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Reduced memory in CCSD
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This commit is contained in:
Anthony Scemama 2023-05-17 17:50:35 +02:00
parent a8948d0916
commit 5817bbf573
1 changed files with 97 additions and 8 deletions
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103
src/ccsd/ccsd_space_orb_sub.irp.f
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@ -764,7 +764,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
! internal
double precision, allocatable :: g_occ(:,:), g_vir(:,:), J1(:,:,:,:), K1(:,:,:,:)
double precision, allocatable :: A1(:,:,:,:), B1(:,:,:,:)
double precision, allocatable :: A1(:,:,:,:), B1_gam(:,:,:)
integer :: u,v,i,j,beta,gam,a,b
allocate(g_occ(nO,nO), g_vir(nV,nV))
@ -834,13 +834,18 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
! enddo
!enddo
allocate(B1(nV,nV,nV,nV))
call compute_B1(nO,nV,t1,t2,B1)
call dgemm('N','N',nO*nO,nV*nV,nV*nV, &
! allocate(B1(nV,nV,nV,nV))
! call compute_B1(nO,nV,t1,t2,B1)
allocate(B1_gam(nV,nV,nV))
do gam=1,nV
call compute_B1_gam(nO,nV,t1,t2,B1_gam,gam)
call dgemm('N','N',nO*nO,nV,nV*nV, &
1d0, tau, size(tau,1) * size(tau,2), &
B1 , size(B1,1) * size(B1,2), &
1d0, r2, size(r2,1) * size(r2,2))
deallocate(B1)
B1_gam , size(B1_gam,1) * size(B1_gam,2), &
1d0, r2(1,1,1,gam), size(r2,1) * size(r2,2))
enddo
deallocate(B1_gam)
!do gam = 1, nV
! do beta = 1, nV
@ -1512,6 +1517,90 @@ end
! B1
subroutine compute_B1_gam(nO,nV,t1,t2,B1,gam)
implicit none
integer, intent(in) :: nO,nV,gam
double precision, intent(in) :: t1(nO, nV)
double precision, intent(in) :: t2(nO, nO, nV, nV)
double precision, intent(out) :: B1(nV, nV, nV)
integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u,v, beta
! do beta = 1, nV
! do b = 1, nV
! do a = 1, nV
! B1(a,b,beta) = cc_space_v_vvvv(a,b,beta,gam)
!
! do i = 1, nO
! B1(a,b,beta) = B1(a,b,beta) &
! - cc_space_v_vvvo(a,b,beta,i) * t1(i,gam) &
! - cc_space_v_vvov(a,b,i,gam) * t1(i,beta)
! enddo
!
! enddo
! enddo
! enddo
double precision, allocatable :: X_vvvo(:,:,:), Y_vvvv(:,:,:)
allocate(X_vvvo(nV,nV,nO), Y_vvvv(nV,nV,nV))
! ! B1(a,b,beta,gam) = cc_space_v_vvvv(a,b,beta,gam)
!$omp parallel &
!$omp shared(nO,nV,B1,cc_space_v_vvvv,cc_space_v_vvov,X_vvvo,gam) &
!$omp private(a,b,beta) &
!$omp default(none)
!$omp do
do beta = 1, nV
do b = 1, nV
do a = 1, nV
B1(a,b,beta) = cc_space_v_vvvv(a,b,beta,gam)
enddo
enddo
enddo
!$omp end do nowait
do i = 1, nO
!$omp do
do b = 1, nV
do a = 1, nV
X_vvvo(a,b,i) = cc_space_v_vvov(a,b,i,gam)
enddo
enddo
!$omp end do nowait
enddo
!$omp end parallel
! ! B1(a,b,beta) -= cc_space_v_vvvo(a,b,beta,i) * t1(i,gam) &
call dgemm('N','N', nV*nV*nV, 1, nO, &
-1d0, cc_space_v_vvvo, size(cc_space_v_vvvo,1) * size(cc_space_v_vvvo,2) * size(cc_space_v_vvvo,3), &
t1(1,gam), size(t1,1), &
1d0, B1 , size(B1,1) * size(B1,2) * size(B1,3))
! B1(a,b,beta,gam) -= cc_space_v_vvov(a,b,i,gam) * t1(i,beta)
call dgemm('N','N', nV*nV, nV, nO, &
-1d0, X_vvvo, size(X_vvvo,1) * size(X_vvvo,2), &
t1 , size(t1,1), &
0d0, Y_vvvv, size(Y_vvvv,1) * size(Y_vvvv,2))
!$omp parallel &
!$omp shared(nV,B1,Y_vvvv,gam) &
!$omp private(a,b,beta) &
!$omp default(none)
!$omp do
do beta = 1, nV
do b = 1, nV
do a = 1, nV
B1(a,b,beta) = B1(a,b,beta) + Y_vvvv(a,b,beta)
enddo
enddo
enddo
!$omp end do
!$omp end parallel
deallocate(X_vvvo,Y_vvvv)
end
subroutine compute_B1(nO,nV,t1,t2,B1)
implicit none