = 1, orb_basis_set%nshell(iset)
+ l = orb_basis_set%l(ishell, iset)
+ istart_co = ncoset(l - 1) + 1
+ iend_co = ncoset(l)
+
+ first_sgf = orb_basis_set%first_sgf(ishell, iset)
+ last_sgf = orb_basis_set%last_sgf(ishell, iset)
+
+ DO ipgf = 1, orb_basis_set%npgf(iset)
+ alpha = orb_basis_set%zet(ipgf, iset)
+ exp_val = EXP(-alpha*r2)
+
+ DO isgf = first_sgf, last_sgf
+ DO ico = istart_co, iend_co
+ row_idx = (ipgf - 1)*n_cart_total + ico
+ weight = orb_basis_set%sphi(row_idx, isgf)
+ lx = indco(1, ico)
+ ly = indco(2, ico)
+ lz = indco(3, ico)
+ poly = (dist_vec(1)**lx)*(dist_vec(2)**ly)*(dist_vec(3)**lz)
+
+ phi_val(i_pt, isgf) = phi_val(i_pt, isgf) + (weight*poly*exp_val)
+
+ END DO
+ END DO
+ END DO
+ END DO
+ END DO
+ END DO
+ !$OMP END PARALLEL DO
+
+ END SUBROUTINE fill_phi_for_atom
+
+! **************************************************************************************************
+!> \brief Helper for OMP threads to fill phi_val column values
+!> \param particle_set ...
+!> \param qs_kind_set ...
+!> \param first_sgf ...
+!> \param total_sgf ...
+! **************************************************************************************************
+
+ SUBROUTINE get_basis_offsets(particle_set, qs_kind_set, first_sgf, total_sgf)
+
+ TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
+ TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
+ INTEGER, INTENT(OUT) :: first_sgf(:), total_sgf
+
+ CHARACTER(LEN=*), PARAMETER :: routineN = 'get_basis_offsets'
+
+ INTEGER :: handle, iatom, ikind, nsgf
+
+ CALL timeset(routineN, handle)
+
+ total_sgf = 0
+ DO iatom = 1, SIZE(particle_set)
+ first_sgf(iatom) = total_sgf + 1
+ ikind = particle_set(iatom)%atomic_kind%kind_number
+ CALL get_qs_kind(qs_kind_set(ikind), nsgf=nsgf, basis_type="ORB")
+ total_sgf = total_sgf + nsgf
+ END DO
+ first_sgf(SIZE(particle_set) + 1) = total_sgf + 1
+
+ CALL timestop(handle)
+
+ END SUBROUTINE get_basis_offsets
+
+! **************************************************************************************************
+!> \brief Compute RI-RS Coefficients (Z_lP)
+!> \param qs_env ...
+!> \param bs_env ...
+!> \param ri_rs_grid_points ...
+!> \param mat_phi_mu_l ...
+!> \param mat_Z_lP ...
+! **************************************************************************************************
+
+ SUBROUTINE compute_coeff_Z_lP(qs_env, bs_env, ri_rs_grid_points, mat_phi_mu_l, mat_Z_lP)
+
+ ! Arguments
+ TYPE(qs_environment_type), POINTER :: qs_env
+ TYPE(post_scf_bandstructure_type), POINTER :: bs_env
+ REAL(KIND=dp), ALLOCATABLE, INTENT(INOUT) :: ri_rs_grid_points(:, :)
+ TYPE(dbcsr_type), INTENT(INOUT) :: mat_phi_mu_l
+ TYPE(dbcsr_type), INTENT(OUT) :: mat_Z_lP
+
+ CHARACTER(LEN=*), PARAMETER :: key = 'PROPERTIES%BANDSTRUCTURE%GW%PRINT%RESTART', &
+ routineN = 'compute_coeff_Z_lP'
+
+ INTEGER :: atom_P, chunk_size, col, current_chunk_size, global_i, global_j, group_handle, &
+ handle, i, i_blk, ierr, info, istart_ao, j, j_ri, l, loc_idx, max_ao_size, max_loc_ri, &
+ mpi_rank, n_ao_total, n_grid_total, n_loc_ri, n_local_grid, natom, num_grid_chunks, &
+ num_procs, r_end, r_start, row
+ INTEGER, ALLOCATABLE, DIMENSION(:) :: local_grid_idx, map_global_to_local, &
+ row_offset
+ INTEGER, DIMENSION(:), POINTER :: col_dist_phi, col_dist_ri, r_blk_sizes, &
+ ri_blk_sizes, row_dist_grid
+ REAL(KIND=dp) :: cutoff_ri, dist, t1
+ REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: d_vec_local
+ REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: D_local, d_lp_local, int_2d_local, &
+ phi_global, phi_local, rho_pair_local, &
+ Z_blk, Z_global_temp
+ REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: int_3c_local
+ REAL(KIND=dp), DIMENSION(3) :: pos_P
+ REAL(KIND=dp), DIMENSION(:, :), POINTER :: block_ptr
+ TYPE(cp_logger_type), POINTER :: logger
+ TYPE(dbcsr_distribution_type) :: dist_phi, dist_Z
+ TYPE(dbcsr_iterator_type) :: iter
+ TYPE(mp_para_env_type), POINTER :: para_env
+ TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
+ TYPE(section_vals_type), POINTER :: input
+
+ CALL timeset(routineN, handle)
+
+ ! Restrict integration domain to a localized sphere around the atom
+ cutoff_ri = bs_env%ri_rs%cutoff_radius_ri_rs
+
+ t1 = m_walltime()
+
+ CALL MPI_COMM_RANK(MPI_COMM_WORLD, mpi_rank, ierr)
+ CALL MPI_COMM_SIZE(MPI_COMM_WORLD, num_procs, ierr)
+
+ CALL get_qs_env(qs_env, para_env=para_env, particle_set=particle_set, input=input)
+
+ natom = SIZE(bs_env%i_RI_start_from_atom)
+ n_ao_total = bs_env%i_ao_end_from_atom(natom)
+ n_grid_total = SIZE(ri_rs_grid_points, 2)
+
+ ! =========================================================================
+ ! 1. SETUP DBCSR TOPOLOGY & EXACT OFFSETS
+ ! =========================================================================
+ CALL dbcsr_get_info(mat_phi_mu_l, row_blk_size=r_blk_sizes, distribution=dist_phi)
+ CALL dbcsr_distribution_get(dist_phi, row_dist=row_dist_grid, col_dist=col_dist_phi, group=group_handle)
+
+ chunk_size = r_blk_sizes(1)
+ num_grid_chunks = SIZE(r_blk_sizes)
+
+ ALLOCATE (row_offset(num_grid_chunks))
+ row_offset(1) = 0
+ DO i_blk = 2, num_grid_chunks
+ row_offset(i_blk) = row_offset(i_blk - 1) + r_blk_sizes(i_blk - 1)
+ END DO
+
+ ALLOCATE (ri_blk_sizes(natom), col_dist_ri(natom))
+ DO atom_P = 1, natom
+ ri_blk_sizes(atom_P) = bs_env%i_RI_end_from_atom(atom_P) - bs_env%i_RI_start_from_atom(atom_P) + 1
+ col_dist_ri(atom_P) = MOD(atom_P - 1, MAXVAL(col_dist_phi) + 1)
+ END DO
+
+ CALL dbcsr_distribution_new(dist_Z, template=dist_phi, row_dist=row_dist_grid, col_dist=col_dist_ri)
+
+ IF (bs_env%ri_rs%Z_lP_exists) THEN
+ CALL dbcsr_binary_read(filepath=TRIM(bs_env%prefix)//"Z_lP.matrix", &
+ distribution=dist_Z, &
+ matrix_new=mat_Z_lP)
+ IF (bs_env%unit_nr > 0) THEN
+ WRITE (bs_env%unit_nr, '(T2,A,T57,A,F7.1,A)') &
+ 'Read Z_lP from file ', ' Execution time', m_walltime() - t1, ' s'
+ WRITE (bs_env%unit_nr, '(A)') ' '
+ END IF
+ ELSE
+
+ CALL dbcsr_create(mat_Z_lP, name="mat_Z_lP", dist=dist_Z, &
+ matrix_type=dbcsr_type_no_symmetry, &
+ row_blk_size=r_blk_sizes, col_blk_size=ri_blk_sizes)
+
+ max_ao_size = 0
+ DO j = 1, SIZE(bs_env%i_ao_start_from_atom)
+ max_ao_size = MAX(max_ao_size, bs_env%i_ao_end_from_atom(j) - bs_env%i_ao_start_from_atom(j) + 1)
+ END DO
+ max_loc_ri = MAXVAL(ri_blk_sizes)
+
+ ! Global mapping array: 4 bytes * N_grid_total (~4MB per million grid points)
+ ALLOCATE (map_global_to_local(n_grid_total))
+
+ ! =========================================================================
+ ! 2. PRE-COMPUTE: EXTRACT FULL DBCSR TO DENSE GLOBAL ARRAY
+ ! =========================================================================
+ ALLOCATE (phi_global(n_grid_total, n_ao_total))
+ phi_global = 0.0_dp
+
+ CALL dbcsr_iterator_start(iter, mat_phi_mu_l)
+ DO WHILE (dbcsr_iterator_blocks_left(iter))
+ CALL dbcsr_iterator_next_block(iter, row, col, block_ptr)
+
+ IF (col < 1 .OR. col > natom) CYCLE
+ istart_ao = bs_env%i_ao_start_from_atom(col)
+
+ DO j = 1, SIZE(block_ptr, 2)
+ global_j = istart_ao + j - 1
+ IF (global_j < 1 .OR. global_j > n_ao_total) CYCLE
+
+ DO i = 1, SIZE(block_ptr, 1)
+ global_i = row_offset(row) + i
+ IF (global_i < 1 .OR. global_i > n_grid_total) CYCLE
+
+ ! Insert directly into the global dense array
+ phi_global(global_i, global_j) = block_ptr(i, j)
+ END DO
+ END DO
+ END DO
+ CALL dbcsr_iterator_stop(iter)
+
+ CALL para_env%sum(phi_global)
+
+ ! =========================================================================
+ ! 3. MPI LOOP OVER ATOMS (Fully independent, no MPI barriers inside)
+ ! This distributes the N_atoms among the available MPI processors.
