1459 lines
36 KiB
Fortran
1459 lines
36 KiB
Fortran
subroutine ccsd_energy_space_chol(nO,nV,tau,t1,energy)
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implicit none
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integer, intent(in) :: nO, nV
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double precision, intent(in) :: tau(nO,nO,nV,nV)
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double precision, intent(in) :: t1(nO,nV)
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double precision, intent(out) :: energy
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! internal
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integer :: i,j,a,b
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double precision :: e
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energy = 0d0
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!$omp parallel &
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!$omp shared(nO,nV,energy,tau,t1,&
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!$omp cc_space_f_vo,cc_space_w_oovv) &
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!$omp private(i,j,a,b,e) &
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!$omp default(none)
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e = 0d0
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!$omp do
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do a = 1, nV
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do i = 1, nO
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e = e + 2d0 * cc_space_f_vo(a,i) * t1(i,a)
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enddo
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enddo
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!$omp end do nowait
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!$omp do
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do b = 1, nV
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do a = 1, nV
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do j = 1, nO
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do i = 1, nO
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e = e + tau(i,j,a,b) * cc_space_w_oovv(i,j,a,b)
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enddo
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enddo
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enddo
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enddo
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!$omp end do nowait
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!$omp critical
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energy = energy + e
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!$omp end critical
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!$omp end parallel
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end
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! Tau
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subroutine update_tau_space_chol(nO,nV,t1,t2,tau)
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implicit none
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! in
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integer, intent(in) :: nO, nV
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double precision, intent(in) :: t1(nO,nV), t2(nO,nO,nV,nV)
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! out
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double precision, intent(out) :: tau(nO,nO,nV,nV)
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! internal
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integer :: i,j,a,b
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!$OMP PARALLEL &
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!$OMP SHARED(nO,nV,tau,t2,t1) &
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!$OMP PRIVATE(i,j,a,b) &
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!$OMP DEFAULT(NONE)
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!$OMP DO
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do b = 1, nV
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do a = 1, nV
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do j = 1, nO
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do i = 1, nO
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tau(i,j,a,b) = t2(i,j,a,b) + t1(i,a) * t1(j,b)
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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end
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! R1
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subroutine compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
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implicit none
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! in
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integer, intent(in) :: nO, nV
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double precision, intent(in) :: t1(nO,nV), t2(nO,nO,nV,nV), tau(nO,nO,nV,nV)
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double precision, intent(in) :: H_oo(nO,nO), H_vv(nV,nV), H_vo(nV,nO)
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! out
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double precision, intent(out) :: r1(nO,nV), max_r1
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! internal
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integer :: u,i,j,beta,a,b
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!$omp parallel &
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!$omp shared(nO,nV,r1,cc_space_f_ov) &
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!$omp private(u,beta) &
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!$omp default(none)
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!$omp do
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do beta = 1, nV
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do u = 1, nO
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r1(u,beta) = cc_space_f_ov(u,beta)
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enddo
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enddo
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!$omp end do
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!$omp end parallel
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double precision, allocatable :: X_oo(:,:)
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allocate(X_oo(nO,nO))
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call dgemm('N','N', nO, nO, nV, &
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-2d0, t1 , size(t1,1), &
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cc_space_f_vo, size(cc_space_f_vo,1), &
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0d0, X_oo , size(X_oo,1))
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call dgemm('T','N', nO, nV, nO, &
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1d0, X_oo, size(X_oo,2), &
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t1 , size(t1,1), &
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1d0, r1 , size(r1,1))
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deallocate(X_oo)
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call dgemm('N','N', nO, nV, nV, &
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1d0, t1 , size(t1,1), &
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H_vv, size(H_vv,1), &
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1d0, r1 , size(r1,1))
