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introduce nBas_MOs in AOtoMO_ERI_RHF

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Abdallah Ammar 2024-08-28 18:59:55 +02:00
parent d823cdcd20
commit 56db8456b9
8 changed files with 45 additions and 26 deletions
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50
src/AOtoMO/AOtoMO_ERI_RHF.f90
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@ -1,4 +1,7 @@
subroutine AOtoMO_ERI_RHF(nBas,c,ERI_AO,ERI_MO)
! ---
subroutine AOtoMO_ERI_RHF(nBas_AOs, nBas_MOs, c, ERI_AO, ERI_MO)
! AO to MO transformation of two-electron integrals via the semi-direct O(N^5) algorithm ! AO to MO transformation of two-electron integrals via the semi-direct O(N^5) algorithm
@ -7,32 +10,51 @@ subroutine AOtoMO_ERI_RHF(nBas,c,ERI_AO,ERI_MO)
! Input variables ! Input variables
integer,intent(in) :: nBas integer,intent(in) :: nBas_AOs, nBas_MOs
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_AO(nBas_AOs,nBas_AOs,nBas_AOs,nBas_AOs)
double precision,intent(in) :: c(nBas,nBas) double precision,intent(in) :: c(nBas_AOs,nBas_MOs)
! Local variables ! Local variables
double precision,allocatable :: scr(:,:,:,:) double precision,allocatable :: a1(:,:,:,:)
integer :: mu,nu,la,si double precision,allocatable :: a2(:,:,:,:)
integer :: i,j,k,l
! Output variables ! Output variables
double precision,intent(out) :: ERI_MO(nBas,nBas,nBas,nBas) double precision,intent(out) :: ERI_MO(nBas_MOs,nBas_MOs,nBas_MOs,nBas_MOs)
! Memory allocation ! Memory allocation
allocate(scr(nBas,nBas,nBas,nBas)) allocate(a2(nBas_AOs,nBas_AOs,nBas_AOs,nBas_MOs))
allocate(a1(nBas_AOs,nBas_AOs,nBas_MOs,nBas_MOs))
! Four-index transform via semi-direct O(N^5) algorithm ! Four-index transform via semi-direct O(N^5) algorithm
call dgemm('T','N',nBas**3,nBas,nBas,1d0,ERI_AO,nBas,c(1,1),size(c,1),0d0,scr,nBas**3) call dgemm( 'T', 'N', nBas_AOs*nBas_AOs*nBas_AOs, nBas_MOs, nBas_AOs, 1.d0 &
, ERI_AO(1,1,1,1), nBas_AOs, c(1,1), nBas_AOs &
call dgemm('T','N',nBas**3,nBas,nBas,1d0,scr,nBas,c(1,1),size(c,1),0d0,ERI_MO,nBas**3) , 0.d0, a2(1,1,1,1), nBas_AOs*nBas_AOs*nBas_AOs)
call dgemm('T','N',nBas**3,nBas,nBas,1d0,ERI_MO,nBas,c(1,1),size(c,1),0d0,scr,nBas**3) call dgemm( 'T', 'N', nBas_AOs*nBas_AOs*nBas_MOs, nBas_MOs, nBas_AOs, 1.d0 &
, a2(1,1,1,1), nBas_AOs, c(1,1), nBas_AOs &
, 0.d0, a1(1,1,1,1), nBas_AOs*nBas_AOs*nBas_MOs)
call dgemm('T','N',nBas**3,nBas,nBas,1d0,scr,nBas,c(1,1),size(c,1),0d0,ERI_MO,nBas**3) deallocate(a2)
allocate(a2(nBas_AOs,nBas_MOs,nBas_MOs,nBas_MOs))
call dgemm( 'T', 'N', nBas_AOs*nBas_MOs*nBas_MOs, nBas_MOs, nBas_AOs, 1.d0 &
, a1(1,1,1,1), nBas_AOs, c(1,1), nBas_AOs &
, 0.d0, a2(1,1,1,1), nBas_AOs*nBas_MOs*nBas_MOs)
deallocate(a1)
call dgemm( 'T', 'N', nBas_MOs*nBas_MOs*nBas_MOs, nBas_MOs, nBas_AOs, 1.d0 &
, a2(1,1,1,1), nBas_AOs, c(1,1), nBas_AOs &
, 0.d0, ERI_MO(1,1,1,1), nBas_MOs*nBas_MOs*nBas_MOs)
deallocate(a2)
end subroutine end subroutine