+ ! =========================================================================
+ DO atom_P = mpi_rank + 1, natom, num_procs
+
+ n_loc_ri = ri_blk_sizes(atom_P)
+ pos_P(:) = particle_set(atom_P)%r(:)
+
+ ! ---------------------------------------------------------------------
+ ! A. Determine Local Grid Domain based on cutoff_ri
+ ! ---------------------------------------------------------------------
+ n_local_grid = 0
+ DO l = 1, n_grid_total
+ dist = SQRT(SUM((ri_rs_grid_points(1:3, l) - pos_P(1:3))**2))
+ IF (dist <= cutoff_ri) n_local_grid = n_local_grid + 1
+ END DO
+
+ ALLOCATE (local_grid_idx(n_local_grid))
+ map_global_to_local = 0
+
+ n_local_grid = 0
+ DO l = 1, n_grid_total
+ dist = SQRT(SUM((ri_rs_grid_points(1:3, l) - pos_P(1:3))**2))
+ IF (dist <= cutoff_ri) THEN
+ n_local_grid = n_local_grid + 1
+ local_grid_idx(n_local_grid) = l
+ map_global_to_local(l) = n_local_grid
+ END IF
+ END DO
+
+ ! ---------------------------------------------------------------------
+ ! B. Smart Fetch of Local Phi (MPI-Safe & Bounds-Checked)
+ ! ---------------------------------------------------------------------
+ ALLOCATE (phi_local(n_local_grid, n_ao_total))
+
+ !$OMP PARALLEL DO PRIVATE(global_j, loc_idx, global_i) SCHEDULE(STATIC)
+ DO global_j = 1, n_ao_total
+ DO loc_idx = 1, n_local_grid
+ global_i = local_grid_idx(loc_idx)
+ phi_local(loc_idx, global_j) = phi_global(global_i, global_j)
+ END DO
+ END DO
+ !$OMP END PARALLEL DO
+
+ ! ---------------------------------------------------------------------
+ ! C. Build and Balance Local LHS Matrix (D_local)
+ ! ---------------------------------------------------------------------
+ ALLOCATE (D_local(n_local_grid, n_local_grid), d_vec_local(n_local_grid))
+ D_local = 0.0_dp
+
+ CALL dsyrk("L", "N", n_local_grid, n_ao_total, 1.0_dp, phi_local, n_local_grid, 0.0_dp, D_local, n_local_grid)
+
+ !$OMP PARALLEL DO PRIVATE(i) SCHEDULE(STATIC)
+ DO i = 1, n_local_grid
+ D_local(i, i) = D_local(i, i)**2
+ d_vec_local(i) = 1.0_dp/SQRT(MAX(D_local(i, i), 1.0E-16_dp))
+ D_local(i, i) = (D_local(i, i)*d_vec_local(i)**2) + bs_env%ri_rs%tikhonov
+ END DO
+ !$OMP END PARALLEL DO
+
+ !$OMP PARALLEL DO PRIVATE(j, i) SCHEDULE(DYNAMIC)
+ DO j = 1, n_local_grid
+ DO i = j + 1, n_local_grid
+ D_local(i, j) = D_local(i, j)**2
+ D_local(i, j) = D_local(i, j)*d_vec_local(i)*d_vec_local(j)
+ D_local(j, i) = D_local(i, j)
+ END DO
+ END DO
+ !$OMP END PARALLEL DO
+
+ ! ---------------------------------------------------------------------
+ ! D. Build Local RHS Matrix (d_lp_local)
+ ! ---------------------------------------------------------------------
+ ALLOCATE (d_lp_local(n_local_grid, n_loc_ri))
+ ALLOCATE (rho_pair_local(n_local_grid, max_ao_size*max_ao_size))
+ ALLOCATE (int_3c_local(max_ao_size, max_ao_size, n_loc_ri))
+ ALLOCATE (int_2d_local(max_ao_size*max_ao_size, n_loc_ri))
+
+ d_lp_local = 0.0_dp
+
+ CALL compute_d_lp(qs_env, bs_env, phi_local, d_lp_local, n_local_grid, &
+ n_loc_ri, atom_P, rho_pair_local, int_3c_local, int_2d_local, max_ao_size)
+
+ !$OMP PARALLEL DO PRIVATE(j_ri, i) SCHEDULE(STATIC)
+ DO j_ri = 1, n_loc_ri
+ DO i = 1, n_local_grid
+ d_lp_local(i, j_ri) = d_lp_local(i, j_ri)*d_vec_local(i)
+ END DO
+ END DO
+ !$OMP END PARALLEL DO
+
+ ! ---------------------------------------------------------------------
+ ! E. Fast Local LAPACK Solve
+ ! ---------------------------------------------------------------------
+
+ CALL dpotrf('L', n_local_grid, D_local, n_local_grid, info)
+
+ CALL dpotrs('L', n_local_grid, n_loc_ri, D_local, n_local_grid, d_lp_local, n_local_grid, info)
+
+ !$OMP PARALLEL DO PRIVATE(j_ri, i) SCHEDULE(STATIC)
+ DO j_ri = 1, n_loc_ri
+ DO i = 1, n_local_grid
+ d_lp_local(i, j_ri) = d_lp_local(i, j_ri)*d_vec_local(i)
+ END DO
+ END DO
+ !$OMP END PARALLEL DO
+
+ ! ---------------------------------------------------------------------
+ ! F. Scatter Local Solution Back to Global DBCSR Matrix
+ ! ---------------------------------------------------------------------
+ ALLOCATE (Z_global_temp(n_grid_total, n_loc_ri))
+ Z_global_temp = 0.0_dp
+
+ !$OMP PARALLEL DO PRIVATE(loc_idx, global_i) SCHEDULE(STATIC)
+ DO loc_idx = 1, n_local_grid
+ global_i = local_grid_idx(loc_idx)
+ Z_global_temp(global_i, 1:n_loc_ri) = d_lp_local(loc_idx, 1:n_loc_ri)
+ END DO
+ !$OMP END PARALLEL DO
+
+ ALLOCATE (Z_blk(MAXVAL(r_blk_sizes), n_loc_ri))
+
+ DO i_blk = 1, num_grid_chunks
+ r_start = row_offset(i_blk) + 1
+ r_end = row_offset(i_blk) + r_blk_sizes(i_blk)
+ current_chunk_size = r_blk_sizes(i_blk)
+
+ Z_blk = 0.0_dp
+ Z_blk(1:current_chunk_size, 1:n_loc_ri) = Z_global_temp(r_start:r_end, 1:n_loc_ri)
+
+ IF (MAXVAL(ABS(Z_blk(1:current_chunk_size, 1:n_loc_ri))) > bs_env%eps_filter) THEN
+ CALL dbcsr_put_block(mat_Z_lP, row=i_blk, col=atom_P, &
+ block=Z_blk(1:current_chunk_size, 1:n_loc_ri))
+ END IF
+ END DO
+
+ DEALLOCATE (Z_global_temp, Z_blk)
+ DEALLOCATE (D_local, d_vec_local, d_lp_local)
+ DEALLOCATE (rho_pair_local, int_3c_local, int_2d_local)
+
+ DEALLOCATE (local_grid_idx, phi_local)
+
+ END DO
+
+ ! Clean up the massive global array once the loop finishes
+ DEALLOCATE (phi_global)
+
+ CALL dbcsr_finalize(mat_Z_lP)
+
+ IF (bs_env%unit_nr > 0) THEN
+ WRITE (bs_env%unit_nr, '(T2,A,T57,A,F7.1,A)') &
+ 'Computed Z_lP ', ' Execution time', m_walltime() - t1, ' s'
+ WRITE (bs_env%unit_nr, '(A)') ' '
+ END IF
+
+ logger => cp_get_default_logger()
+
+ IF (BTEST(cp_print_key_should_output(logger%iter_info, input, key), cp_p_file)) THEN
+ CALL dbcsr_binary_write(matrix=mat_Z_lP, filepath=TRIM(bs_env%prefix)//"Z_lP.matrix")
+ END IF
+
+ DEALLOCATE (map_global_to_local)
+
+ END IF
+
+ DEALLOCATE (row_offset, ri_blk_sizes, col_dist_ri)
+ CALL dbcsr_distribution_release(dist_Z)
+
+ DEALLOCATE (ri_rs_grid_points)
+
+ CALL timestop(handle)
+
+ END SUBROUTINE compute_coeff_Z_lP
+
+! **************************************************************************************************
+!> \brief Computes the dense localized Right-Hand Side (RHS) matrix d_lp
+!> \param qs_env ...
+!> \param bs_env ...
+!> \param phi_val ...
+!> \param d_lp ...
+!> \param n_grid_total ...
+!> \param n_loc_ri ...
+!> \param atom_P ...
+!> \param rho_pair ...
+!> \param int_3c ...
+!> \param int_2d ...
+!> \param max_ao_size ...
+! **************************************************************************************************
+
+ SUBROUTINE compute_d_lp(qs_env, bs_env, phi_val, d_lp, n_grid_total, n_loc_ri, atom_P, &
+ rho_pair, int_3c, int_2d, max_ao_size)
+
+ TYPE(qs_environment_type), POINTER :: qs_env
+ TYPE(post_scf_bandstructure_type), POINTER :: bs_env
+ REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: phi_val
+ REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: d_lp
+ INTEGER, INTENT(IN) :: n_grid_total, n_loc_ri, atom_P
+ REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: rho_pair
+ REAL(KIND=dp), DIMENSION(:, :, :), INTENT(INOUT) :: int_3c
+ REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: int_2d
+ INTEGER, INTENT(IN) :: max_ao_size
+
+ CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_d_lp'
+
+ INTEGER :: atom_j, atom_k, handle, j, jk_idx, &
+ jsize, jstart, k, ksize, kstart, l, ri
+
+ CALL timeset(routineN, handle)
+
+ DO atom_j = 1, SIZE(bs_env%i_ao_start_from_atom)
+ jstart = bs_env%i_ao_start_from_atom(atom_j)
+ jsize = bs_env%i_ao_end_from_atom(atom_j) - jstart + 1
+
+ DO atom_k = 1, SIZE(bs_env%i_ao_start_from_atom)
+ kstart = bs_env%i_ao_start_from_atom(atom_k)
+ ksize = bs_env%i_ao_end_from_atom(atom_k) - kstart + 1
+
+ int_3c(1:jsize, 1:ksize, 1:n_loc_ri) = 0.0_dp
+
+ ! Compute B_{μν,P} = (μν|P)
+ CALL build_3c_integral_block(int_3c(1:jsize, 1:ksize, 1:n_loc_ri), &
+ qs_env, bs_env%ri_metric, &
+ basis_j=bs_env%basis_set_AO, &
+ basis_k=bs_env%basis_set_AO, &
+ basis_i=bs_env%basis_set_RI, &
+ atom_k=atom_k, atom_j=atom_j, atom_i=atom_P)
+
+ ! Build Pair Density: ρ(l, μν) = Φ_μ(r_l) \times Φ_ν(r_l)
+ !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(k, j, l, jk_idx) COLLAPSE(2)
+ DO k = 1, ksize
+ DO j = 1, jsize
+ jk_idx = (k - 1)*jsize + j
+ DO l = 1, n_grid_total
+ rho_pair(l, jk_idx) = phi_val(l, jstart + j - 1)*phi_val(l, kstart + k - 1)
+ END DO
+ END DO
+ END DO
+ !$OMP END PARALLEL DO
+
+ ! Flatten 3D B_{μν, P} tensor to 2D B_{(μν), P} matrix for BLAS
+ !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(ri, k, j, jk_idx) COLLAPSE(2)
+ DO ri = 1, n_loc_ri
+ DO k = 1, ksize
+ DO j = 1, jsize
+ jk_idx = (k - 1)*jsize + j
+ int_2d(jk_idx, ri) = int_3c(j, k, ri)
+ END DO
+ END DO
+ END DO
+ !$OMP END PARALLEL DO
+
+ ! Perform Contraction: d_{l, P} += ρ(l, μν) \times B_{(μν), P}
+ CALL dgemm("N", "N", n_grid_total, n_loc_ri, jsize*ksize, &
+ 1.0_dp, rho_pair, n_grid_total, &
+ int_2d, max_ao_size*max_ao_size, &
+ 1.0_dp, d_lp(1, 1), n_grid_total)
+ END DO
+ END DO
+
+ CALL timestop(handle)
+
+ END SUBROUTINE compute_d_lp
+
+! **************************************************************************************************
+!> \brief Computes the χ(iτ, k=0) matrix
+!> \param bs_env ...
+!> \param mat_chi_Gamma_tau ...
+!> \param mat_phi_mu_l ...
+!> \param mat_Z_lP ...
