mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-31 16:45:50 +01:00
Removed vvv arrays
This commit is contained in:
parent
9ce6eb78c8
commit
44956060e7
@ -92,7 +92,7 @@ subroutine run_ccsd_space_orb
|
||||
call compute_H_vv_chol(nO,nV,tau_x,H_vv)
|
||||
call compute_H_vo_chol(nO,nV,t1,H_vo)
|
||||
|
||||
call compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
|
||||
call compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
|
||||
call compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
|
||||
else
|
||||
call compute_H_oo(nO,nV,t1,t2,tau,H_oo)
|
||||
@ -538,25 +538,16 @@ subroutine compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
|
||||
! enddo
|
||||
! enddo
|
||||
!enddo
|
||||
|
||||
integer :: iblock, block_size, nVmax
|
||||
double precision, allocatable :: W_vvov(:,:,:,:), T_vvoo(:,:,:,:)
|
||||
allocate(W_vvov(nV,nV,nO,nV), T_vvoo(nV,nV,nO,nO))
|
||||
block_size = 8
|
||||
allocate(W_vvov(nV,nV,nO,block_size), T_vvoo(nV,nV,nO,nO))
|
||||
|
||||
!$omp parallel &
|
||||
!$omp shared(nO,nV,cc_space_v_vvov,W_vvov,T_vvoo,tau) &
|
||||
!$omp private(b,beta,i,a) &
|
||||
!$omp default(none)
|
||||
!$omp do
|
||||
do beta = 1, nV
|
||||
do i = 1, nO
|
||||
do b = 1, nV
|
||||
do a = 1, nV
|
||||
W_vvov(a,b,i,beta) = 2d0 * cc_space_v_vvov(a,b,i,beta) - cc_space_v_vvov(b,a,i,beta)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$omp end do nowait
|
||||
|
||||
!$omp do
|
||||
do u = 1, nO
|
||||
do i = 1, nO
|
||||
@ -570,13 +561,35 @@ subroutine compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
|
||||
!$omp end do nowait
|
||||
!$omp end parallel
|
||||
|
||||
call dgemm('T','N',nO,nV,nO*nV*nV, &
|
||||
1d0, T_vvoo, size(T_vvoo,1) * size(T_vvoo,2) * size(T_vvoo,3), &
|
||||
W_vvov, size(W_vvov,1) * size(W_vvov,2) * size(W_vvov,3), &
|
||||
1d0, r1 , size(r1,1))
|
||||
do iblock = 1, nV, block_size
|
||||
nVmax = min(block_size,nV-iblock+1)
|
||||
!$omp parallel &
|
||||
!$omp shared(nO,nV,cc_space_v_vvov,W_vvov,T_vvoo,tau,nVmax,iblock) &
|
||||
!$omp private(b,i,a,beta) &
|
||||
!$omp default(none)
|
||||
!$omp do collapse(2)
|
||||
do beta = iblock, iblock + nVmax - 1
|
||||
do i = 1, nO
|
||||
do b = 1, nV
|
||||
do a = 1, nV
|
||||
W_vvov(a,b,i,beta-iblock+1) = 2d0 * cc_space_v_vvov(a,b,i,beta) - cc_space_v_vvov(b,a,i,beta)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$omp end do nowait
|
||||
!$omp end parallel
|
||||
|
||||
call dgemm('T','N',nO,nVmax,nO*nV*nV, &
|
||||
1d0, T_vvoo, nV*nV*nO, &
|
||||
W_vvov, nO*nV*nV, &
|
||||
1d0, r1(1,iblock), nO)
|
||||
enddo
|
||||
|
||||
deallocate(W_vvov,T_vvoo)
|
||||
|
||||
|
||||
|
||||
