From 272f7fdc3091ac3c615f7af7cf6b90a04f885b20 Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Wed, 29 Jun 2022 13:19:29 -0500 Subject: [PATCH] updated cd irp --- src/ao_two_e_ints/EZFIO.cfg | 5 ++--- src/ao_two_e_ints/cd_ao_ints.irp.f | 14 +++++++++++--- src/mo_two_e_ints/cd_mo_ints.irp.f | 6 +++--- 3 files changed, 16 insertions(+), 9 deletions(-) diff --git a/src/ao_two_e_ints/EZFIO.cfg b/src/ao_two_e_ints/EZFIO.cfg index 0dcb769e..aab41e1f 100644 --- a/src/ao_two_e_ints/EZFIO.cfg +++ b/src/ao_two_e_ints/EZFIO.cfg @@ -39,13 +39,12 @@ interface: ezfio type: integer doc: number of cholesky vecs for each kpt size: (nuclei.unique_kpt_num) -interface: ezfio +interface: ezfio, provider [chol_num_max] type: integer doc: max number of cholesky vecs -default: =maxval(ao_two_e_ints.chol_num) -interface: ezfio +interface: ezfio, provider [io_chol_ao_integrals] type: Disk_access diff --git a/src/ao_two_e_ints/cd_ao_ints.irp.f b/src/ao_two_e_ints/cd_ao_ints.irp.f index 866117bf..318cf6be 100644 --- a/src/ao_two_e_ints/cd_ao_ints.irp.f +++ b/src/ao_two_e_ints/cd_ao_ints.irp.f @@ -1,4 +1,12 @@ -BEGIN_PROVIDER [complex*16, chol_ao_integrals_complex, (ao_num_per_kpt,ao_num_per_kpt,chol_num_max,kpt_num,chol_unique_kpt_num)] +!BEGIN_PROVIDER [ integer, chol_num_max ] +! implicit none +! BEGIN_DOC +! ! Max number of cholesky vectors. +! END_DOC +! chol_num_max = maxval(chol_num) +!END_PROVIDER + +BEGIN_PROVIDER [complex*16, chol_ao_integrals_complex, (ao_num_per_kpt,ao_num_per_kpt,chol_num_max,kpt_num,unique_kpt_num)] implicit none BEGIN_DOC ! CD AO integrals @@ -37,7 +45,7 @@ subroutine ao_map_fill_from_chol integer :: ki,kk,kj,kl integer :: ii,ik,ij,il integer :: kikk2,kjkl2,jl2,ik2 - integer :: i_ao,j_ao,i_cd + integer :: i_ao,j_ao,i_cd,kq complex*16,allocatable :: ints_ik(:,:,:), ints_jl(:,:,:), ints_ikjl(:,:,:,:) @@ -101,7 +109,7 @@ subroutine ao_map_fill_from_chol !$OMP idx_tmp, tmp_re, tmp_im, integral,sign,use_map1) & !$OMP DEFAULT(NONE) & !$OMP SHARED(size_buffer, kpt_num, ao_num_per_kpt, ao_num_kpt_2, & - !$OMP chol_num_max, chol_num, chol_unique_kpt_num, kpt_sparse_map, qktok2, minusk, & + !$OMP chol_num_max, chol_num, unique_kpt_num, kpt_sparse_map, qktok2, minusk, & !$OMP kl,kj,kjkl2,ints_jl, & !$OMP kconserv, chol_ao_integrals_complex, ao_integrals_threshold, ao_integrals_map, ao_integrals_map_2) diff --git a/src/mo_two_e_ints/cd_mo_ints.irp.f b/src/mo_two_e_ints/cd_mo_ints.irp.f index f270397d..19f6ccb3 100644 --- a/src/mo_two_e_ints/cd_mo_ints.irp.f +++ b/src/mo_two_e_ints/cd_mo_ints.irp.f @@ -1,4 +1,4 @@ -BEGIN_PROVIDER [complex*16, chol_mo_integrals_complex, (mo_num_per_kpt,mo_num_per_kpt,chol_num_max,kpt_num,chol_unique_kpt_num)] +BEGIN_PROVIDER [complex*16, chol_mo_integrals_complex, (mo_num_per_kpt,mo_num_per_kpt,chol_num_max,kpt_num,unique_kpt_num)] implicit none BEGIN_DOC ! CD MO integrals @@ -10,7 +10,7 @@ BEGIN_PROVIDER [complex*16, chol_mo_integrals_complex, (mo_num_per_kpt,mo_num_pe print *, 'CD MO integrals read from disk' else call chol_mo_from_chol_ao(chol_mo_integrals_complex,chol_ao_integrals_complex,mo_num_per_kpt,ao_num_per_kpt, & - chol_num_max,kpt_num,chol_unique_kpt_num) + chol_num_max,kpt_num,unique_kpt_num) endif if (write_chol_mo_integrals) then @@ -126,7 +126,7 @@ subroutine mo_map_fill_from_chol_dot !$OMP n_integrals_2, buffer_i_2, buffer_values_2, & !$OMP idx_tmp, tmp_re, tmp_im, integral,sign,use_map1) & !$OMP DEFAULT(NONE) & - !$OMP SHARED(size_buffer, kpt_num, chol_num, mo_num_per_kpt, mo_num_kpt_2, & + !$OMP SHARED(size_buffer, kpt_num, mo_num_per_kpt, mo_num_kpt_2, & !$OMP kl,kj,kjkl2,ints_jl, & !$OMP ki,kk,kikk2,ints_ik, & !$OMP kQ, Q_idx, chol_num, &