+! **************************************************************************************************
+
+ SUBROUTINE get_mat_chi_Gamma_tau(bs_env, mat_chi_Gamma_tau, mat_phi_mu_l, mat_Z_lP)
+
+ TYPE(post_scf_bandstructure_type), POINTER :: bs_env
+ TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_Gamma_tau
+ TYPE(dbcsr_type), INTENT(INOUT) :: mat_phi_mu_l, mat_Z_lP
+
+ CHARACTER(LEN=*), PARAMETER :: routineN = 'get_mat_chi_Gamma_tau'
+
+ INTEGER :: handle, i, i_t, ispin, npcol
+ INTEGER, DIMENSION(:), POINTER :: blk_ao, blk_grid, dist_col_ao, &
+ dist_col_grid, dist_row_grid
+ REAL(KIND=dp) :: t1, tau
+ TYPE(dbcsr_distribution_type) :: dist_grid_grid, dist_phi
+ TYPE(dbcsr_type) :: matrix_chi_grid, matrix_chi_grid_spin, &
+ matrix_G_occ_grid, matrix_G_vir_grid
+
+ CALL timeset(routineN, handle)
+
+ ! =========================================================================
+ ! 1. SETUP CORE TOPOLOGIES
+ ! =========================================================================
+ CALL dbcsr_get_info(mat_phi_mu_l, distribution=dist_phi, row_blk_size=blk_grid, col_blk_size=blk_ao)
+ CALL dbcsr_distribution_get(dist_phi, row_dist=dist_row_grid, col_dist=dist_col_ao)
+
+ ! Determine number of MPI process columns
+ npcol = MAXVAL(dist_col_ao) + 1
+
+ ! Build a perfectly safe column distribution for the Grid dimension
+ ALLOCATE (dist_col_grid(SIZE(blk_grid)))
+ DO i = 1, SIZE(blk_grid)
+ dist_col_grid(i) = MOD(i - 1, npcol)
+ END DO
+
+ CALL dbcsr_distribution_new(dist_grid_grid, template=dist_phi, &
+ row_dist=dist_row_grid, col_dist=dist_col_grid)
+
+ CALL dbcsr_create(matrix_G_occ_grid, "G_occ_grid", dist_grid_grid, dbcsr_type_no_symmetry, blk_grid, blk_grid)
+ CALL dbcsr_create(matrix_G_vir_grid, "G_vir_grid", dist_grid_grid, dbcsr_type_no_symmetry, blk_grid, blk_grid)
+ CALL dbcsr_create(matrix_chi_grid, "chi_grid", dist_grid_grid, dbcsr_type_no_symmetry, blk_grid, blk_grid)
+ CALL dbcsr_create(matrix_chi_grid_spin, "chi_grid_spin", dist_grid_grid, dbcsr_type_no_symmetry, blk_grid, blk_grid)
+
+ ! =========================================================================
+ ! 2. MAIN IMAGINARY TIME LOOP
+ ! =========================================================================
+ DO i_t = 1, bs_env%num_time_freq_points
+ t1 = m_walltime()
+
+ tau = bs_env%imag_time_points(i_t)
+ CALL dbcsr_set(matrix_chi_grid, 0.0_dp)
+
+ ! ----------------------------------------------------------------------
+ ! A. SPIN LOOP (Allocations safely encapsulated in wrappers)
+ ! ----------------------------------------------------------------------
+ DO ispin = 1, bs_env%n_spin
+
+ ! G^occ_µλ(i|τ|,k=0) = sum_n^occ C_µn(k=0) e^(-|(ϵ_nk=0-ϵ_F)τ|) C_λn(k=0)
+ ! G^occ_ll'(i|τ|,k=0) = sum_µν Φ_µ(r_l) G^occ_µν Φ_ν(r_l')
+ CALL build_G_grid(bs_env, tau, ispin, .TRUE., .FALSE., mat_phi_mu_l, &
+ matrix_G_occ_grid, bs_env%eps_filter)
+
+ ! G^vir_µλ(i|τ|,k=0) = sum_n^vir C_µn(k=0) e^(-|(ϵ_nk=0-ϵ_F)τ|) C_λn(k=0)
+ ! G^vir_ll'(i|τ|,k=0) = sum_µν Φ_µ(r_l) G^vir_µν Φ_ν(r_l')
+ CALL build_G_grid(bs_env, tau, ispin, .FALSE., .TRUE., mat_phi_mu_l, &
+ matrix_G_vir_grid, bs_env%eps_filter)
+
+ ! -------------------------------------------------------------------
+ ! B. ELEMENT-WISE HADAMARD PRODUCT
+ ! -------------------------------------------------------------------
+ ! χ_ll'(iτ,k=0) = G^occ_ll'(i|τ|,k=0) * G^vir_ll'(i|τ|,k=0)
+ CALL hadamard_product(matrix_G_occ_grid, matrix_G_vir_grid, matrix_chi_grid_spin, bs_env%spin_degeneracy)
+
+ ! Accumulate spin contributions
+ CALL dbcsr_add(matrix_chi_grid, matrix_chi_grid_spin, 1.0_dp, 1.0_dp)
+
+ END DO ! ispin
+
+ ! ----------------------------------------------------------------------
+ ! C. TRANSFORM TO AUXILIARY BASIS & EXPORT DIRECTLY
+ ! χ_aux = Z^T * χ_grid * Z
+ ! χ_PQ(iτ,k=0) = sum_ll' Z_lP χ_ll'(iτ,k=0) Z_l'Q
+ ! Result is dumped directly into the final array mat_chi_Gamma_tau!
+ ! ----------------------------------------------------------------------
+ CALL contract_A_B_A("T", "N", mat_Z_lP, matrix_chi_grid, &
+ mat_chi_Gamma_tau(i_t)%matrix, bs_env%eps_filter)
+
+ IF (bs_env%unit_nr > 0) THEN
+ WRITE (bs_env%unit_nr, '(T2,A,I13,A,I3,A,F7.1,A)') &
+ 'Computed χ(iτ,k=0) for time point', i_t, ' /', bs_env%num_time_freq_points, &
+ ', Execution time', m_walltime() - t1, ' s'
+ END IF
+
+ END DO ! i_t
+
+ ! =========================================================================
+ ! 3. FINAL CLEANUP
+ ! =========================================================================
+ CALL dbcsr_release(matrix_G_occ_grid)
+ CALL dbcsr_release(matrix_G_vir_grid)
+ CALL dbcsr_release(matrix_chi_grid)
+ CALL dbcsr_release(matrix_chi_grid_spin)
+ CALL dbcsr_distribution_release(dist_grid_grid)
+ DEALLOCATE (dist_col_grid)
+
+ IF (bs_env%unit_nr > 0) WRITE (bs_env%unit_nr, '(A)') ' '
+
+ CALL timestop(handle)
+
+ END SUBROUTINE get_mat_chi_Gamma_tau
+
+! **************************************************************************************************
+!> \brief Computes Green's Function in grid basis
+!> \param bs_env ...
+!> \param tau ...
+!> \param ispin ...
+!> \param occ ...
+!> \param vir ...
+!> \param mat_phi_mu_l ...
+!> \param matrix_G_grid ...
+!> \param eps_filter ...
+! **************************************************************************************************
+
+ SUBROUTINE build_G_grid(bs_env, tau, ispin, occ, vir, mat_phi_mu_l, matrix_G_grid, eps_filter)
+
+ TYPE(post_scf_bandstructure_type), POINTER :: bs_env
+ REAL(KIND=dp), INTENT(IN) :: tau
+ INTEGER, INTENT(IN) :: ispin
+ LOGICAL, INTENT(IN) :: occ, vir
+ TYPE(dbcsr_type), INTENT(INOUT) :: mat_phi_mu_l, matrix_G_grid
+ REAL(KIND=dp), INTENT(IN) :: eps_filter
+
+ CHARACTER(LEN=*), PARAMETER :: routineN = 'build_G_grid'
+
+ INTEGER :: handle
+ INTEGER, DIMENSION(:), POINTER :: blk_ao, dist_row_ao
+ TYPE(cp_fm_type), POINTER :: fm_G
+ TYPE(dbcsr_distribution_type) :: dist_ao_ao
+ TYPE(dbcsr_type) :: matrix_G_ao
+
+ CALL timeset(routineN, handle)
+
+ ! 1. Select the correct FM matrix based on occ/vir flags
+ IF (occ) THEN
+ fm_G => bs_env%fm_Gocc
+ ELSE
+ fm_G => bs_env%fm_Gvir
+ END IF
+
+ ! 2. Compute Dense FM Green's Function
+ ! G^occ/vir_µλ(i|τ|,k=0) = sum_G^occ/vir_µλn^occ/vir C_µn(k=0) e^(-|(ϵ_nk=0-ϵ_F)τ|) C_λn(k=0)
+ CALL G_occ_vir(bs_env, tau, fm_G, ispin, occ=occ, vir=vir)
+
+ ! 3. Setup AO DBCSR Topology and Create Matrix dynamically
+ CALL setup_square_topology(mat_phi_mu_l, 'COL', dist_ao_ao, blk_ao, dist_row_ao)
+
+ CALL dbcsr_create(matrix_G_ao, name="G_ao", dist=dist_ao_ao, &
+ matrix_type=dbcsr_type_no_symmetry, &
+ row_blk_size=blk_ao, col_blk_size=blk_ao)
+
+ ! 4. Convert FM to Sparse DBCSR
+ CALL copy_fm_to_dbcsr(fm_G, matrix_G_ao, keep_sparsity=.FALSE.)
+
+ ! 5. Transform to Grid Basis: G_grid = phi * G_ao * phi^T
+ ! G^occ/vir_ll'(i|τ|,k=0) = sum_µν Φ_µ(r_l) G^occ/vir_µν Φ_ν(r_l')
+ CALL contract_A_B_A("N", "T", mat_phi_mu_l, matrix_G_ao, matrix_G_grid, eps_filter)
+
+ ! 6. Release AO matrix and topology
+ CALL release_dbcsr_topology_and_matrices(dist=dist_ao_ao, mapped_dist=dist_row_ao, m1=matrix_G_ao)
+
+ CALL timestop(handle)
+
+ END SUBROUTINE build_G_grid
+
+! **************************************************************************************************
+!> \brief Generalized routine to compute OUT = A * B * A^T OR OUT = A^T * B * A using DBCSR
+!> \param transA_left ...
+!> \param transA_right ...
+!> \param matrix_A ...
+!> \param matrix_B ...
+!> \param matrix_out ...
+!> \param eps_filter ...
+! **************************************************************************************************
+
+ SUBROUTINE contract_A_B_A(transA_left, transA_right, matrix_A, matrix_B, matrix_out, eps_filter)
+
+ CHARACTER(LEN=1), INTENT(IN) :: transA_left, transA_right
+ TYPE(dbcsr_type), INTENT(INOUT) :: matrix_A, matrix_B, matrix_out
+ REAL(KIND=dp), INTENT(IN) :: eps_filter
+
+ CHARACTER(LEN=*), PARAMETER :: routineN = 'contract_A_B_A'
+
+ INTEGER :: handle
+ TYPE(dbcsr_type) :: matrix_tmp
+
+ CALL timeset(routineN, handle)
+
+ CALL dbcsr_create(matrix_tmp, template=matrix_A)
+
+ IF (transA_left == "N" .AND. transA_right == "T") THEN
+ ! Path 1: Out = A * B * A^T
+ CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_A, matrix_B, &
+ 0.0_dp, matrix_tmp, filter_eps=eps_filter)
+ CALL dbcsr_multiply("N", "T", 1.0_dp, matrix_tmp, matrix_A, &
+ 0.0_dp, matrix_out, filter_eps=eps_filter)
+
+ ELSE IF (transA_left == "T" .AND. transA_right == "N") THEN
+ ! Path 2: Out = A^T * B * A
+ CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_B, matrix_A, &
+ 0.0_dp, matrix_tmp, filter_eps=eps_filter)
+ CALL dbcsr_multiply("T", "N", 1.0_dp, matrix_A, matrix_tmp, &
+ 0.0_dp, matrix_out, filter_eps=eps_filter)
+ ELSE
+ CPABORT("Unsupported transposition pair in contract_A_B_A")
+ END IF
+
+ CALL dbcsr_release(matrix_tmp)
+
+ CALL timestop(handle)
+
+ END SUBROUTINE contract_A_B_A
+
+! **************************************************************************************************
+!> \brief Computes C = A ◦ B (Element-wise Hadamard product) for sparse DBCSR matrices.
+!> \param matrix_A ...
+!> \param matrix_B ...
+!> \param matrix_C ...
+!> \param fac (Scaling factor applied to the product)
+! **************************************************************************************************
+
+ SUBROUTINE hadamard_product(matrix_A, matrix_B, matrix_C, fac)
+
+ TYPE(dbcsr_type), INTENT(INOUT) :: matrix_A, matrix_B, matrix_C
+ REAL(KIND=dp), INTENT(IN) :: fac
+
+ CHARACTER(LEN=*), PARAMETER :: routineN = 'hadamard_product'
+
+ INTEGER :: col, handle, row
+ LOGICAL :: found
+ REAL(KIND=dp), DIMENSION(:, :), POINTER :: blk_B, blk_C
+ TYPE(dbcsr_iterator_type) :: iter
+
+ CALL timeset(routineN, handle)
+
+ CALL dbcsr_copy(matrix_C, matrix_A)
+
+ CALL dbcsr_iterator_start(iter, matrix_C)
+ DO WHILE (dbcsr_iterator_blocks_left(iter))
+ CALL dbcsr_iterator_next_block(iter, row, col, blk_C)
+
+ CALL dbcsr_get_block_p(matrix_B, row, col, blk_B, found)
+
+ IF (found) THEN
+ blk_C(:, :) = fac*blk_C(:, :)*blk_B(:, :)
+ ELSE
+ ! If B is sparse here, the product is zero
+ blk_C(:, :) = 0.0_dp
+ END IF
+ END DO
+ CALL dbcsr_iterator_stop(iter)
+
+ CALL timestop(handle)
+
+ END SUBROUTINE hadamard_product
+
+! **************************************************************************************************
+!> \brief Computes the exact exchange part of the GW self-energy
+!> \param bs_env ...
+!> \param qs_env ...
+!> \param mat_phi_mu_l ...
+!> \param mat_Z_lP ...
+!> \param fm_Sigma_x_Gamma ...