! r1(u,beta) = r1(u,beta) - (2d0 * cc_space_v_vooo(a,u,i,j) - cc_space_v_vooo(a,u,j,i)) * tau(i,j,a,beta)
|
||||
! r1(u,beta) = r1(u,beta) - W(i,j,a,u) * tau(i,j,a,beta)
|
||||
!do beta = 1, nV
|
||||
@ -1640,11 +1653,12 @@ subroutine compute_B1_gam(nO,nV,t1,t2,B1,gam)
|
||||
! 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)
|
||||
|
||||
call gen_v_space(cc_nVa,cc_nVa,cc_nVa,1, &
|
||||
cc_list_vir,cc_list_vir,cc_list_vir,(/ cc_list_vir(gam) /), B1)
|
||||
cc_list_vir,cc_list_vir,cc_list_vir,cc_list_vir(gam), B1)
|
||||
|
||||
|
||||
!$omp parallel &
|
||||
|
||||
@ -185,25 +185,15 @@ subroutine compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
|
||||
|
||||
deallocate(X_ovov)
|
||||
|
||||
integer :: iblock, block_size, nVmax
|
||||
double precision, allocatable :: W_vvov(:,:,:,:), T_vvoo(:,:,:,:)
|
||||
allocate(W_vvov(nV,nV,nO,nV), T_vvoo(nV,nV,nO,nO))
|
||||
block_size = 8
|
||||
allocate(W_vvov(nV,nV,nO,block_size), T_vvoo(nV,nV,nO,nO))
|
||||
|
||||
!$omp parallel &
|
||||
!$omp shared(nO,nV,cc_space_v_vvov,W_vvov,T_vvoo,tau) &
|
||||
!$omp private(b,beta,i,a) &
|
||||
!$omp default(none)
|
||||
!$omp do
|
||||
do beta = 1, nV
|
||||
do i = 1, nO
|
||||
do b = 1, nV
|
||||
do a = 1, nV
|
||||
W_vvov(a,b,i,beta) = 2d0 * cc_space_v_vvov(a,b,i,beta) - cc_space_v_vvov(b,a,i,beta)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$omp end do nowait
|
||||
|
||||
!$omp do
|
||||
do u = 1, nO
|
||||
do i = 1, nO
|
||||
@ -217,10 +207,30 @@ subroutine compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
|
||||
!$omp end do nowait
|
||||
!$omp end parallel
|
||||
|
||||
call dgemm('T','N',nO,nV,nO*nV*nV, &
|
||||
1d0, T_vvoo, size(T_vvoo,1) * size(T_vvoo,2) * size(T_vvoo,3), &
|
||||
W_vvov, size(W_vvov,1) * size(W_vvov,2) * size(W_vvov,3), &
|
||||
1d0, r1 , size(r1,1))
|
||||
do iblock = 1, nV, block_size
|
||||
nVmax = min(block_size,nV-iblock+1)
|
||||
!$omp parallel &
|
||||
!$omp shared(nO,nV,cc_space_v_vvov,W_vvov,T_vvoo,tau,nVmax,iblock) &
|
||||
!$omp private(b,i,a,beta) &
|
||||
!$omp default(none)
|
||||
!$omp do collapse(2)
|
||||
do beta = iblock, iblock + nVmax - 1
|
||||
do i = 1, nO
|
||||
do b = 1, nV
|
||||
do a = 1, nV
|
||||
W_vvov(a,b,i,beta-iblock+1) = 2d0 * cc_space_v_vvov(a,b,i,beta) - cc_space_v_vvov(b,a,i,beta)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$omp end do nowait
|
||||
!$omp end parallel
|
||||
|
||||
call dgemm('T','N',nO,nVmax,nO*nV*nV, &
|
||||
1d0, T_vvoo, nV*nV*nO, &
|
||||
W_vvov, nO*nV*nV, &
|
||||
1d0, r1(1,iblock), nO)
|
||||
enddo
|
||||
|
||||
deallocate(W_vvov,T_vvoo)
|
||||
|
||||
@ -450,7 +460,7 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
