From 1fb24382b570fa5b304c723ca8bc9e42ebbfe8e2 Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Wed, 9 Mar 2022 13:43:34 -0600 Subject: [PATCH] starting mo cholesky ints --- src/ao_two_e_ints/EZFIO.cfg | 6 ++++++ src/mo_two_e_ints/EZFIO.cfg | 12 ++++++++++++ src/mo_two_e_ints/mo_bi_integrals.irp.f | 6 ++++++ 3 files changed, 24 insertions(+) diff --git a/src/ao_two_e_ints/EZFIO.cfg b/src/ao_two_e_ints/EZFIO.cfg index 241d8a04..0dcb769e 100644 --- a/src/ao_two_e_ints/EZFIO.cfg +++ b/src/ao_two_e_ints/EZFIO.cfg @@ -47,6 +47,12 @@ doc: max number of cholesky vecs default: =maxval(ao_two_e_ints.chol_num) interface: ezfio +[io_chol_ao_integrals] +type: Disk_access +doc: Read/Write chol |AO| integrals from/to disk [ Write | Read | None ] +interface: ezfio,provider,ocaml +default: None + [chol_ao_integrals_complex] type: double precision doc: Cholesky decomposed integrals over AOs diff --git a/src/mo_two_e_ints/EZFIO.cfg b/src/mo_two_e_ints/EZFIO.cfg index c708792f..e8094c65 100644 --- a/src/mo_two_e_ints/EZFIO.cfg +++ b/src/mo_two_e_ints/EZFIO.cfg @@ -29,3 +29,15 @@ doc: Complex df integrals over MOs size: (2,mo_basis.mo_num_per_kpt,mo_basis.mo_num_per_kpt,ao_two_e_ints.df_num,nuclei.kpt_pair_num) interface: ezfio +[io_chol_mo_integrals] +type: Disk_access +doc: Read/Write chol |MO| integrals from/to disk [ Write | Read | None ] +interface: ezfio,provider,ocaml +default: None + +[chol_mo_integrals_complex] +type: double precision +doc: Cholesky decomposed integrals over MOs +size: (2,mo_basis.mo_num_per_kpt,mo_basis.mo_num_per_kpt,ao_two_e_ints.chol_num_max,nuclei.kpt_num,nuclei.unique_kpt_num) +interface: ezfio + diff --git a/src/mo_two_e_ints/mo_bi_integrals.irp.f b/src/mo_two_e_ints/mo_bi_integrals.irp.f index e2447d6b..68af93bb 100644 --- a/src/mo_two_e_ints/mo_bi_integrals.irp.f +++ b/src/mo_two_e_ints/mo_bi_integrals.irp.f @@ -47,6 +47,12 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ] !call mo_map_fill_from_df_single call mo_map_fill_from_df_dot return + else if (read_chol_mo_integrals.or.read_chol_ao_integrals) then + PROVIDE chol_mo_integrals_complex + !call mo_map_fill_from_chol + !call mo_map_fill_from_chol_single + call mo_map_fill_from_chol_dot + return else PROVIDE ao_two_e_integrals_in_map endif