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call dgemm('N','N', nO, nV, nO, &
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-1d0, H_oo, size(H_oo,1), &
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t1 , size(t1,1), &
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1d0, r1, size(r1,1))
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double precision, allocatable :: X_voov(:,:,:,:)
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allocate(X_voov(nV, nO, nO, nV))
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!$omp parallel &
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!$omp shared(nO,nV,X_voov,t2,t1) &
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!$omp private(u,beta,i,a) &
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!$omp default(none)
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!$omp do
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do beta = 1, nV
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do u = 1, nO
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do i = 1, nO
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do a = 1, nV
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X_voov(a,i,u,beta) = 2d0 * t2(i,u,a,beta) - t2(u,i,a,beta) + t1(u,a) * t1(i,beta)
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enddo
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enddo
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enddo
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enddo
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!$omp end do
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!$omp end parallel
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call dgemv('T', nV*nO, nO*nV, &
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1d0, X_voov, size(X_voov,1) * size(X_voov,2), &
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H_vo , 1, &
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1d0, r1 , 1)
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deallocate(X_voov)
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double precision, allocatable :: X_ovov(:,:,:,:)
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allocate(X_ovov(nO, nV, nO, nV))
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!$omp parallel &
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!$omp shared(nO,nV,cc_space_v_ovov,cc_space_v_voov,X_ovov) &
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!$omp private(u,beta,i,a) &
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!$omp default(none)
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!$omp do
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do beta = 1, nV
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do u = 1, nO
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do a = 1, nv
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do i = 1, nO
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X_ovov(i,a,u,beta) = 2d0 * cc_space_v_voov(a,u,i,beta) - cc_space_v_ovov(u,a,i,beta)
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enddo
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enddo
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enddo
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enddo
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!$omp end do
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!$omp end parallel
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call dgemv('T', nO*nV, nO*nV, &
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1d0, X_ovov, size(X_ovov,1) * size(X_ovov,2), &
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t1 , 1, &
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1d0, r1 , 1)
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deallocate(X_ovov)
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integer :: iblock, block_size, nVmax
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double precision, allocatable :: W_vvov(:,:,:,:), W_vvov_tmp(:,:,:,:), T_vvoo(:,:,:,:)
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block_size = 16
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allocate(W_vvov(nV,nV,nO,block_size), W_vvov_tmp(nV,nO,nV,block_size), T_vvoo(nV,nV,nO,nO))
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!$omp parallel &
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!$omp private(u,i,b,a) &
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!$omp default(shared)
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!$omp do
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do u = 1, nO
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do i = 1, nO
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do b = 1, nV
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do a = 1, nV
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T_vvoo(a,b,i,u) = tau(i,u,a,b)
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enddo
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enddo
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enddo
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enddo
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!$omp end do
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!$omp end parallel
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do iblock = 1, nV, block_size
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nVmax = min(block_size,nV-iblock+1)
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call dgemm('T','N', nV*nO, nV*nVmax, cholesky_mo_num, 1.d0, &
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cc_space_v_vo_chol , cholesky_mo_num, &
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cc_space_v_vv_chol(1,1,iblock), cholesky_mo_num, &
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0.d0, W_vvov_tmp, nV*nO)
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!$omp parallel &
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!$omp private(b,i,a,beta) &
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!$omp default(shared)
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do beta = 1, nVmax
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do i = 1, nO
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!$omp do
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do b = 1, nV
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do a = 1, nV
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W_vvov(a,b,i,beta) = 2d0 * W_vvov_tmp(a,i,b,beta) - W_vvov_tmp(b,i,a,beta)
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enddo
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enddo
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!$omp end do nowait
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enddo
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enddo
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!$omp barrier
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!$omp end parallel
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call dgemm('T','N',nO,nVmax,nO*nV*nV, &
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1d0, T_vvoo, nV*nV*nO, &
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W_vvov, nO*nV*nV, &
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1d0, r1(1,iblock), nO)
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enddo
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deallocate(W_vvov,T_vvoo)
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double precision, allocatable :: W_oovo(:,:,:,:)