|
||||
call compute_g_vir_chol(nO,nV,t1,t2,H_vv,g_vir)
|
||||
call compute_A1_chol(nO,nV,t1,t2,tau,A1)
|
||||
call compute_J1_chol(nO,nV,t1,t2,cc_space_v_ovvo,cc_space_v_ovoo, &
|
||||
cc_space_v_vvvo,cc_space_v_vvoo,J1)
|
||||
cc_space_v_vvoo,J1)
|
||||
call compute_K1_chol(nO,nV,t1,t2,cc_space_v_ovoo,cc_space_v_vvoo, &
|
||||
cc_space_v_ovov,cc_space_v_vvov,K1)
|
||||
|
||||
@ -479,15 +489,54 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
|
||||
tau, size(tau,1) * size(tau,2), &
|
||||
1d0, r2, size(r2,1) * size(r2,2))
|
||||
|
||||
double precision, dimension(:,:,:,:), allocatable :: r2_chem, tmp, tau_chem
|
||||
double precision, dimension(:,:,:,:), allocatable :: B1
|
||||
integer :: block_size, iblock, k
|
||||
block_size = 16
|
||||
double precision, dimension(:,:,:), allocatable :: B1, tmp_cc, tmpB1
|
||||
|
||||
allocate(B1(nV,nV,nV,nV))
|
||||
call compute_B1_chol(nO,nV,t1,B1,cholesky_ao_num)
|
||||
call dgemm('N','N',nO*nO,nV*nV,nV*nV, &
|
||||
allocate(tmp_cc(cholesky_ao_num,nV,nV))
|
||||
call dgemm('N','N', cholesky_ao_num*nV, nV, nO, 1.d0, &
|
||||
cc_space_v_vo_chol, cholesky_ao_num*nV, t1, nO, 0.d0, tmp_cc, cholesky_ao_num*nV)
|
||||
|
||||
!$OMP PARALLEL PRIVATE(gam, iblock, B1, tmpB1, beta, b, a)
|
||||
allocate(B1(nV,nV,block_size), tmpB1(nV,block_size,nV))
|
||||
!$OMP DO
|
||||
do gam = 1, nV
|
||||
do iblock = 1, nV, block_size
|
||||
call dgemm('T', 'N', nV*min(block_size, nV-iblock+1), nV, cholesky_ao_num, &
|
||||
-1.d0, cc_space_v_vv_chol(1,1,iblock), cholesky_ao_num, &
|
||||
tmp_cc(1,1,gam), cholesky_ao_num, 0.d0, tmpB1, nV*block_size)
|
||||
|
||||
call dgemm('T', 'N', nV*min(block_size, nV-iblock+1), nV, cholesky_ao_num, &
|
||||
-1.d0, tmp_cc(1,1,iblock), cholesky_ao_num, &
|
||||
cc_space_v_vv_chol(1,1,gam), cholesky_ao_num, 1.d0, tmpB1, nV*block_size)
|
||||
|
||||
call dgemm('T','N', nV*min(block_size, nV-iblock+1), nV, cholesky_ao_num, 1.d0, &
|
||||
cc_space_v_vv_chol(1,1,iblock), cholesky_ao_num, &
|
||||
cc_space_v_vv_chol(1,1,gam), cholesky_ao_num, 1.d0, &
|
||||
tmpB1, nV*block_size)
|
||||
|
||||
do beta = iblock, min(nV, iblock+block_size-1)
|
||||
do b = 1, nV
|
||||
do a = 1, nV
|
||||
B1(a,b,beta-iblock+1) = tmpB1(a,beta-iblock+1,b)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call dgemm('N','N',nO*nO,min(block_size, nV-iblock+1),nV*nV, &
|
||||
1d0, tau, size(tau,1) * size(tau,2), &
|
||||
B1 , size(B1 ,1) * size(B1 ,2), &
|
||||
1d0, r2, size(r2 ,1) * size(r2 ,2))
|
||||
1d0, r2(1,1,iblock,gam), size(r2 ,1) * size(r2 ,2))
|
||||
enddo
|
||||
|
||||
enddo
|
||||
!$OMP ENDDO
|
||||
|
||||