+! **************************************************************************************************
+
+ SUBROUTINE compute_Sigma_x(bs_env, qs_env, mat_phi_mu_l, mat_Z_lP, fm_Sigma_x_Gamma)
+
+ TYPE(post_scf_bandstructure_type), POINTER :: bs_env
+ TYPE(qs_environment_type), POINTER :: qs_env
+ TYPE(dbcsr_type), INTENT(INOUT) :: mat_phi_mu_l, mat_Z_lP
+ TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_Sigma_x_Gamma
+
+ CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_Sigma_x'
+
+ INTEGER :: handle, ispin
+ INTEGER, DIMENSION(:), POINTER :: blk_aux, blk_grid, dist_col_grid, &
+ dist_row_aux
+ REAL(KIND=dp) :: t1
+ TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_Vtr_Gamma
+ TYPE(dbcsr_distribution_type) :: dist_aux_aux, dist_grid_grid
+ TYPE(dbcsr_type) :: mat_Sigma_x_Gamma, matrix_D_grid, &
+ matrix_Sigma_x_grid, matrix_V_aux, &
+ matrix_V_grid
+
+ CALL timeset(routineN, handle)
+
+ t1 = m_walltime()
+
+ ALLOCATE (fm_Sigma_x_Gamma(bs_env%n_spin))
+ DO ispin = 1, bs_env%n_spin
+ CALL cp_fm_create(fm_Sigma_x_Gamma(ispin), bs_env%fm_s_Gamma%matrix_struct)
+ END DO
+
+ CALL dbcsr_create(mat_Sigma_x_Gamma, template=bs_env%mat_ao_ao%matrix)
+
+ ! =========================================================================
+ ! 1. SETUP CORE TOPOLOGIES
+ ! =========================================================================
+ CALL setup_square_topology(mat_phi_mu_l, 'ROW', dist_grid_grid, blk_grid, dist_col_grid)
+ CALL setup_square_topology(mat_Z_lP, 'COL', dist_aux_aux, blk_aux, dist_row_aux)
+
+ ! =========================================================================
+ ! 2. COMPUTE V^tr_ll'
+ ! =========================================================================
+ CALL RI_2c_integral_mat(qs_env, fm_Vtr_Gamma, bs_env%fm_RI_RI, bs_env%n_RI, &
+ bs_env%trunc_coulomb, do_kpoints=.FALSE.)
+
+ ! M^-1 * V^tr * M^-1 directly modifies fm_Vtr_Gamma(:, 1)
+ CALL multiply_fm_W_MIC_time_with_Minv_Gamma(bs_env, qs_env, fm_Vtr_Gamma(:, 1))
+
+ CALL dbcsr_create(matrix_V_aux, "V_aux", dist_aux_aux, dbcsr_type_no_symmetry, blk_aux, blk_aux)
+ CALL dbcsr_create(matrix_V_grid, "V_grid", dist_grid_grid, dbcsr_type_no_symmetry, blk_grid, blk_grid)
+
+ CALL copy_fm_to_dbcsr(fm_Vtr_Gamma(1, 1), matrix_V_aux, keep_sparsity=.FALSE.)
+
+ ! V^tr_ll' = sum_PQ Z_lP V^trunc_PQ Z_l'Q
+ CALL contract_A_B_A("N", "T", mat_Z_lP, matrix_V_aux, matrix_V_grid, bs_env%eps_filter)
+ CALL dbcsr_release(matrix_V_aux)
+
+ ! =========================================================================
+ ! 3. SPIN LOOP FOR EXACT EXCHANGE
+ ! =========================================================================
+ DO ispin = 1, bs_env%n_spin
+
+ ! Density matrix on grid is essentially G_occ at tau = 0.0
+ ! D_µν = sum_n^occ C_µn(k=0) C_νn(k=0)
+ ! D_ll' = sum_µν Φ_µ(r_l) D_µν Φ_ν(r_l')
+ CALL dbcsr_create(matrix_D_grid, "D_grid", dist_grid_grid, dbcsr_type_no_symmetry, blk_grid, blk_grid)
+ CALL build_G_grid(bs_env, 0.0_dp, ispin, .TRUE., .FALSE., mat_phi_mu_l, matrix_D_grid, bs_env%eps_filter)
+
+ ! Element-wise Hadamard product: Σ^x_grid = D_grid ◦ V_grid
+ ! Σ^x_ll' = D_ll' * V^tr_ll'
+ CALL dbcsr_create(matrix_Sigma_x_grid, template=matrix_V_grid)
+ CALL hadamard_product(matrix_D_grid, matrix_V_grid, matrix_Sigma_x_grid, 1.0_dp)
+
+ CALL dbcsr_release(matrix_D_grid)
+
+ ! Transform back to AO basis: Σ^x_ao = -1.0 * phi^T * Σ^x_grid * phi
+ ! Σ^x_λσ(k=0) = -sum_ll' Φ_λ(r_l) Σ^x_ll' Φ_σ(r_l')
+ CALL contract_A_B_A("T", "N", mat_phi_mu_l, matrix_Sigma_x_grid, mat_Sigma_x_Gamma, bs_env%eps_filter)
+ CALL dbcsr_scale(mat_Sigma_x_Gamma, -1.0_dp)
+
+ CALL dbcsr_release(matrix_Sigma_x_grid)
+
+ ! Data I/O and Export to CP2K Full Matrices
+ CALL copy_dbcsr_to_fm(mat_Sigma_x_Gamma, fm_Sigma_x_Gamma(ispin))
+
+ END DO ! ispin
+
+ IF (bs_env%unit_nr > 0) THEN
+ WRITE (bs_env%unit_nr, '(T2,A,T58,A,F7.1,A)') &
+ 'Computed Σ^x(k=0),', ' Execution time', m_walltime() - t1, ' s'
+ WRITE (bs_env%unit_nr, '(A)') ' '
+ END IF
+
+ ! =========================================================================
+ ! 4. CLEANUP
+ ! =========================================================================
+ CALL release_dbcsr_topology_and_matrices(dist=dist_grid_grid, mapped_dist=dist_col_grid, &
+ m1=mat_Sigma_x_Gamma, m2=matrix_V_grid)
+ CALL release_dbcsr_topology_and_matrices(dist=dist_aux_aux, mapped_dist=dist_row_aux)
+
+ CALL cp_fm_release(fm_Vtr_Gamma)
+
+ CALL timestop(handle)
+
+ END SUBROUTINE compute_Sigma_x
+
+! **************************************************************************************************
+!> \brief Computes the correlation part of the GW self-energy
+!> \param bs_env ...
+!> \param fm_W_MIC_time ...
+!> \param mat_phi_mu_l ...
+!> \param mat_Z_lP ...
+!> \param fm_Sigma_c_Gamma_time ...
+! **************************************************************************************************
+
+ SUBROUTINE compute_Sigma_c(bs_env, fm_W_MIC_time, mat_phi_mu_l, mat_Z_lP, fm_Sigma_c_Gamma_time)
+
+ TYPE(post_scf_bandstructure_type), POINTER :: bs_env
+ TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_W_MIC_time
+ TYPE(dbcsr_type), INTENT(INOUT) :: mat_phi_mu_l, mat_Z_lP
+ TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_Sigma_c_Gamma_time
+
+ CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_Sigma_c'
+
+ INTEGER :: handle, i_t, ispin
+ INTEGER, DIMENSION(:), POINTER :: blk_aux, blk_grid, dist_col_grid, &
+ dist_row_aux
+ REAL(KIND=dp) :: t1, tau
+ TYPE(dbcsr_distribution_type) :: dist_aux_aux, dist_grid_grid
+ TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_Sigma_neg_tau, mat_Sigma_pos_tau
+ TYPE(dbcsr_type) :: matrix_G_occ_grid, matrix_G_vir_grid, matrix_Sigma_neg_grid, &
+ matrix_Sigma_pos_grid, matrix_W_aux, matrix_W_grid
+
+ CALL timeset(routineN, handle)
+
+ ! =========================================================================
+ ! 1. SETUP CORE TOPOLOGIES AND PRE-ALLOCATE OUTPUT ARRAYS
+ ! =========================================================================
+ CALL setup_square_topology(mat_phi_mu_l, 'ROW', dist_grid_grid, blk_grid, dist_col_grid)
+ CALL setup_square_topology(mat_Z_lP, 'COL', dist_aux_aux, blk_aux, dist_row_aux)
+
+ ! Pre-allocate local DBCSR matrices to act as targets for final output
+ NULLIFY (mat_Sigma_neg_tau, mat_Sigma_pos_tau)
+ ALLOCATE (mat_Sigma_neg_tau(bs_env%num_time_freq_points, bs_env%n_spin))
+ ALLOCATE (mat_Sigma_pos_tau(bs_env%num_time_freq_points, bs_env%n_spin))
+
+ DO i_t = 1, bs_env%num_time_freq_points
+ DO ispin = 1, bs_env%n_spin
+ ALLOCATE (mat_Sigma_neg_tau(i_t, ispin)%matrix)
+ ALLOCATE (mat_Sigma_pos_tau(i_t, ispin)%matrix)
+ CALL dbcsr_create(mat_Sigma_neg_tau(i_t, ispin)%matrix, template=bs_env%mat_ao_ao%matrix)
+ CALL dbcsr_create(mat_Sigma_pos_tau(i_t, ispin)%matrix, template=bs_env%mat_ao_ao%matrix)
+ END DO
+ END DO
+
+ ! =========================================================================
+ ! 2. MAIN IMAGINARY TIME LOOP
+ ! =========================================================================
+ DO i_t = 1, bs_env%num_time_freq_points
+ tau = bs_env%imag_time_points(i_t)
+
+ ! -------------------------------------------------------------------
+ ! Compute W_grid = Z * W_aux * Z^T
+ ! -------------------------------------------------------------------
+ CALL dbcsr_create(matrix_W_aux, "W_aux", dist_aux_aux, dbcsr_type_no_symmetry, blk_aux, blk_aux)
+ CALL dbcsr_create(matrix_W_grid, "W_grid", dist_grid_grid, dbcsr_type_no_symmetry, blk_grid, blk_grid)
+
+ CALL copy_fm_to_dbcsr(fm_W_MIC_time(i_t), matrix_W_aux, keep_sparsity=.FALSE.)
+
+ ! W^MIC_ll'(iτ,k=0) = sum_PQ Z_lP W^MIC_PQ(iτ) Z_l'Q
+ CALL contract_A_B_A("N", "T", mat_Z_lP, matrix_W_aux, matrix_W_grid, bs_env%eps_filter)
+
+ CALL dbcsr_release(matrix_W_aux) ! Clean up aux basis immediately
+
+ DO ispin = 1, bs_env%n_spin
+ t1 = m_walltime()
+
+ ! -------------------------------------------------------------------
+ ! A. Transform Green's Functions to the Grid
+ ! -------------------------------------------------------------------
+ CALL dbcsr_create(matrix_G_occ_grid, "G_occ_grid", dist_grid_grid, dbcsr_type_no_symmetry, blk_grid, blk_grid)
+ CALL dbcsr_create(matrix_G_vir_grid, "G_vir_grid", dist_grid_grid, dbcsr_type_no_symmetry, blk_grid, blk_grid)
+
+ ! G^occ_µλ(i|τ|,k=0) = sum_G^occ_µλn^occ C_µn(k=0) e^(-|(ϵ_nk=0-ϵ_F)τ|) C_λn(k=0)
+ ! G^occ_ll'(i|τ|,k=0) = sum_µν Φ_µ(r_l) G^occ_µν Φ_ν(r_l')
+ CALL build_G_grid(bs_env, tau, ispin, .TRUE., .FALSE., mat_phi_mu_l, matrix_G_occ_grid, bs_env%eps_filter)
+
+ ! G^vir_µλ(i|τ|,k=0) = sum_n^vir C_µn(k=0) e^(-|(ϵ_nk=0-ϵ_F)τ|) C_λn(k=0)
+ ! G^vir_ll'(i|τ|,k=0) = sum_µν Φ_µ(r_l) G^vir_µν Φ_ν(r_l')
+ CALL build_G_grid(bs_env, tau, ispin, .FALSE., .TRUE., mat_phi_mu_l, matrix_G_vir_grid, bs_env%eps_filter)
+
+ ! -------------------------------------------------------------------
+ ! B. Element-wise Hadamard Products for Sigma_c on Grid
+ ! Σ_neg_grid = G_occ_grid ◦ W_grid
+ ! Σ_pos_grid = G_vir_grid ◦ W_grid
+ ! -------------------------------------------------------------------
+ CALL dbcsr_create(matrix_Sigma_neg_grid, template=matrix_W_grid)
+ CALL dbcsr_create(matrix_Sigma_pos_grid, template=matrix_W_grid)
+
+ ! Σ^c_ll'(iτ,k=0) = -G^occ_ll'(i|τ|,k=0) * W^MIC_ll'(iτ,k=0), for τ < 0
+ CALL hadamard_product(matrix_G_occ_grid, matrix_W_grid, matrix_Sigma_neg_grid, 1.0_dp)
+
+ ! Σ^c_ll'(iτ,k=0) = G^vir_ll'(i|τ|,k=0) * W^MIC_ll'(iτ,k=0), for τ > 0
+ CALL hadamard_product(matrix_G_vir_grid, matrix_W_grid, matrix_Sigma_pos_grid, 1.0_dp)
+
+ ! Instantly purge massive G_grid arrays to save memory
+ CALL dbcsr_release(matrix_G_occ_grid)
+ CALL dbcsr_release(matrix_G_vir_grid)
+
+ ! -------------------------------------------------------------------
+ ! C. Transform Sigma back to AO Basis
+ ! Σ_AO = phi^T * Σ_grid * phi
+ ! -------------------------------------------------------------------
+
+ ! Σ^c_λσ(iτ,k=0) = sum_ll' Φ_λ(r_l) Σ^c_ll'(iτ,k=0) Φ_σ(r_l'), for τ < 0
+ CALL contract_A_B_A("T", "N", mat_phi_mu_l, matrix_Sigma_neg_grid, &
+ mat_Sigma_neg_tau(i_t, ispin)%matrix, bs_env%eps_filter)
+ CALL dbcsr_scale(mat_Sigma_neg_tau(i_t, ispin)%matrix, -1.0_dp)
+
+ ! Σ^c_λσ(iτ,k=0) = sum_ll' Φ_λ(r_l) Σ^c_ll'(iτ,k=0) Φ_σ(r_l'), for τ > 0
+ CALL contract_A_B_A("T", "N", mat_phi_mu_l, matrix_Sigma_pos_grid, &
+ mat_Sigma_pos_tau(i_t, ispin)%matrix, bs_env%eps_filter)
+
+ ! Purge Grid Sigma arrays
+ CALL dbcsr_release(matrix_Sigma_neg_grid)
+ CALL dbcsr_release(matrix_Sigma_pos_grid)
+
+ IF (bs_env%unit_nr > 0) THEN
+ WRITE (bs_env%unit_nr, '(T2,A,I10,A,I3,A,F7.1,A)') &
+ 'Computed Σ^c(iτ,k=0) for time point ', i_t, ' /', bs_env%num_time_freq_points, &
+ ', Execution time', m_walltime() - t1, ' s'
+ END IF
+
+ END DO ! ispin
+
+ ! Release the W_grid for this time point
+ CALL dbcsr_release(matrix_W_grid)
+
+ END DO ! i_t
+
+ IF (bs_env%unit_nr > 0) WRITE (bs_env%unit_nr, '(A)') ' '
+
+ ! -------------------------------------------------------------------------
+ ! 3. FINALIZE AND CLEANUP
+ ! -------------------------------------------------------------------------
+ CALL fill_fm_Sigma_c_Gamma_time(fm_Sigma_c_Gamma_time, bs_env, &
+ mat_Sigma_pos_tau, mat_Sigma_neg_tau)
+
+ CALL cp_fm_release(fm_W_MIC_time)
+
+ CALL dbcsr_deallocate_matrix_set(mat_Sigma_neg_tau)
+ CALL dbcsr_deallocate_matrix_set(mat_Sigma_pos_tau)
+
+ CALL release_dbcsr_topology_and_matrices(dist=dist_grid_grid, mapped_dist=dist_col_grid)
+ CALL release_dbcsr_topology_and_matrices(dist=dist_aux_aux, mapped_dist=dist_row_aux)
+
+ CALL delete_unnecessary_files(bs_env)
+ CALL timestop(handle)
+
+ END SUBROUTINE compute_Sigma_c
+
+! **************************************************************************************************
+!> \brief DBCSR Topology Generation
+!> \param matrix_template ...