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allocate(W_oovo(nO,nO,nV,nO))
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!$omp parallel &
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!$omp shared(nO,nV,cc_space_v_oovo,W_oovo) &
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!$omp private(u,a,i,j) &
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!$omp default(none)
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do u = 1, nO
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!$omp do
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do a = 1, nV
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do j = 1, nO
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do i = 1, nO
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! W_oovo(i,j,a,u) = 2d0 * cc_space_v_vooo(a,u,i,j) - cc_space_v_vooo(a,u,j,i)
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W_oovo(i,j,a,u) = 2d0 * cc_space_v_oovo(i,j,a,u) - cc_space_v_oovo(j,i,a,u)
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enddo
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enddo
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enddo
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!$omp end do nowait
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enddo
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!$omp end parallel
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call dgemm('T','N', nO, nV, nO*nO*nV, &
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-1d0, W_oovo, size(W_oovo,1) * size(W_oovo,2) * size(W_oovo,3), &
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tau , size(tau,1) * size(tau,2) * size(tau,3), &
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1d0, r1 , size(r1,1))
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deallocate(W_oovo)
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max_r1 = 0d0
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do a = 1, nV
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do i = 1, nO
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max_r1 = max(dabs(r1(i,a)), max_r1)
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enddo
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enddo
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! Change the sign for consistency with the code in spin orbitals
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!$omp parallel &
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!$omp shared(nO,nV,r1) &
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!$omp private(a,i) &
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!$omp default(none)
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!$omp do
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do a = 1, nV
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do i = 1, nO
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r1(i,a) = -r1(i,a)
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enddo
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enddo
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!$omp end do
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!$omp end parallel
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end
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! H_oo
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subroutine compute_H_oo_chol(nO,nV,tau_x,H_oo)
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implicit none
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integer, intent(in) :: nO,nV
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double precision, intent(in) :: tau_x(nO, nO, nV, nV)
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double precision, intent(out) :: H_oo(nO, nO)
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integer :: a,b,i,j,u,k
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double precision, allocatable :: tau_kau(:,:,:), tmp_vov(:,:,:)
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allocate(tau_kau(cholesky_mo_num,nV,nO))
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!$omp parallel &
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!$omp default(shared) &
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!$omp private(i,u,j,k,a,b,tmp_vov)
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allocate(tmp_vov(nV,nO,nV) )
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!$omp do
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do u = 1, nO
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do b=1,nV
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do j=1,nO
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do a=1,nV
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tmp_vov(a,j,b) = tau_x(u,j,a,b)
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enddo
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enddo
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enddo
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call dgemm('N','T',cholesky_mo_num,nV,nO*nV,1.d0, &
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cc_space_v_ov_chol, cholesky_mo_num, tmp_vov, nV, &
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0.d0, tau_kau(1,1,u), cholesky_mo_num)
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enddo
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!$omp end do nowait
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deallocate(tmp_vov)
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!$omp do
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do i = 1, nO
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do u = 1, nO
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H_oo(u,i) = cc_space_f_oo(u,i)
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enddo
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enddo
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!$omp end do nowait
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!$omp barrier
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!$omp end parallel
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call dgemm('T', 'N', nO, nO, cholesky_mo_num*nV, 1.d0, &
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tau_kau, cholesky_mo_num*nV, cc_space_v_vo_chol, cholesky_mo_num*nV, &
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1.d0, H_oo, nO)
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end
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! H_vv
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subroutine compute_H_vv_chol(nO,nV,tau_x,H_vv)
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implicit none
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integer, intent(in) :: nO,nV
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double precision, intent(in) :: tau_x(nO, nO, nV, nV)
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double precision, intent(out) :: H_vv(nV, nV)
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integer :: a,b,i,j,u,k, beta
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double precision, allocatable :: tau_kia(:,:,:), tmp_oov(:,:,:)
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allocate(tau_kia(cholesky_mo_num,nO,nV))
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!$omp parallel &
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!$omp default(shared) &
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!$omp private(i,beta,j,k,a,b,tmp_oov)