deallocate(B1, tmpB1)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
deallocate(tmp_cc)
|
||||
|
||||
|
||||
double precision, allocatable :: X_oovv(:,:,:,:),Y_oovv(:,:,:,:)
|
||||
allocate(X_oovv(nO,nO,nV,nV),Y_oovv(nO,nO,nV,nV))
|
||||
@ -556,29 +605,21 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
|
||||
deallocate(X_oovv)
|
||||
|
||||
double precision, allocatable :: X_vovv(:,:,:,:)
|
||||
allocate(X_vovv(nV,nO,nV,nV))
|
||||
|
||||
!$omp parallel &
|
||||
!$omp shared(nO,nV,X_vovv,cc_space_v_ovvv) &
|
||||
!$omp private(u,a,gam,beta) &
|
||||
!$omp default(none)
|
||||
!$omp do
|
||||
do gam = 1, nV
|
||||
do beta = 1, nV
|
||||
do u = 1, nO
|
||||
do a = 1, nV
|
||||
X_vovv(a,u,beta,gam) = cc_space_v_ovvv(u,a,beta,gam)
|
||||
enddo
|
||||
enddo
|
||||
allocate(X_vovv(nV,nO,nV,block_size))
|
||||
do iblock = 1, nV, block_size
|
||||
do gam = iblock, min(nV, iblock+block_size-1)
|
||||
call dgemm('T','N',nV, nO*nV, cholesky_ao_num, 1.d0, &
|
||||
cc_space_v_vv_chol(1,1,gam), cholesky_ao_num, cc_space_v_ov_chol, &
|
||||
cholesky_ao_num, 0.d0, X_vovv(1,1,1,gam-iblock+1), nV)
|
||||
|
||||
enddo
|
||||
enddo
|
||||
!$omp end do
|
||||
!$omp end parallel
|
||||
|
||||
call dgemm('N','N',nO,nO*nV*nV,nV, &
|
||||
call dgemm('N','N',nO,nO*nV*min(block_size, nV-iblock+1),nV, &
|
||||
1d0, t1 , size(t1,1), &
|
||||
X_vovv, size(X_vovv,1), &
|
||||
0d0, Y_oovv, size(Y_oovv,1))
|
||||
0d0, Y_oovv(1,1,1,iblock), size(Y_oovv,1))
|
||||
|
||||
enddo
|
||||
|
||||
!$omp parallel &
|
||||
!$omp shared(nO,nV,r2,Y_oovv) &
|
||||
@ -597,38 +638,27 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
|
||||
!$omp end do
|
||||
!$omp end parallel
|
||||
|
||||
double precision, allocatable :: X_vovo(:,:,:,:), Y_vovv(:,:,:,:)
|
||||
allocate(X_vovo(nV,nO,nV,nO), Y_vovv(nV,nO,nV,nV),X_oovv(nO,nO,nV,nV))
|
||||
double precision, allocatable :: X_ovvo(:,:,:,:)
|
||||
double precision, allocatable :: tcc(:,:,:), tcc2(:,:,:)
|
||||
allocate(tcc2(cholesky_ao_num,nV,nO), X_ovvo(nO,nV,nV,nO))
|
||||
allocate(tcc(cholesky_ao_num,nO,nV))
|
||||
|
||||
call dgemm('N','T', cholesky_ao_num*nV, nO, nV, 1.d0, &
|
||||
cc_space_v_vv_chol, cholesky_ao_num*nV, t1, nO, &
|
||||
0.d0, tcc2, cholesky_ao_num*nV)
|
||||
|
||||
call dgemm('N','N', cholesky_ao_num*nO, nV, nO, 1.d0, &
|
||||
cc_space_v_oo_chol, cholesky_ao_num*nO, t1, nO, &
|
||||
0.d0, tcc, cholesky_ao_num*nO)
|
||||
|
||||
call dgemm('T','N', nO*nV, nV*nO, cholesky_ao_num, 1.d0, &
|
||||
tcc, cholesky_ao_num, tcc2, cholesky_ao_num, 0.d0, &
|
||||
X_ovvo, nO*nV)
|
||||
|
||||
deallocate(tcc, tcc2)
|
||||
|
||||
!$omp parallel &
|
||||
!$omp shared(nO,nV,X_vovo,cc_space_v_ovov) &