+!> \param dim_type ...
+!> \param square_dist ...
+!> \param blk_sizes ...
+!> \param mapped_dist ...
+! **************************************************************************************************
+
+ SUBROUTINE setup_square_topology(matrix_template, dim_type, square_dist, blk_sizes, mapped_dist)
+
+ TYPE(dbcsr_type), INTENT(IN) :: matrix_template
+ CHARACTER(LEN=*), INTENT(IN) :: dim_type
+ TYPE(dbcsr_distribution_type), INTENT(OUT) :: square_dist
+ INTEGER, DIMENSION(:), INTENT(OUT), POINTER :: blk_sizes, mapped_dist
+
+ INTEGER :: i, np
+ INTEGER, DIMENSION(:), POINTER :: col_blk, col_dist, row_blk, row_dist
+ TYPE(dbcsr_distribution_type) :: dist_template
+
+ CALL dbcsr_get_info(matrix_template, distribution=dist_template, &
+ row_blk_size=row_blk, col_blk_size=col_blk)
+ CALL dbcsr_distribution_get(dist_template, row_dist=row_dist, col_dist=col_dist)
+
+ IF (TRIM(dim_type) == 'ROW') THEN
+ ! Creates ROW x ROW (e.g., Grid x Grid from mat_phi_mu_l)
+ blk_sizes => row_blk
+ np = MAXVAL(col_dist) + 1 ! npcol
+ ALLOCATE (mapped_dist(SIZE(blk_sizes)))
+ DO i = 1, SIZE(blk_sizes)
+ mapped_dist(i) = MOD(i - 1, np)
+ END DO
+ CALL dbcsr_distribution_new(square_dist, template=dist_template, &
+ row_dist=row_dist, col_dist=mapped_dist)
+
+ ELSE IF (TRIM(dim_type) == 'COL') THEN
+ ! Creates COL x COL (e.g., Aux x Aux from mat_Z_lP)
+ blk_sizes => col_blk
+ np = MAXVAL(row_dist) + 1 ! nprow
+ ALLOCATE (mapped_dist(SIZE(blk_sizes)))
+ DO i = 1, SIZE(blk_sizes)
+ mapped_dist(i) = MOD(i - 1, np)
+ END DO
+ CALL dbcsr_distribution_new(square_dist, template=dist_template, &
+ row_dist=mapped_dist, col_dist=col_dist)
+ END IF
+
+ END SUBROUTINE setup_square_topology
+
+! **************************************************************************************************
+!> \brief DBCSR matrices deallocation
+!> \param dist ...
+!> \param mapped_dist ...
+!> \param m1 ...
+!> \param m2 ...
+!> \param m3 ...
+!> \param m4 ...
+! **************************************************************************************************
+
+ SUBROUTINE release_dbcsr_topology_and_matrices(dist, mapped_dist, m1, m2, m3, m4)
+
+ TYPE(dbcsr_distribution_type), INTENT(INOUT), &
+ OPTIONAL :: dist
+ INTEGER, DIMENSION(:), INTENT(INOUT), OPTIONAL, &
+ POINTER :: mapped_dist
+ TYPE(dbcsr_type), INTENT(INOUT), OPTIONAL :: m1, m2, m3, m4
+
+ IF (PRESENT(dist)) CALL dbcsr_distribution_release(dist)
+ IF (PRESENT(mapped_dist)) THEN
+ IF (ASSOCIATED(mapped_dist)) THEN
+ DEALLOCATE (mapped_dist)
+ NULLIFY (mapped_dist)
+ END IF
+ END IF
+ IF (PRESENT(m1)) CALL dbcsr_release(m1)
+ IF (PRESENT(m2)) CALL dbcsr_release(m2)
+ IF (PRESENT(m3)) CALL dbcsr_release(m3)
+ IF (PRESENT(m4)) CALL dbcsr_release(m4)
+
+ END SUBROUTINE release_dbcsr_topology_and_matrices
+
+END MODULE gw_large_cell_Gamma_ri_rs
diff --git a/src/gw_main.F b/src/gw_main.F
index 52bf72305d..a912b6a228 100644
--- a/src/gw_main.F
+++ b/src/gw_main.F
@@ -12,9 +12,11 @@
! **************************************************************************************************
MODULE gw_main
USE gw_large_cell_Gamma, ONLY: gw_calc_large_cell_Gamma
+ USE gw_large_cell_Gamma_ri_rs, ONLY: gw_calc_large_cell_Gamma_ri_rs
USE gw_small_cell_full_kp, ONLY: gw_calc_small_cell_full_kp
USE gw_utils, ONLY: create_and_init_bs_env_for_gw
USE input_constants, ONLY: large_cell_Gamma,&
+ large_cell_Gamma_ri_rs,&
small_cell_full_kp
USE input_section_types, ONLY: section_vals_type
USE post_scf_bandstructure_types, ONLY: post_scf_bandstructure_type
@@ -37,6 +39,7 @@ CONTAINS
!> \param bs_env ...
!> \param post_scf_bandstructure_section ...
!> \par History
+!> * 04.2026 Added GW RI-RS module
!> * 07.2023 created [Jan Wilhelm]
! **************************************************************************************************
SUBROUTINE gw(qs_env, bs_env, post_scf_bandstructure_section)
@@ -62,6 +65,10 @@ CONTAINS
CALL gw_calc_large_cell_Gamma(qs_env, bs_env)
+ CASE (large_cell_Gamma_ri_rs)
+
+ CALL gw_calc_large_cell_Gamma_ri_rs(qs_env, bs_env)
+
END SELECT
CALL timestop(handle)
diff --git a/src/gw_utils.F b/src/gw_utils.F
index 6ed10df428..64a36aa193 100644
--- a/src/gw_utils.F
+++ b/src/gw_utils.F
@@ -62,6 +62,7 @@ MODULE gw_utils
USE gw_integrals, ONLY: build_3c_integral_block
USE input_constants, ONLY: do_potential_truncated,&
large_cell_Gamma,&
+ large_cell_Gamma_ri_rs,&
ri_rpa_g0w0_crossing_newton,&
rtp_method_bse,&
small_cell_full_kp,&
@@ -189,7 +190,7 @@ CONTAINS
CALL create_tensors(qs_env, bs_env)
SELECT CASE (bs_env%small_cell_full_kp_or_large_cell_Gamma)
- CASE (large_cell_Gamma)
+ CASE (large_cell_Gamma, large_cell_Gamma_ri_rs)
CALL allocate_GW_eigenvalues(bs_env)
@@ -499,7 +500,7 @@ CONTAINS
nkp_grid_extra(i_dim) = 1
CASE (1)
SELECT CASE (bs_env%small_cell_full_kp_or_large_cell_Gamma)
- CASE (large_cell_Gamma)
+ CASE (large_cell_Gamma, large_cell_Gamma_ri_rs)
nkp_grid(i_dim) = 4
nkp_grid_extra(i_dim) = 6
CASE (small_cell_full_kp)
@@ -1252,12 +1253,13 @@ CONTAINS
CHARACTER(LEN=9) :: frmt
CHARACTER(len=default_path_length) :: f_chi, f_s_n, f_s_p, f_s_x, f_w_t, &
- prefix, project_name
+ prefix, project_name, Z_lP_name
INTEGER :: handle, i_spin, i_t_or_w, ind, n_spin, &
num_time_freq_points
LOGICAL :: chi_exists, Sigma_neg_time_exists, &
Sigma_pos_time_exists, &
- Sigma_x_spin_exists, W_time_exists
+ Sigma_x_spin_exists, W_time_exists, &
+ Z_lP_exists
TYPE(cp_logger_type), POINTER :: logger
TYPE(section_vals_type), POINTER :: input, print_key
@@ -1335,6 +1337,13 @@ CONTAINS
bs_env%all_W_exist = bs_env%all_W_exist .AND. W_time_exists
END IF
+ ! Check for Restart Z_lP file
+ IF (bs_env%do_gw_ri_rs) THEN
+ WRITE (Z_lP_name, '(3A)') TRIM(prefix), "Z_lP", ".matrix"
+ INQUIRE (file=TRIM(Z_lP_name), exist=Z_lP_exists)
+ bs_env%ri_rs%Z_lP_exists = Z_lP_exists
+ END IF
+
IF (bs_env%all_W_exist) THEN
bs_env%read_chi(:) = .FALSE.
bs_env%calc_chi(:) = .FALSE.