2
src/GF/qsRGF2.f90
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@ -143,7 +143,7 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,si
! AO to MO transformation of two-electron integrals ! AO to MO transformation of two-electron integrals
call AOtoMO_ERI_RHF(nBas,c,ERI_AO,ERI_MO) call AOtoMO_ERI_RHF(nBas,nBas,c,ERI_AO,ERI_MO)
! Compute self-energy and renormalization factor ! Compute self-energy and renormalization factor

2
src/GT/qsRGTeh.f90
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@ -169,7 +169,7 @@ subroutine qsRGTeh(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,d
! AO to MO transformation of two-electron integrals ! AO to MO transformation of two-electron integrals
call AOtoMO_ERI_RHF(nBas,c,ERI_AO,ERI_MO) call AOtoMO_ERI_RHF(nBas,nBas,c,ERI_AO,ERI_MO)
! Compute linear response ! Compute linear response

2
src/GT/qsRGTpp.f90
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@ -182,7 +182,7 @@ subroutine qsRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,d
! AO to MO transformation of two-electron integrals ! AO to MO transformation of two-electron integrals
call AOtoMO_ERI_RHF(nBas,c,ERI_AO,ERI_MO) call AOtoMO_ERI_RHF(nBas,nBas,c,ERI_AO,ERI_MO)
! Compute linear response ! Compute linear response

4
src/GW/SRG_qsGW.f90
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@ -178,11 +178,11 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
call AOtoMO(nBas,nBas,cHF,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz)) call AOtoMO(nBas,nBas,cHF,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz))
end do end do
call AOtoMO_ERI_RHF(nBas,c,ERI_AO,ERI_MO) call AOtoMO_ERI_RHF(nBas,nBas,c,ERI_AO,ERI_MO)
call wall_time(tao2) call wall_time(tao2)
tao = tao + tao2 -tao1 tao = tao + tao2 - tao1
! Compute linear response ! Compute linear response

2
src/GW/qsRGW.f90
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@ -169,7 +169,7 @@ subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
call AOtoMO(nBas,nBas,c,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz)) call AOtoMO(nBas,nBas,c,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz))
end do end do
call AOtoMO_ERI_RHF(nBas,c,ERI_AO,ERI_MO) call AOtoMO_ERI_RHF(nBas,nBas,c,ERI_AO,ERI_MO)
! Compute linear response ! Compute linear response

2
src/HF/RHF_search.f90
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@ -111,7 +111,7 @@ subroutine RHF_search(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
do ixyz=1,ncart do ixyz=1,ncart
call AOtoMO(nBas,nBas,c,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz)) call AOtoMO(nBas,nBas,c,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz))
end do end do
call AOtoMO_ERI_RHF(nBas,c,ERI_AO,ERI_MO) call AOtoMO_ERI_RHF(nBas,nBas,c,ERI_AO,ERI_MO)
call wall_time(end_AOtoMO) call wall_time(end_AOtoMO)
t_AOtoMO = end_AOtoMO - start_AOtoMO t_AOtoMO = end_AOtoMO - start_AOtoMO

7
src/QuAcK/RQuAcK.f90
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@ -135,7 +135,6 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
if(doROHF) then if(doROHF) then
call wall_time(start_HF) call wall_time(start_HF)
! TODO
call ROHF(dotest, maxSCF_HF, thresh_HF, max_diis_HF, guess_type, mix, level_shift, nNuc, ZNuc, rNuc, ENuc, & call ROHF(dotest, maxSCF_HF, thresh_HF, max_diis_HF, guess_type, mix, level_shift, nNuc, ZNuc, rNuc, ENuc, &
nBas_AOs, nBas_MOs, nO, S, T, V, Hc, ERI_AO, dipole_int_AO, X, ERHF, eHF, cHF, PHF) nBas_AOs, nBas_MOs, nO, S, T, V, Hc, ERI_AO, dipole_int_AO, X, ERHF, eHF, cHF, PHF)
call wall_time(end_HF) call wall_time(end_HF)
@ -159,14 +158,12 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
! Read and transform dipole-related integrals ! Read and transform dipole-related integrals
do ixyz = 1, ncart do ixyz = 1, ncart
! TODO call AOtoMO(nBas_AOs, nBas_MOs, cHF, dipole_int_AO(1,1,ixyz), dipole_int_MO(1,1,ixyz))
call AOtoMO(nBas_AOs,nBas_MOs,cHF,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz))
end do end do
! 4-index transform ! 4-index transform
! TODO call AOtoMO_ERI_RHF(nBas_AOs, nBas_MOs, cHF, ERI_AO, ERI_MO)
call AOtoMO_ERI_RHF(nBas_AOs,cHF,ERI_AO,ERI_MO)
call wall_time(end_AOtoMO) call wall_time(end_AOtoMO)