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allocate(tmp_oov(nO,nO,nV) )
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!$omp do
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do a = 1, nV
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do b=1,nV
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do j=1,nO
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do i=1,nO
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tmp_oov(i,j,b) = tau_x(i,j,a,b)
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enddo
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enddo
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enddo
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call dgemm('N','T',cholesky_mo_num,nO,nO*nV,1.d0, &
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cc_space_v_ov_chol, cholesky_mo_num, tmp_oov, nO, &
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0.d0, tau_kia(1,1,a), cholesky_mo_num)
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enddo
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!$omp end do nowait
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deallocate(tmp_oov)
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!$omp do
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do beta = 1, nV
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do a = 1, nV
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H_vv(a,beta) = cc_space_f_vv(a,beta)
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enddo
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enddo
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!$omp end do nowait
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!$omp barrier
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!$omp end parallel
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call dgemm('T', 'N', nV, nV, cholesky_mo_num*nO, -1.d0, &
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tau_kia, cholesky_mo_num*nO, cc_space_v_ov_chol, cholesky_mo_num*nO, &
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1.d0, H_vv, nV)
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end
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! H_vo
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subroutine compute_H_vo_chol(nO,nV,t1,H_vo)
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implicit none
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integer, intent(in) :: nO,nV
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double precision, intent(in) :: t1(nO, nV)
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double precision, intent(out) :: H_vo(nV, nO)
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integer :: a,b,i,j,u,k
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double precision, allocatable :: tmp_k(:), tmp(:,:,:), tmp2(:,:,:)
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do i=1,nO
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do a=1,nV
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H_vo(a,i) = cc_space_f_vo(a,i)
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enddo
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enddo
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allocate(tmp_k(cholesky_mo_num))
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call dgemm('N', 'N', cholesky_mo_num, 1, nO*nV, 2.d0, &
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cc_space_v_ov_chol, cholesky_mo_num, &
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t1, nO*nV, 0.d0, tmp_k, cholesky_mo_num)
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call dgemm('T','N',nV*nO,1,cholesky_mo_num,1.d0, &
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cc_space_v_vo_chol, cholesky_mo_num, tmp_k, cholesky_mo_num, 1.d0, &
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H_vo, nV*nO)
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deallocate(tmp_k)
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allocate(tmp(cholesky_mo_num,nO,nO))
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allocate(tmp2(cholesky_mo_num,nO,nO))
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call dgemm('N','T', cholesky_mo_num*nO, nO, nV, 1.d0, &
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cc_space_v_ov_chol, cholesky_mo_num*nO, t1, nO, 0.d0, tmp, cholesky_mo_num*nO)
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do i=1,nO
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do j=1,nO
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do k=1,cholesky_mo_num
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tmp2(k,j,i) = tmp(k,i,j)
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enddo
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enddo
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enddo
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deallocate(tmp)
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call dgemm('T','N', nV, nO, cholesky_mo_num*nO, -1.d0, &
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cc_space_v_ov_chol, cholesky_mo_num*nO, tmp2, cholesky_mo_num*nO, &
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1.d0, H_vo, nV)
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end
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! R2
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subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
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implicit none
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! in
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integer, intent(in) :: nO, nV
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double precision, intent(in) :: t1(nO,nV), t2(nO,nO,nV,nV), tau(nO,nO,nV,nV)
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double precision, intent(in) :: H_oo(nO,nO), H_vv(nV,nV), H_vo(nV,nO)
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! out
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double precision, intent(out) :: r2(nO,nO,nV,nV), max_r2
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! internal
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integer :: u,v,i,j,beta,gam,a,b
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double precision :: max_r2_local
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call set_multiple_levels_omp(.False.)
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!$omp parallel &
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!$omp shared(nO,nV,r2,cc_space_v_oovv) &
|
|
!$omp private(u,v,gam,beta) &
|
|
!$omp default(none)
|
|
!$omp do
|
|
do gam = 1, nV
|
|
do beta = 1, nV
|
|
do v = 1, nO
|
|
do u = 1, nO
|
|
r2(u,v,beta,gam) = cc_space_v_oovv(u,v,beta,gam)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do
|
|
!$omp end parallel
|
|
|
|
double precision, allocatable :: A1(:,:,:,:)
|
|
allocate(A1(nO,nO,nO,nO))
|
|
call compute_A1_chol(nO,nV,t1,t2,tau,A1)
|
|
call dgemm('N','N',nO*nO,nV*nV,nO*nO, &
|
|
1d0, A1, size(A1,1) * size(A1,2), &
|
|
tau, size(tau,1) * size(tau,2), &
|
|
1d0, r2, size(r2,1) * size(r2,2))
|
|
|
|
deallocate(A1)
|
|
integer :: block_size, iblock, k
|
|
block_size = 16
|
|
double precision, dimension(:,:,:), allocatable :: B1, tmp_cc, tmpB1
|
|
double precision, dimension(:,:), allocatable :: tmp_cc2
|
|
|
|
allocate(tmp_cc(cholesky_mo_num,nV,nV))
|
|
call dgemm('N','N', cholesky_mo_num*nV, nV, nO, 1.d0, &
|
|
cc_space_v_vo_chol, cholesky_mo_num*nV, t1, nO, 0.d0, tmp_cc, cholesky_mo_num*nV)
|
|
|
|
call set_multiple_levels_omp(.False.)