@@ -1681,6 +1690,14 @@ CONTAINS
WRITE (u, "(T2,A,L55)") 'Input: Apply Hedin shift', bs_env%do_hedin_shift
WRITE (u, '(T2,A,F37.1,A)') 'Input: Available memory per MPI process', &
bs_env%input_memory_per_proc_GB, ' GB'
+ IF (bs_env%do_gw_ri_rs) THEN
+ WRITE (u, FMT="(T2,A,ES44.1)") " "
+ WRITE (u, FMT="(T2,A,ES37.1)") "INPUT: Regularization parameter for RI-RS ", bs_env%ri_rs%tikhonov
+ WRITE (u, FMT="(T2,A,F31.1,A)") "INPUT: Cutoff radius for grid points in RI-RS ", &
+ bs_env%ri_rs%cutoff_radius_ri_rs*angstrom, " Å"
+ WRITE (u, FMT="(T2,A,I42)") "INPUT: Chunk size for DBCSR matrices ", bs_env%ri_rs%chunk_size_dbcsr
+ WRITE (u, FMT="(T2,A,ES44.1)") " "
+ END IF
END IF
CALL timestop(handle)
@@ -1738,7 +1755,7 @@ CONTAINS
energy_ex = energy%ex
SELECT CASE (bs_env%small_cell_full_kp_or_large_cell_Gamma)
- CASE (large_cell_Gamma)
+ CASE (large_cell_Gamma, large_cell_Gamma_ri_rs)
NULLIFY (mat_ks_without_v_xc)
CALL dbcsr_allocate_matrix_set(mat_ks_without_v_xc, bs_env%n_spin)
@@ -1857,7 +1874,7 @@ CONTAINS
DO ispin = 1, bs_env%n_spin
homo = bs_env%n_occ(ispin)
SELECT CASE (bs_env%small_cell_full_kp_or_large_cell_Gamma)
- CASE (large_cell_Gamma)
+ CASE (large_cell_Gamma, large_cell_Gamma_ri_rs)
E_min_ispin = bs_env%eigenval_scf_Gamma(homo + 1, ispin) - &
bs_env%eigenval_scf_Gamma(homo, ispin)
E_max_ispin = bs_env%eigenval_scf_Gamma(n_mo, ispin) - &
@@ -3317,7 +3334,7 @@ CONTAINS
fname = "bandstructure_SCF_and_G0W0"
- IF (ikp_for_print == 1) THEN
+ IF (ikp_for_print == 1 .AND. ispin == 1) THEN
CALL open_file(TRIM(fname), unit_number=iunit, file_status="REPLACE", &
file_action="WRITE")
ELSE
@@ -3326,8 +3343,8 @@ CONTAINS
END IF
WRITE (iunit, "(A)") " "
- WRITE (iunit, "(A10,I7,A25,3F10.4)") "kpoint: ", ikp_for_print, "coordinate: ", &
- bs_env%kpoints_DOS%xkp(:, ikp)
+ WRITE (iunit, "(A10,I7,A25,3F10.4,T90,A7,I2)") "kpoint: ", ikp_for_print, "coordinate: ", &
+ bs_env%kpoints_DOS%xkp(:, ikp), "spin: ", ispin
WRITE (iunit, "(A)") " "
WRITE (iunit, "(A5,A12,3A17,A16,A18)") "n", "k", "ϵ_nk^DFT (eV)", "Σ^c_nk (eV)", &
"Σ^x_nk (eV)", "v_nk^xc (eV)", "ϵ_nk^G0W0 (eV)"
diff --git a/src/input_constants.F b/src/input_constants.F
index 076cdd6721..3a683f126a 100644
--- a/src/input_constants.F
+++ b/src/input_constants.F
@@ -1114,7 +1114,8 @@ MODULE input_constants
large_cell_Gamma = 32, &
G0W0 = 35, &
evGW0 = 36, &
- evGW = 37
+ evGW = 37, &
+ large_cell_Gamma_ri_rs = 38
! periodic RESP parameters
INTEGER, PARAMETER, PUBLIC :: do_resp_x_dir = 0, &
diff --git a/src/input_cp2k_properties_dft.F b/src/input_cp2k_properties_dft.F
index 7e311e7959..bfb751b31f 100644
--- a/src/input_cp2k_properties_dft.F
+++ b/src/input_cp2k_properties_dft.F
@@ -2258,6 +2258,10 @@ CONTAINS
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
+ CALL create_gw_ri_rs_section(subsection)
+ CALL section_add_subsection(section, subsection)
+ CALL section_release(subsection)
+
CALL create_soc_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
@@ -2480,6 +2484,64 @@ CONTAINS
END SUBROUTINE create_gw_section
+! **************************************************************************************************
+!> \brief creates an input section for Real-Space Resolution of Identity GW
+!> \param section section to create
+!> \par History
+!> * 04.2026 created [Ritaj Tyagi]
+! **************************************************************************************************
+ SUBROUTINE create_gw_ri_rs_section(section)
+ TYPE(section_type), POINTER :: section
+
+ TYPE(keyword_type), POINTER :: keyword
+
+ CPASSERT(.NOT. ASSOCIATED(section))
+ CALL section_create(section, __LOCATION__, name="GW_RI_RS", &
+ description="Parameters needed to set up a RI-RS based GW calculation", &
+ n_keywords=1, n_subsections=1, repeats=.FALSE.)
+
+ NULLIFY (keyword)
+ CALL keyword_create(keyword, __LOCATION__, &
+ name="_SECTION_PARAMETERS_", &
+ description="Controls the activation of the GW RI-RS calculation.", &
+ default_l_val=.FALSE., &
+ lone_keyword_l_val=.TRUE.)
+ CALL section_add_keyword(section, keyword)
+ CALL keyword_release(keyword)
+
+ CALL keyword_create(keyword, __LOCATION__, name="TIKHONOV", &
+ description="Parameter for regularization used in RI-RS. "// &
+ "See Equation (9) in 10.1063/1.5090605 for more details", &
+ usage="TIKHONOV 1.0E-8", &
+ default_r_val=1.0E-08_dp)
+ CALL section_add_keyword(section, keyword)
+ CALL keyword_release(keyword)
+
+ CALL keyword_create(keyword, __LOCATION__, name="GRID_SELECT", &
+ description="Selection of grid type (1) def2-TZVPP (2) cc-pVTZ ", &
+ usage="GRID_SELECT 1", &
+ default_i_val=1)
+ CALL section_add_keyword(section, keyword)
+ CALL keyword_release(keyword)
+
+ CALL keyword_create(keyword, __LOCATION__, name="CHUNK_SIZE_DBCSR", &
+ description="Chunk size for DBCSR matrices", &
+ usage="CHUNK_SIZE_DBCSR 256", &
+ default_i_val=256)
+ CALL section_add_keyword(section, keyword)
+ CALL keyword_release(keyword)
+
+ CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS_RI_RS", &
+ description="The cutoff radius (in Angstrom) for the Resolution "// &
+ "of Identity Real Space Approximation", &
+ usage="CUTOFF_RADIUS_RI_RS 15.0", &
+ default_r_val=cp_unit_to_cp2k(value=15.0_dp, unit_str="angstrom"), &
+ type_of_var=real_t, unit_str="angstrom")
+ CALL section_add_keyword(section, keyword)
+ CALL keyword_release(keyword)
+
+ END SUBROUTINE create_gw_ri_rs_section
+
! **************************************************************************************************
!> \brief creates an input section for calculation SOC for the electronic band structure
!> \param section section to create
diff --git a/src/post_scf_bandstructure_types.F b/src/post_scf_bandstructure_types.F
index 6586c2e17e..36df0b8340 100644
--- a/src/post_scf_bandstructure_types.F
+++ b/src/post_scf_bandstructure_types.F
@@ -15,7 +15,8 @@ MODULE post_scf_bandstructure_types
USE cp_cfm_types, ONLY: cp_cfm_release,&
cp_cfm_type
USE cp_dbcsr_api, ONLY: dbcsr_p_type,&
- dbcsr_release
+ dbcsr_release,&
+ dbcsr_type
USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
USE cp_fm_types, ONLY: cp_fm_release,&
cp_fm_type
@@ -55,12 +56,38 @@ MODULE post_scf_bandstructure_types
REAL(KIND=dp), DIMENSION(:, :, :), ALLOCATABLE :: data_3
END TYPE data_3_type
+ ! data types for GW RI-RS code
+ TYPE rirs_grid_type
+ INTEGER :: npts
+ REAL(KIND=dp), ALLOCATABLE :: raw_points(:, :)
+ END TYPE rirs_grid_type
+
+ TYPE ri_rs_env
+
+ ! Input parameters for RI-RS
+ INTEGER :: grid_select = 1
+ INTEGER :: chunk_size_dbcsr = 256
+ REAL(KIND=dp) :: tikhonov = 1.0E-08_dp
+ REAL(KIND=dp) :: cutoff_radius_ri_rs = 30.0_dp
+
+ ! Data types for building grid points
+ TYPE(rirs_grid_type), ALLOCATABLE :: grid_cache(:)
+
+ ! Data types for storing RI-RS matrices
+ TYPE(dbcsr_type) :: mat_phi_mu_l
+ TYPE(dbcsr_type) :: mat_Z_lP
+ REAL(KIND=dp), ALLOCATABLE :: grid_points(:, :)
+ LOGICAL :: Z_lP_exists = .FALSE.
+
+ END TYPE ri_rs_env
+
TYPE post_scf_bandstructure_type
! decide which calculations will be done
LOGICAL :: do_gw = .FALSE., &
do_soc = .FALSE., &
- do_ldos = .FALSE.
+ do_ldos = .FALSE., &
+ do_gw_ri_rs = .FALSE.
! various eigenvalues computed in GW code, some depend on k-points
! and have therefore three dimensions (band index, k-point, spin)
@@ -79,6 +106,9 @@ MODULE post_scf_bandstructure_types
! parameters that influence the GW flavor
LOGICAL :: do_hedin_shift = .FALSE.
+ ! parameters for RI-RS implementation of GW
+ TYPE(ri_rs_env) :: ri_rs
+
! general parameters on molecular orbitals and basis sets
INTEGER :: n_ao = -1, &
n_RI = -1, &
@@ -457,6 +487,12 @@ CONTAINS
CALL cp_fm_release(bs_env%fm_V_SOC_xyz_mo(3))
CALL safe_cfm_destroy_1d(bs_env%cfm_SOC_spinor_ao)
+ ! Deallocate RI-RS matrices
+ IF (bs_env%do_gw_ri_rs) CALL dbcsr_release(bs_env%ri_rs%mat_phi_mu_l)
+ IF (bs_env%do_gw_ri_rs) CALL dbcsr_release(bs_env%ri_rs%mat_Z_lP)
+ IF (ALLOCATED(bs_env%ri_rs%grid_points)) DEALLOCATE (bs_env%ri_rs%grid_points)
+ IF (ALLOCATED(bs_env%ri_rs%grid_cache)) DEALLOCATE (bs_env%ri_rs%grid_cache)
+
DEALLOCATE (bs_env)
CALL timestop(handle)
diff --git a/src/post_scf_bandstructure_utils.F b/src/post_scf_bandstructure_utils.F
index f13a3e42de..cf5afd2c2d 100644
--- a/src/post_scf_bandstructure_utils.F
+++ b/src/post_scf_bandstructure_utils.F
@@ -57,6 +57,7 @@ MODULE post_scf_bandstructure_utils
USE cp_parser_methods, ONLY: read_float_object
USE input_constants, ONLY: int_ldos_z,&
large_cell_Gamma,&
+ large_cell_Gamma_ri_rs,&
small_cell_full_kp
USE input_section_types, ONLY: section_vals_get,&
section_vals_get_subs_vals,&
@@ -147,7 +148,7 @@ CONTAINS
CALL set_heuristic_parameters(bs_env)
SELECT CASE (bs_env%small_cell_full_kp_or_large_cell_Gamma)
- CASE (large_cell_Gamma)
+ CASE (large_cell_Gamma, large_cell_Gamma_ri_rs)
CALL setup_kpoints_DOS_large_cell_Gamma(qs_env, bs_env, bs_env%kpoints_DOS)
@@ -189,7 +190,8 @@ CONTAINS
DIMENSION(:), POINTER :: string_ptr
CHARACTER(LEN=max_line_length) :: error_msg
INTEGER :: handle, i, ikp
- TYPE(section_vals_type), POINTER :: gw_sec, kp_bs_sec, ldos_sec, soc_sec
+ TYPE(section_vals_type), POINTER :: gw_ri_rs_sec, gw_sec, kp_bs_sec, &
+ ldos_sec, soc_sec
CALL timeset(routineN, handle)
@@ -197,6 +199,14 @@ CONTAINS
gw_sec => section_vals_get_subs_vals(bs_sec, "GW")
CALL section_vals_get(gw_sec, explicit=bs_env%do_gw)
+ NULLIFY (gw_ri_rs_sec)
+ gw_ri_rs_sec => section_vals_get_subs_vals(bs_sec, "GW_RI_RS")
+ CALL section_vals_get(gw_ri_rs_sec, explicit=bs_env%do_gw_ri_rs)
+ CALL section_vals_val_get(gw_ri_rs_sec, "TIKHONOV", r_val=bs_env%ri_rs%tikhonov)
+ CALL section_vals_val_get(gw_ri_rs_sec, "GRID_SELECT", i_val=bs_env%ri_rs%grid_select)
+ CALL section_vals_val_get(gw_ri_rs_sec, "CHUNK_SIZE_DBCSR", i_val=bs_env%ri_rs%chunk_size_dbcsr)
+ CALL section_vals_val_get(gw_ri_rs_sec, "CUTOFF_RADIUS_RI_RS", r_val=bs_env%ri_rs%cutoff_radius_ri_rs)
+
NULLIFY (soc_sec)
soc_sec => section_vals_get_subs_vals(bs_sec, "SOC")
CALL section_vals_get(soc_sec, explicit=bs_env%do_soc)
@@ -870,9 +880,21 @@ CONTAINS
bs_env%hmat(1:3, 1:3) = hmat
bs_env%nimages_scf = dft_control%nimages
IF (dft_control%nimages == 1) THEN
- bs_env%small_cell_full_kp_or_large_cell_Gamma = large_cell_Gamma
+ IF (bs_env%do_gw_ri_rs) THEN
+ IF (ANY(periodic /= 0)) THEN
+ CPABORT("RI-RS Not Implemented for Periodic Calculations")
+ ELSE
+ bs_env%small_cell_full_kp_or_large_cell_Gamma = large_cell_Gamma_ri_rs
+ END IF
+ ELSE
+ bs_env%small_cell_full_kp_or_large_cell_Gamma = large_cell_Gamma
+ END IF
ELSE IF (dft_control%nimages > 1) THEN
- bs_env%small_cell_full_kp_or_large_cell_Gamma = small_cell_full_kp
+ IF (bs_env%do_gw_ri_rs) THEN
+ CPABORT("RI-RS Not Implemented for K-point Calculations")
+ ELSE
+ bs_env%small_cell_full_kp_or_large_cell_Gamma = small_cell_full_kp
+ END IF
ELSE
CPABORT("Wrong number of cells from DFT calculation.")