|
||||
!$omp private(u,v,gam,i) &
|
||||
!$omp default(none)
|
||||
do i = 1, nO
|
||||
!$omp do
|
||||
do gam = 1, nV
|
||||
do u = 1, nO
|
||||
do a = 1, nV
|
||||
X_vovo(a,u,gam,i) = cc_space_v_ovov(u,a,i,gam)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$omp end do nowait
|
||||
enddo
|
||||
!$omp end parallel
|
||||
|
||||
call dgemm('N','N',nV*nO*nV,nV,nO, &
|
||||
1d0, X_vovo, size(X_vovo,1) * size(X_vovo,2) * size(X_vovo,3), &
|
||||
t1 , size(t1,1), &
|
||||
0d0, Y_vovv, size(Y_vovv,1) * size(Y_vovv,2) * size(Y_vovv,3))
|
||||
|
||||
call dgemm('N','N',nO,nO*nV*nV,nV, &
|
||||
1d0, t1, size(t1,1), &
|
||||
Y_vovv, size(Y_vovv,1), &
|
||||
0d0, X_oovv, size(X_oovv,1))
|
||||
|
||||
!$omp parallel &
|
||||
!$omp shared(nO,nV,r2,X_oovv) &
|
||||
!$omp shared(nO,nV,r2,X_ovvo) &
|
||||
!$omp private(u,v,gam,beta) &
|
||||
!$omp default(none)
|
||||
!$omp do
|
||||
@ -636,7 +666,18 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
|
||||
do beta = 1, nV
|
||||
do v = 1, nO
|
||||
do u = 1, nO
|
||||
r2(u,v,beta,gam) = r2(u,v,beta,gam) - X_oovv(v,u,gam,beta) - X_oovv(u,v,beta,gam)
|
||||
r2(u,v,beta,gam) = r2(u,v,beta,gam) - X_ovvo(u,beta,gam,v)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$omp end do
|
||||
!$omp do
|
||||
do beta = 1, nV
|
||||
do gam = 1, nV
|
||||
do v = 1, nO
|
||||
do u = 1, nO
|
||||
r2(v,u,gam,beta) = r2(v,u,gam,beta) - X_ovvo(u,beta,gam,v)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -644,7 +685,9 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
|
||||
!$omp end do
|
||||
!$omp end parallel
|
||||
|
||||
deallocate(X_vovo,Y_vovv)
|
||||
deallocate(X_ovvo)
|
||||
!-----
|
||||
allocate(X_oovv(nO,nO,nV,nV))
|
||||
|
||||
call dgemm('N','N',nO*nO*nV,nV,nO, &
|
||||
1d0, cc_space_v_oovo, size(cc_space_v_oovo,1) * size(cc_space_v_oovo,2) * size(cc_space_v_oovo,3), &
|
||||
@ -668,7 +711,7 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
|
||||
!$omp end do
|
||||
!$omp end parallel
|
||||
|
||||
double precision, allocatable :: Y_oovo(:,:,:,:)
|
||||
double precision, allocatable :: X_vovo(:,:,:,:), Y_oovo(:,:,:,:)
|
||||
allocate(X_vovo(nV,nO,nV,nO), Y_oovo(nO,nO,nV,nO))
|
||||
|
||||
!$omp parallel &
|
||||
@ -717,7 +760,7 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
|
||||
|
||||
deallocate(X_vovo,Y_oovo)
|
||||
|
||||
double precision, allocatable :: X_ovvo(:,:,:,:), Y_voov(:,:,:,:), Z_ovov(:,:,:,:)
|
||||
double precision, allocatable :: Y_voov(:,:,:,:), Z_ovov(:,:,:,:)
|
||||
allocate(X_ovvo(nO,nV,nV,nO), Y_voov(nV,nO,nO,nV),Z_ovov(nO,nV,nO,nV))
|
||||
!$omp parallel &
|
||||
!$omp shared(nO,nV,X_ovvo,Y_voov,K1,J1,t2) &
