From 11b3dee6d075d654c51e33b17c1096cbe3afd235 Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Wed, 9 Mar 2022 14:48:09 -0600 Subject: [PATCH] initial implementation of MO map fill from cd needs testing (verify indexing/conj.transp.) --- src/mo_two_e_ints/cd_mo_ints.irp.f | 65 +++++++++++++++++------------- 1 file changed, 37 insertions(+), 28 deletions(-) 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 671edaba..f270397d 100644 --- a/src/mo_two_e_ints/cd_mo_ints.irp.f +++ b/src/mo_two_e_ints/cd_mo_ints.irp.f @@ -1,7 +1,7 @@ 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)] implicit none BEGIN_DOC - ! df MO integrals + ! CD MO integrals END_DOC integer :: i,j,k,l @@ -13,9 +13,9 @@ BEGIN_PROVIDER [complex*16, chol_mo_integrals_complex, (mo_num_per_kpt,mo_num_pe chol_num_max,kpt_num,chol_unique_kpt_num) endif - if (write_df_mo_integrals) then - call ezfio_set_mo_two_e_ints_df_mo_integrals_complex(df_mo_integrals_complex) - print *, 'df MO integrals written to disk' + if (write_chol_mo_integrals) then + call ezfio_set_mo_two_e_ints_chol_mo_integrals_complex(chol_mo_integrals_complex) + print *, 'CD MO integrals written to disk' endif END_PROVIDER @@ -24,7 +24,7 @@ subroutine mo_map_fill_from_chol_dot use map_module implicit none BEGIN_DOC - ! TODO: implement this (below is just copied from df as placeholder) + ! TODO: verify correct indexing and conj.transp. ! fill mo bielec integral map using 3-index cd integrals END_DOC @@ -32,7 +32,8 @@ subroutine mo_map_fill_from_chol_dot integer :: ki,kk,kj,kl integer :: ii,ik,ij,il integer :: kikk2,kjkl2,jl2,ik2 - integer :: i_mo,j_mo,i_df + integer :: i_mo,j_mo,i_cd + integer :: kQ, Q_idx complex*16,allocatable :: ints_ik(:,:,:), ints_jl(:,:,:) @@ -56,7 +57,7 @@ subroutine mo_map_fill_from_chol_dot mo_num_kpt_2 = mo_num_per_kpt * mo_num_per_kpt size_buffer = min(mo_num_per_kpt*mo_num_per_kpt*mo_num_per_kpt,16000000) - print*, 'Providing the mo_bielec integrals from 3-index df integrals' + print*, 'Providing the mo_bielec integrals from 3-index CD integrals' call write_time(6) ! call ezfio_set_integrals_bielec_disk_access_mo_integrals('Write') ! TOUCH read_mo_integrals read_ao_integrals write_mo_integrals write_ao_integrals @@ -64,40 +65,47 @@ subroutine mo_map_fill_from_chol_dot call wall_time(wall_1) call cpu_time(cpu_1) - allocate( ints_jl(df_num,mo_num_per_kpt,mo_num_per_kpt)) - allocate( ints_ik(df_num,mo_num_per_kpt,mo_num_per_kpt)) + allocate( ints_jl(chol_num_max,mo_num_per_kpt,mo_num_per_kpt)) + allocate( ints_ik(chol_num_max,mo_num_per_kpt,mo_num_per_kpt)) wall_0 = wall_1 - do kl=1, kpt_num - do kj=1, kl + do kQ = 1, kpt_num + Q_idx = kpt_sparse_map(kQ) + do kl = 1, kpt_num + kj = qktok2(kQ,kl) + assert(kQ == qktok2(kj,kl)) + if (kj>kl) cycle call idx2_tri_int(kj,kl,kjkl2) - if (kj < kl) then + ints_jl = 0.d0 + if (Q_idx > 0) then do i_mo=1,mo_num_per_kpt do j_mo=1,mo_num_per_kpt - do i_df=1,df_num - ints_jl(i_df,i_mo,j_mo) = dconjg(df_mo_integrals_complex(j_mo,i_mo,i_df,kjkl2)) + do i_cd=1,chol_num(kQ) + ints_jl(i_cd,i_mo,j_mo) = chol_mo_integrals_complex(i_mo,j_mo,i_cd,kl,Q_idx) enddo enddo enddo else do i_mo=1,mo_num_per_kpt do j_mo=1,mo_num_per_kpt - do i_df=1,df_num - ints_jl(i_df,i_mo,j_mo) = df_mo_integrals_complex(i_mo,j_mo,i_df,kjkl2) + do i_cd=1,chol_num(kQ) + ints_jl(i_cd,i_mo,j_mo) = dconjg(chol_mo_integrals_complex(j_mo,i_mo,i_cd,kj,-Q_idx)) enddo enddo enddo endif do kk=1,kl - ki=kconserv(kl,kk,kj) + ki = qktok2(minusk(kk),kQ) + assert(ki == kconserv(kl,kk,kj)) if (ki>kl) cycle call idx2_tri_int(ki,kk,kikk2) - if (ki < kk) then + ints_ik = 0.d0 + if (Q_idx > 0) then do i_mo=1,mo_num_per_kpt do j_mo=1,mo_num_per_kpt - do i_df=1,df_num - ints_ik(i_df,i_mo,j_mo) = dconjg(df_mo_integrals_complex(j_mo,i_mo,i_df,kikk2)) + do i_cd=1,chol_num(kQ) + ints_ik(i_cd,i_mo,j_mo) = chol_mo_integrals_complex(i_mo,j_mo,i_cd,ki,Q_idx) enddo enddo enddo @@ -105,8 +113,8 @@ subroutine mo_map_fill_from_chol_dot else do i_mo=1,mo_num_per_kpt do j_mo=1,mo_num_per_kpt - do i_df=1,df_num - ints_ik(i_df,i_mo,j_mo) = df_mo_integrals_complex(i_mo,j_mo,i_df,kikk2) + do i_cd=1,chol_num(kQ) + ints_ik(i_cd,i_mo,j_mo) = dconjg(chol_mo_integrals_complex(j_mo,i_mo,i_cd,kk,-Q_idx)) enddo enddo enddo @@ -118,10 +126,11 @@ 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, df_num, mo_num_per_kpt, mo_num_kpt_2, & + !$OMP SHARED(size_buffer, kpt_num, chol_num, mo_num_per_kpt, mo_num_kpt_2, & !$OMP kl,kj,kjkl2,ints_jl, & !$OMP ki,kk,kikk2,ints_ik, & - !$OMP kconserv, df_mo_integrals_complex, mo_integrals_threshold, & + !$OMP kQ, Q_idx, chol_num, & + !$OMP kconserv, chol_mo_integrals_complex, mo_integrals_threshold, & !$OMP mo_integrals_map, mo_integrals_map_2) allocate( & @@ -149,7 +158,7 @@ subroutine mo_map_fill_from_chol_dot call idx2_tri_int(i,k,ik2) if (ik2 > jl2) exit !integral = zdotc(df_num,ints_jl(1,ij,il),1,ints_ik(1,ii,ik),1) - integral = zdotu(df_num,ints_jl(1,ij,il),1,ints_ik(1,ii,ik),1) + integral = zdotu(chol_num(kQ),ints_jl(1,ij,il),1,ints_ik(1,ii,ik),1) ! print*,i,k,j,l,real(integral),imag(integral) if (cdabs(integral) < mo_integrals_threshold) then cycle @@ -209,15 +218,15 @@ subroutine mo_map_fill_from_chol_dot ) !$OMP END PARALLEL enddo !kk - enddo !kj + enddo !kl call wall_time(wall_2) if (wall_2 - wall_0 > 1.d0) then wall_0 = wall_2 - print*, 100.*float(kl)/float(kpt_num), '% in ', & + print*, 100.*float(kQ)/float(kpt_num), '% in ', & wall_2-wall_1,'s',map_mb(mo_integrals_map),'+',map_mb(mo_integrals_map_2),'MB' endif - enddo !kl + enddo !kQ deallocate( ints_jl,ints_ik ) call map_sort(mo_integrals_map)