END IF
@@ -1147,7 +1169,7 @@ CONTAINS
DO ispin = 1, bs_env%n_spin
SELECT CASE (bs_env%small_cell_full_kp_or_large_cell_Gamma)
- CASE (large_cell_Gamma)
+ CASE (large_cell_Gamma, large_cell_Gamma_ri_rs)
! 1. get H^KS_µν(k_i) from H^KS_µν(k=0)
CALL cfm_ikp_from_fm_Gamma(cfm_ks_ikp, bs_env%fm_ks_Gamma(ispin), &
@@ -1610,7 +1632,7 @@ CONTAINS
! 1. get V^SOC_µν,σσ'(k_i)
SELECT CASE (bs_env%small_cell_full_kp_or_large_cell_Gamma)
- CASE (large_cell_Gamma)
+ CASE (large_cell_Gamma, large_cell_Gamma_ri_rs)
! 1. get V^SOC_µν,σσ'(k_i) from V^SOC_µν,σσ'(k=0)
CALL cfm_ikp_from_cfm_spinor_Gamma(cfm_SOC_ikp_spinor, &
@@ -2664,7 +2686,7 @@ CONTAINS
! Calculate H^SOC_µν,σσ'(k) = sum_α V^SOC_µν^(α)(k)*Pauli-matrix^(α)_σσ'
! see Hartwigsen, Goedecker, Hutter, Eq.(18) (doi.org/10.1103/PhysRevB.58.3641)
SELECT CASE (bs_env%small_cell_full_kp_or_large_cell_Gamma)
- CASE (large_cell_Gamma)
+ CASE (large_cell_Gamma, large_cell_Gamma_ri_rs)
! H^SOC_µν,σσ' = sum_α V^SOC_µν^(α)*Pauli-matrix^(α)_σσ'
CALL H_KS_spinor_Gamma(bs_env)
diff --git a/src/qs_tensors.F b/src/qs_tensors.F
index 160e1183a8..ca92892f16 100644
--- a/src/qs_tensors.F
+++ b/src/qs_tensors.F
@@ -3364,7 +3364,7 @@ CONTAINS
iatom == jatom .AND. iset == jset .AND. &
cell_j(1) == 0 .AND. cell_j(2) == 0 .AND. cell_j(3) == 0) THEN
DO i_diag = 1, nsgfi(iset)
- min_zet = MINVAL(zeti(:, iset))
+ min_zet = MINVAL(zeti(1:npgfi(iset), iset))
CPASSERT(min_zet > 1.0E-10_dp)
sij_rs(i_diag, i_diag) = sij_rs(i_diag, i_diag) + &
regularization_RI*MAX(1.0_dp, 1.0_dp/min_zet)
diff --git a/tests/QS/regtest-gw-realspace/01_RIRS_G0W0_PBE_H2O.inp b/tests/QS/regtest-gw-realspace/01_RIRS_G0W0_PBE_H2O.inp
new file mode 100644
index 0000000000..23dd0a1b3a
--- /dev/null
+++ b/tests/QS/regtest-gw-realspace/01_RIRS_G0W0_PBE_H2O.inp
@@ -0,0 +1,79 @@
+&GLOBAL
+ PRINT_LEVEL SILENT
+ PROJECT RIRS-G0W0-PBE-H2O
+ RUN_TYPE ENERGY
+&END GLOBAL
+
+&FORCE_EVAL
+ METHOD Quickstep
+ &DFT
+ BASIS_SET_FILE_NAME REGTEST_BASIS
+ POTENTIAL_FILE_NAME POTENTIAL
+ &MGRID
+ CUTOFF 300
+ REL_CUTOFF 30
+ &END MGRID
+ &POISSON
+ PERIODIC NONE
+ POISSON_SOLVER MULTIPOLE
+ &END POISSON
+ &QS
+ METHOD GAPW
+ &END QS
+ &SCF
+ EPS_SCF 1E-6
+ MAX_SCF 500
+ SCF_GUESS ATOMIC
+ &DIAGONALIZATION ON
+ ALGORITHM STANDARD
+ &END DIAGONALIZATION
+ &MIXING T
+ ALPHA 0.2
+ BETA 1.5
+ METHOD BROYDEN_MIXING
+ NBUFFER 8
+ &END MIXING
+ &END SCF
+ &XC
+ &XC_FUNCTIONAL PBE
+ &END XC_FUNCTIONAL
+ &END XC
+ &END DFT
+ &PROPERTIES
+ &BANDSTRUCTURE
+ &GW
+ NUM_TIME_FREQ_POINTS 10
+ &END GW
+ &GW_RI_RS
+ GRID_SELECT 1
+ &END GW_RI_RS
+ &END BANDSTRUCTURE
+ &END PROPERTIES
+ &SUBSYS
+ &CELL
+ ABC 5 5 5
+ MULTIPLE_UNIT_CELL 1 1 1
+ PERIODIC NONE
+ &END CELL
+ &COORD
+ O 0.0000 0.0000 0.0000
+ H 0.7571 0.0000 0.5861
+ H -0.7571 0.0000 0.5861
+ &END COORD
+ &KIND H
+ BASIS_SET H_MINI
+ BASIS_SET RI_AUX RI_H_MINI
+ POTENTIAL ALL
+ &END KIND
+ &KIND O
+ BASIS_SET O_MINI
+ BASIS_SET RI_AUX RI_O_MINI
+ POTENTIAL ALL
+ &END KIND
+ &TOPOLOGY
+ MULTIPLE_UNIT_CELL 1 1 1
+ &CENTER_COORDINATES
+ &END CENTER_COORDINATES
+ &END TOPOLOGY
+ &END SUBSYS
+&END FORCE_EVAL
diff --git a/tests/QS/regtest-gw-realspace/02_RIRS_G0W0_PBE0_H2O.inp b/tests/QS/regtest-gw-realspace/02_RIRS_G0W0_PBE0_H2O.inp
new file mode 100644
index 0000000000..8daa113893
--- /dev/null
+++ b/tests/QS/regtest-gw-realspace/02_RIRS_G0W0_PBE0_H2O.inp
@@ -0,0 +1,90 @@
+&GLOBAL
+ PRINT_LEVEL SILENT
+ PROJECT RIRS-G0W0-PBE0-H2O
+ RUN_TYPE ENERGY
+&END GLOBAL
+
+&FORCE_EVAL
+ METHOD Quickstep
+ &DFT
+ BASIS_SET_FILE_NAME REGTEST_BASIS
+ POTENTIAL_FILE_NAME POTENTIAL
+ &MGRID
+ CUTOFF 300
+ REL_CUTOFF 30
+ &END MGRID
+ &POISSON
+ PERIODIC NONE
+ POISSON_SOLVER MULTIPOLE
+ &END POISSON
+ &QS
+ METHOD GAPW
+ &END QS
+ &SCF
+ EPS_SCF 1E-6
+ MAX_SCF 500
+ SCF_GUESS ATOMIC
+ &DIAGONALIZATION ON
+ ALGORITHM STANDARD
+ &END DIAGONALIZATION
+ &MIXING T
+ ALPHA 0.2
+ BETA 1.5
+ METHOD BROYDEN_MIXING
+ NBUFFER 8
+ &END MIXING
+ &END SCF
+ &XC
+ &HF
+ FRACTION 0.2500000
+ &SCREENING
+ EPS_SCHWARZ 1.0E-6
+ SCREEN_ON_INITIAL_P FALSE
+ &END SCREENING
+ &END HF
+ &XC_FUNCTIONAL
+ &PBE
+ SCALE_C 1.0000000
+ SCALE_X 0.7500000
+ &END PBE
+ &END XC_FUNCTIONAL
+ &END XC
+ &END DFT
+ &PROPERTIES
+ &BANDSTRUCTURE
+ &GW
+ NUM_TIME_FREQ_POINTS 15
+ &END GW
+ &GW_RI_RS
+ GRID_SELECT 1
+ &END GW_RI_RS
+ &END BANDSTRUCTURE
+ &END PROPERTIES
+ &SUBSYS
+ &CELL
+ ABC 5 5 5
+ MULTIPLE_UNIT_CELL 1 1 1
+ PERIODIC NONE
+ &END CELL
+ &COORD
+ O 0.0000 0.0000 0.0000
+ H 0.7571 0.0000 0.5861
+ H -0.7571 0.0000 0.5861
+ &END COORD
+ &KIND H
+ BASIS_SET H_MINI
+ BASIS_SET RI_AUX RI_H_MINI
+ POTENTIAL ALL
+ &END KIND
+ &KIND O
+ BASIS_SET O_MINI
+ BASIS_SET RI_AUX RI_O_MINI
+ POTENTIAL ALL
+ &END KIND
+ &TOPOLOGY
+ MULTIPLE_UNIT_CELL 1 1 1
+ &CENTER_COORDINATES
+ &END CENTER_COORDINATES
+ &END TOPOLOGY
+ &END SUBSYS
+&END FORCE_EVAL
diff --git a/tests/QS/regtest-gw-realspace/03_RIRS_G0W0_PBE0_O2.inp b/tests/QS/regtest-gw-realspace/03_RIRS_G0W0_PBE0_O2.inp
new file mode 100644
index 0000000000..86f6693516
--- /dev/null
+++ b/tests/QS/regtest-gw-realspace/03_RIRS_G0W0_PBE0_O2.inp
@@ -0,0 +1,91 @@
+&GLOBAL
+ PRINT_LEVEL SILENT
+ PROJECT RIRS-G0W0-PBE0-O2
+ RUN_TYPE ENERGY
+&END GLOBAL
+
+&FORCE_EVAL
+ METHOD Quickstep
+ &DFT
+ BASIS_SET_FILE_NAME REGTEST_BASIS
+ MULTIPLICITY 3
+ POTENTIAL_FILE_NAME POTENTIAL
+ UKS TRUE
+ &MGRID
+ CUTOFF 300
+ REL_CUTOFF 30
+ &END MGRID
+ &POISSON
+ PERIODIC NONE
+ POISSON_SOLVER MULTIPOLE
+ &END POISSON
+ &QS
+ METHOD GAPW
+ &END QS
+ &SCF
+ EPS_SCF 1E-6
+ MAX_SCF 500
+ SCF_GUESS ATOMIC
+ &DIAGONALIZATION ON
+ ALGORITHM STANDARD
+ &END DIAGONALIZATION
+ &MIXING T
+ ALPHA 0.2
+ BETA 1.5
+ METHOD BROYDEN_MIXING
+ NBUFFER 8
+ &END MIXING
+ &END SCF
+ &XC
+ &HF
+ FRACTION 0.2500000
+ &SCREENING
+ EPS_SCHWARZ 1.0E-6
+ SCREEN_ON_INITIAL_P FALSE
+ &END SCREENING
+ &END HF
+ &XC_FUNCTIONAL
+ &PBE
+ SCALE_C 1.0000000
+ SCALE_X 0.7500000
+ &END PBE
+ &END XC_FUNCTIONAL
+ &END XC
+ &END DFT
+ &PROPERTIES
+ &BANDSTRUCTURE
+ &GW
+ NUM_TIME_FREQ_POINTS 10
+ &END GW
+ &GW_RI_RS
+ GRID_SELECT 1
+ &END GW_RI_RS
+ &END BANDSTRUCTURE
+ &END PROPERTIES
+ &SUBSYS
+ &CELL
+ ABC 5 5 5
+ MULTIPLE_UNIT_CELL 1 1 1
+ PERIODIC NONE
+ &END CELL
+ &COORD
+ O 0.0000 0.0000 0.6029
+ O 0.0000 0.0000 -0.6029
+ &END COORD
+ &KIND H
+ BASIS_SET H_MINI
+ BASIS_SET RI_AUX RI_H_MINI
+ POTENTIAL ALL
+ &END KIND
+ &KIND O
+ BASIS_SET O_MINI
+ BASIS_SET RI_AUX RI_O_MINI
+ POTENTIAL ALL
+ &END KIND
+ &TOPOLOGY
+ MULTIPLE_UNIT_CELL 1 1 1
+ &CENTER_COORDINATES
+ &END CENTER_COORDINATES
+ &END TOPOLOGY
+ &END SUBSYS
+&END FORCE_EVAL
diff --git a/tests/QS/regtest-gw-realspace/04_RIRS_G0W0_GPW_PBE_H2O.inp b/tests/QS/regtest-gw-realspace/04_RIRS_G0W0_GPW_PBE_H2O.inp
new file mode 100644
index 0000000000..e25734ed46
--- /dev/null
+++ b/tests/QS/regtest-gw-realspace/04_RIRS_G0W0_GPW_PBE_H2O.inp
@@ -0,0 +1,79 @@
+&GLOBAL
+ PRINT_LEVEL SILENT