|
||||
@ -772,8 +815,9 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
|
||||
|
||||
deallocate(X_ovvo,Y_voov)
|
||||
|
||||
double precision, allocatable :: X_ovov(:,:,:,:),Y_ovov(:,:,:,:)
|
||||
double precision, allocatable :: Y_ovov(:,:,:,:), X_ovov(:,:,:,:)
|
||||
allocate(X_ovov(nO,nV,nO,nV),Y_ovov(nO,nV,nO,nV))
|
||||
|
||||
!$omp parallel &
|
||||
!$omp shared(nO,nV,r2,K1,X_ovov,Y_ovov,t2) &
|
||||
!$omp private(u,a,i,beta,gam) &
|
||||
@ -998,36 +1042,6 @@ subroutine compute_A1_chol(nO,nV,t1,t2,tau,A1)
|
||||
|
||||
end
|
||||
|
||||
! B1
|
||||
subroutine compute_B1_chol(nO,nV,t1,B1,ldb)
|
||||
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: nO,nV,ldb
|
||||
double precision, intent(in) :: t1(nO, nV)
|
||||
double precision, intent(out) :: B1(nV, nV, nV, nV)
|
||||
|
||||
integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u,v, beta, gam
|
||||
|
||||
do gam = 1, nV
|
||||
do beta = 1, nV
|
||||
do b = 1, nV
|
||||
do a = 1, nV
|
||||
B1(a,b,beta,gam) = cc_space_v_vvvv(a,b,beta,gam)
|
||||
|
||||
do i = 1, nO
|
||||
B1(a,b,beta,gam) = B1(a,b,beta,gam) &
|
||||
- cc_space_v_vvvo(a,b,beta,i) * t1(i,gam) &
|
||||
- cc_space_v_vvov(a,b,i,gam) * t1(i,beta)
|
||||
enddo
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
! g_occ
|
||||
|
||||
subroutine compute_g_occ_chol(nO,nV,t1,t2,H_oo,g_occ)
|
||||
@ -1091,44 +1105,52 @@ subroutine compute_g_vir_chol(nO,nV,t1,t2,H_vv,g_vir)
|
||||
t1 , size(t1,1), &
|
||||
0d0, g_vir, size(g_vir,1))
|
||||
|
||||
!$omp parallel &
|
||||
!$omp shared(nO,nV,g_vir,H_vv, cc_space_v_vvvo,t1) &
|
||||
!$omp private(i,b,a,beta) &
|
||||
!$omp default(none)
|
||||
!$omp do
|
||||
double precision, allocatable :: tmp_k(:), tmp_vo(:,:,:), tmp_vo2(:,:,:)
|
||||
allocate(tmp_k(cholesky_ao_num))
|
||||
call dgemm('N','N', cholesky_ao_num, 1, nO*nV, 1.d0, &
|
||||
cc_space_v_ov_chol, cholesky_ao_num, t1, nO*nV, 0.d0, tmp_k, cholesky_ao_num)
|
||||
|
||||
call dgemm('T','N', nV*nV, 1, cholesky_ao_num, 2.d0, &
|
||||
cc_space_v_vv_chol, cholesky_ao_num, tmp_k, cholesky_ao_num, 1.d0, &
|
||||
g_vir, nV*nV)
|
||||
deallocate(tmp_k)
|
||||
|
||||
allocate(tmp_vo(cholesky_ao_num,nV,nO))
|
||||
call dgemm('N','T',cholesky_ao_num*nV, nO, nV, 1.d0, &
|
||||
cc_space_v_vv_chol, cholesky_ao_num*nV, t1, nO, 0.d0, tmp_vo, cholesky_ao_num*nV)
|
||||
|
||||
allocate(tmp_vo2(cholesky_ao_num,nO,nV))
|
||||
do beta=1,nV
|
||||
do i=1,nO
|
||||
do k=1,cholesky_ao_num
|
||||
tmp_vo2(k,i,beta) = -tmp_vo(k,beta,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
deallocate(tmp_vo)
|
||||
|
||||
do beta = 1, nV
|
||||
do a = 1, nV
|
||||