+ PROJECT RIRS-G0W0-GTH-PBE-H2O
+ RUN_TYPE ENERGY
+&END GLOBAL
+
+&FORCE_EVAL
+ METHOD Quickstep
+ &DFT
+ BASIS_SET_FILE_NAME REGTEST_BASIS
+ POTENTIAL_FILE_NAME POTENTIAL
+ &MGRID
+ CUTOFF 300
+ REL_CUTOFF 30
+ &END MGRID
+ &POISSON
+ PERIODIC NONE
+ POISSON_SOLVER MULTIPOLE
+ &END POISSON
+ &QS
+ METHOD GPW
+ &END QS
+ &SCF
+ EPS_SCF 1E-6
+ MAX_SCF 500
+ SCF_GUESS ATOMIC
+ &DIAGONALIZATION ON
+ ALGORITHM STANDARD
+ &END DIAGONALIZATION
+ &MIXING T
+ ALPHA 0.2
+ BETA 1.5
+ METHOD BROYDEN_MIXING
+ NBUFFER 8
+ &END MIXING
+ &END SCF
+ &XC
+ &XC_FUNCTIONAL PBE
+ &END XC_FUNCTIONAL
+ &END XC
+ &END DFT
+ &PROPERTIES
+ &BANDSTRUCTURE
+ &GW
+ NUM_TIME_FREQ_POINTS 10
+ &END GW
+ &GW_RI_RS
+ GRID_SELECT 1
+ &END GW_RI_RS
+ &END BANDSTRUCTURE
+ &END PROPERTIES
+ &SUBSYS
+ &CELL
+ ABC 5 5 5
+ MULTIPLE_UNIT_CELL 1 1 1
+ PERIODIC NONE
+ &END CELL
+ &COORD
+ O 0.0000 0.0000 0.0000
+ H 0.7571 0.0000 0.5861
+ H -0.7571 0.0000 0.5861
+ &END COORD
+ &KIND H
+ BASIS_SET H_MINI
+ BASIS_SET RI_AUX RI_H_MINI
+ POTENTIAL GTH-PBE-q1
+ &END KIND
+ &KIND O
+ BASIS_SET O_MINI
+ BASIS_SET RI_AUX RI_O_MINI
+ POTENTIAL GTH-PBE-q6
+ &END KIND
+ &TOPOLOGY
+ MULTIPLE_UNIT_CELL 1 1 1
+ &CENTER_COORDINATES
+ &END CENTER_COORDINATES
+ &END TOPOLOGY
+ &END SUBSYS
+&END FORCE_EVAL
diff --git a/tests/QS/regtest-gw-realspace/05_RIRS_RESTART_G0W0_PBE_H2O.inp b/tests/QS/regtest-gw-realspace/05_RIRS_RESTART_G0W0_PBE_H2O.inp
new file mode 100644
index 0000000000..358adb5f70
--- /dev/null
+++ b/tests/QS/regtest-gw-realspace/05_RIRS_RESTART_G0W0_PBE_H2O.inp
@@ -0,0 +1,79 @@
+&GLOBAL
+ PRINT_LEVEL SILENT
+ PROJECT RIRS-RESTART-G0W0-PBE-H2O
+ RUN_TYPE ENERGY
+&END GLOBAL
+
+&FORCE_EVAL
+ METHOD Quickstep
+ &DFT
+ BASIS_SET_FILE_NAME REGTEST_BASIS
+ POTENTIAL_FILE_NAME POTENTIAL
+ &MGRID
+ CUTOFF 300
+ REL_CUTOFF 30
+ &END MGRID
+ &POISSON
+ PERIODIC NONE
+ POISSON_SOLVER MULTIPOLE
+ &END POISSON
+ &QS
+ METHOD GAPW
+ &END QS
+ &SCF
+ EPS_SCF 1E-6
+ MAX_SCF 500
+ SCF_GUESS ATOMIC
+ &DIAGONALIZATION ON
+ ALGORITHM STANDARD
+ &END DIAGONALIZATION
+ &MIXING T
+ ALPHA 0.2
+ BETA 1.5
+ METHOD BROYDEN_MIXING
+ NBUFFER 8
+ &END MIXING
+ &END SCF
+ &XC
+ &XC_FUNCTIONAL PBE
+ &END XC_FUNCTIONAL
+ &END XC
+ &END DFT
+ &PROPERTIES
+ &BANDSTRUCTURE
+ &GW
+ NUM_TIME_FREQ_POINTS 10
+ &END GW
+ &GW_RI_RS
+ GRID_SELECT 1
+ &END GW_RI_RS
+ &END BANDSTRUCTURE
+ &END PROPERTIES
+ &SUBSYS
+ &CELL
+ ABC 5 5 5
+ MULTIPLE_UNIT_CELL 1 1 1
+ PERIODIC NONE
+ &END CELL
+ &COORD
+ O 0.0000 0.0000 0.0000
+ H 0.7650 0.0000 0.5922
+ H -0.7650 0.0000 0.5922
+ &END COORD
+ &KIND H
+ BASIS_SET H_MINI
+ BASIS_SET RI_AUX RI_H_MINI
+ POTENTIAL ALL
+ &END KIND
+ &KIND O
+ BASIS_SET O_MINI
+ BASIS_SET RI_AUX RI_O_MINI
+ POTENTIAL ALL
+ &END KIND
+ &TOPOLOGY
+ MULTIPLE_UNIT_CELL 1 1 1
+ &CENTER_COORDINATES
+ &END CENTER_COORDINATES
+ &END TOPOLOGY
+ &END SUBSYS
+&END FORCE_EVAL
diff --git a/tests/QS/regtest-gw-realspace/REGTEST_BASIS b/tests/QS/regtest-gw-realspace/REGTEST_BASIS
new file mode 100644
index 0000000000..a0e275880f
--- /dev/null
+++ b/tests/QS/regtest-gw-realspace/REGTEST_BASIS
@@ -0,0 +1,45 @@
+# Hydrogen STO-3G (3s) -> [1s]
+H H_MINI
+ 1
+1 0 0 3 1
+ 0.3425250914E+01 0.1543289673E+00
+ 0.6239137298E+00 0.5353281423E+00
+ 0.1688554040E+00 0.4446345422E+00
+
+# Oxygen STO-3G (6s,3p) -> [2s,1p]
+O O_MINI
+ 2
+1 0 0 3 1
+ 0.1307093214E+03 0.1543289673E+00
+ 0.2380886605E+02 0.5353281423E+00
+ 0.6443608313E+01 0.4446345422E+00
+1 0 1 3 1 1
+ 0.5033151319E+01 -0.9996722919E-01 0.1559162750E+00
+ 0.1169596125E+01 0.3995128261E+00 0.6076837186E+00
+ 0.3803889600E+00 0.7001154689E+00 0.3919573931E+00
+
+# RI basis set for H (all-electron) relative accuracy of RI-MP2: 3.0e-03
+H RI_H_MINI
+ 3
+ 1 0 0 1 1
+ 0.2552786857 1.0000000000
+ 2 0 0 1 1
+ 3.6198122915 1.0000000000
+ 3 1 1 1 1
+ 0.7007968815 1.0000000000
+
+# RI basis set for O (all-electron) relative accuracy of RI-MP2: 2.1e-02
+O RI_O_MINI
+ 5
+ 1 0 0 1 1
+ 0.8812418072 1.0000000000
+ 2 0 0 1 1
+ 1.4422904706 1.0000000000
+ 3 0 0 1 1
+ 2.3571863493 1.0000000000
+ 4 1 1 1 1
+ 4.1269642016 1.0000000000
+ 5 2 2 1 1
+ 4.3887768259 1.0000000000
+
+
diff --git a/tests/QS/regtest-gw-realspace/RIRS-RESTART-G0W0-PBE-H2O-RESTART_Z_lP.matrix b/tests/QS/regtest-gw-realspace/RIRS-RESTART-G0W0-PBE-H2O-RESTART_Z_lP.matrix
new file mode 100644
index 0000000000..7b37c4b068
Binary files /dev/null and b/tests/QS/regtest-gw-realspace/RIRS-RESTART-G0W0-PBE-H2O-RESTART_Z_lP.matrix differ
diff --git a/tests/QS/regtest-gw-realspace/TEST_FILES.toml b/tests/QS/regtest-gw-realspace/TEST_FILES.toml
new file mode 100644
index 0000000000..c41225822a
--- /dev/null
+++ b/tests/QS/regtest-gw-realspace/TEST_FILES.toml
@@ -0,0 +1,21 @@
+"01_RIRS_G0W0_PBE_H2O.inp" = [{matcher="RIRS_Grid", tol=1e-03, ref=608},
+ {matcher="E_RIRS_HOMO", tol=1e-03, ref=-6.152},
+ {matcher="E_RIRS_LUMO", tol=1e-03, ref=17.695},
+ {matcher="E_G0W0_direct_gap", tol=1e-03, ref=23.846}]
+
+"02_RIRS_G0W0_PBE0_H2O.inp" = [{matcher="E_G0W0_direct_gap", tol=1e-03, ref=24.168}]
+
+"03_RIRS_G0W0_PBE0_O2.inp" = [{matcher="RIRS_Grid", tol=1e-03, ref=672},
+ {matcher="E_RIRS_HOMO", tol=1e-03, ref=-6.683},
+ {matcher="E_RIRS_LUMO", tol=1e-03, ref=10.743},
+ {matcher="E_G0W0_direct_gap", tol=1e-03, ref=21.699}]
+
+"04_RIRS_G0W0_GPW_PBE_H2O.inp" = [{matcher="E_RIRS_HOMO", tol=1e-03, ref=-6.419},
+ {matcher="E_RIRS_LUMO", tol=1e-03, ref=16.905},
+ {matcher="E_G0W0_direct_gap", tol=1e-03, ref=23.324}]
+
+"05_RIRS_RESTART_G0W0_PBE_H2O.inp" = [{matcher="E_RIRS_HOMO", tol=1e-03, ref=-6.091},
+ {matcher="E_RIRS_LUMO", tol=1e-03, ref=17.531},
+ {matcher="E_G0W0_direct_gap", tol=1e-03, ref=23.621}]
+
+#EOF
diff --git a/tests/TEST_DIRS b/tests/TEST_DIRS
index 9817070fa9..9faad82014 100644
--- a/tests/TEST_DIRS
+++ b/tests/TEST_DIRS
@@ -3,6 +3,7 @@
# Directories have been reordered according the execution time needed for a gfortran pdbg run using 2 MPI tasks
# in case a new directory is added just add it at the top of the list..
# the order will be regularly checked and modified...
+QS/regtest-gw-realspace libint !ifx
QS/regtest-moments-kpoints
MIMIC/regtest-qmmm mimic mpiranks==4
QS/regtest-monovalent
diff --git a/tests/matchers.py b/tests/matchers.py
index a67e9bdf07..22c8e6f968 100644
--- a/tests/matchers.py
+++ b/tests/matchers.py
@@ -315,4 +315,12 @@ registry["BC_near_K_point"] = GenericMatcher(r" 1 4", col=5)
# GEXT extrapolation
registry["gext"] = GenericMatcher(r"GEXT overlap fitting error:", col=5)
+
+# RI-RS G0W0 calculation for molecules
+registry["RIRS_Grid"] = GenericMatcher(r"Total grid points used for RI-RS:", col=7)
+registry["RIRS_CUTOFF"] = GenericMatcher(
+ r"INPUT: Cutoff radius for grid points in RI-RS", col=9
+)
+registry["E_RIRS_HOMO"] = GenericMatcher(r"G0W0 valence band maximum", col=6)
+registry["E_RIRS_LUMO"] = GenericMatcher(r"G0W0 conduction band minimum", col=6)
# EOF