g_vir(a,beta) = g_vir(a,beta) + H_vv(a,beta)
|
||||
enddo
|
||||
enddo
|
||||
!$omp end do
|
||||
|
||||
!$omp do
|
||||
do beta = 1, nV
|
||||
do i = 1, nO
|
||||
do b = 1, nV
|
||||
do a = 1, nV
|
||||
g_vir(a,beta) = g_vir(a,beta) + (2d0 * cc_space_v_vvvo(a,b,beta,i) - cc_space_v_vvvo(b,a,beta,i)) * t1(i,b)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$omp end do
|
||||
!$omp end parallel
|
||||
call dgemm('T','N', nV, nV, nO*cholesky_ao_num, 1.d0, &
|
||||
cc_space_v_ov_chol, cholesky_ao_num*nO, &
|
||||
tmp_vo2, cholesky_ao_num*nO, 1.d0, g_vir, nV)
|
||||
|
||||
end
|
||||
|
||||
! J1
|
||||
|
||||
subroutine compute_J1_chol(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvvo,v_vvoo,J1)
|
||||
|
||||
subroutine compute_J1_chol(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvoo,J1)
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: nO,nV
|
||||
double precision, intent(in) :: t1(nO, nV)
|
||||
double precision, intent(in) :: t2(nO, nO, nV, nV)
|
||||
double precision, intent(in) :: v_ovvo(nO,nV,nV,nO), v_ovoo(nO,nV,nO,nO)
|
||||
double precision, intent(in) :: v_vvvo(nV,nV,nV,nO), v_vvoo(nV,nV,nO,nO)
|
||||
double precision, intent(in) :: v_vvoo(nV,nV,nO,nO)
|
||||
double precision, intent(out) :: J1(nO, nV, nV, nO)
|
||||
|
||||
integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u,v, beta, gam
|
||||
@ -1188,11 +1210,31 @@ subroutine compute_J1_chol(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvvo,v_vvoo,J1)
|
||||
!$omp end parallel
|
||||
deallocate(X_ovoo)
|
||||
|
||||
! v_vvvo(b,a,beta,i) * t1(u,b)
|
||||
call dgemm('N','N',nO,nV*nV*nO,nV, &
|
||||
1d0, t1 , size(t1,1), &
|
||||
v_vvvo, size(v_vvvo,1), &
|
||||
1d0, J1 , size(J1,1))
|
||||
double precision, allocatable :: tmp_cc(:,:,:), J1_tmp(:,:,:,:)
|
||||
allocate(tmp_cc(cholesky_ao_num,nV,nO), J1_tmp(nV,nO,nV,nO))
|
||||
|
||||
call dgemm('N','T', cholesky_ao_num*nV, nO, nV, 1.d0, &
|
||||
cc_space_v_vv_chol, cholesky_ao_num*nV, &
|
||||
t1, nO, &
|
||||
0.d0, tmp_cc, cholesky_ao_num*nV)
|
||||
|
||||
call dgemm('T','N', nV*nO, nV*nO, cholesky_ao_num, 1.d0, &
|
||||
tmp_cc, cholesky_ao_num, cc_space_v_vo_chol, cholesky_ao_num, &
|
||||
0.d0, J1_tmp, nV*nO)
|
||||
|
||||
deallocate(tmp_cc)
|
||||
|
||||
do i=1,nO
|
||||
do b=1,nV
|
||||
do a=1,nV
|
||||
do u=1,nO
|
||||
J1(u,a,b,i) = J1(u,a,b,i) + J1_tmp(b,u,a,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate(J1_tmp)
|
||||
|
||||
!- cc_space_v_vvoo(a,b,i,j) * (0.5d0 * t2(u,j,b,beta) + t1(u,b) * t1(j,beta)) &
|
||||
double precision, allocatable :: X_voov(:,:,:,:), Z_ovvo(:,:,:,:)
|
||||
|
||||
Loading…
Reference in New Issue
Block a user