|
|
|
|
!$OMP PARALLEL PRIVATE(gam, iblock, B1, tmpB1, tmp_cc2, beta, b, a)
|
|
allocate(B1(nV,nV,block_size), tmpB1(nV,block_size,nV), tmp_cc2(cholesky_mo_num,nV))
|
|
!$OMP DO
|
|
do gam = 1, nV
|
|
|
|
do a=1,nV
|
|
do k=1,cholesky_mo_num
|
|
tmp_cc2(k,a) = cc_space_v_vv_chol(k,a,gam) - tmp_cc(k,a,gam)
|
|
enddo
|
|
enddo
|
|
|
|
do iblock = 1, nV, block_size
|
|
|
|
call dgemm('T', 'N', nV*min(block_size, nV-iblock+1), nV, cholesky_mo_num, &
|
|
-1.d0, tmp_cc(1,1,iblock), cholesky_mo_num, &
|
|
cc_space_v_vv_chol(1,1,gam), cholesky_mo_num, &
|
|
0.d0, tmpB1, nV*block_size)
|
|
|
|
call dgemm('T','N', nV*min(block_size, nV-iblock+1), nV, cholesky_mo_num, &
|
|
1.d0, cc_space_v_vv_chol(1,1,iblock), cholesky_mo_num, &
|
|
tmp_cc2, cholesky_mo_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(1,1,iblock,gam), size(r2 ,1) * size(r2 ,2))
|
|
enddo
|
|
|
|
enddo
|
|
!$OMP ENDDO
|
|
|
|
deallocate(B1, tmpB1, tmp_cc2)
|
|
!$OMP END PARALLEL
|
|
|
|
deallocate(tmp_cc)
|
|
|
|
|
|
double precision, allocatable :: X_oovv(:,:,:,:)
|
|
allocate(X_oovv(nO,nO,nV,nV))
|
|
!$omp parallel &
|
|
!$omp shared(nO,nV,t2,X_oovv) &
|
|
!$omp private(u,v,gam,a) &
|
|
!$omp default(none)
|
|
!$omp do
|
|
do a = 1, nV
|
|
do gam = 1, nV
|
|
do v = 1, nO
|
|
do u = 1, nO
|
|
X_oovv(u,v,gam,a) = t2(u,v,gam,a)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do
|
|
!$omp end parallel
|
|
|
|
double precision, allocatable :: g_vir(:,:)
|
|
allocate(g_vir(nV,nV))
|
|
call compute_g_vir_chol(nO,nV,t1,t2,H_vv,g_vir)
|
|
|
|
double precision, allocatable :: Y_oovv(:,:,:,:)
|
|
allocate(Y_oovv(nO,nO,nV,nV))
|
|
|
|
call dgemm('N','N',nO*nO*nV,nV,nV, &
|
|
1d0, X_oovv, size(X_oovv,1) * size(X_oovv,2) * size(X_oovv,3), &
|
|
g_vir, size(g_vir,1), &
|
|
0d0, Y_oovv, size(Y_oovv,1) * size(Y_oovv,2) * size(Y_oovv,3))
|
|
deallocate(g_vir)
|
|
deallocate(X_oovv)
|
|
|
|
!$omp parallel &
|
|
!$omp shared(nO,nV,r2,Y_oovv) &
|
|
!$omp private(u,v,gam,beta) &
|
|
!$omp default(none)
|
|
!$omp do
|
|
do gam = 1, nV
|
|
do beta = 1, nV
|
|
do v = 1, nO
|
|
do u = 1, nO
|
|
r2(u,v,beta,gam) = r2(u,v,beta,gam) + Y_oovv(u,v,beta,gam) + Y_oovv(v,u,gam,beta)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do
|
|
!$omp end parallel
|
|
deallocate(Y_oovv)
|
|
|
|
double precision, allocatable :: g_occ(:,:)
|
|
allocate(g_occ(nO,nO))
|
|
call compute_g_occ_chol(nO,nV,t1,t2,H_oo,g_occ)
|
|
|
|
allocate(X_oovv(nO,nO,nV,nV))
|
|
call dgemm('N','N',nO,nO*nV*nV,nO, &
|
|
1d0, g_occ , size(g_occ,1), &
|
|
t2 , size(t2,1), &
|
|
0d0, X_oovv, size(X_oovv,1))
|
|
deallocate(g_occ)
|
|
|
|
!$omp parallel &
|
|
!$omp shared(nO,nV,r2,X_oovv) &
|
|
!$omp private(u,v,gam,beta) &
|
|
!$omp default(none)
|
|
!$omp do
|
|
do gam = 1, nV
|
|
do beta = 1, nV
|
|
do v = 1, nO
|
|
do u = 1, nO
|
|
r2(u,v,beta,gam) = r2(u,v,beta,gam) - X_oovv(u,v,beta,gam) - X_oovv(v,u,gam,beta)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do
|
|
!$omp end parallel
|
|
|
|
deallocate(X_oovv)
|
|
|
|
double precision, allocatable :: X_vovv(:,:,:,:)
|
|
|
|
allocate(X_vovv(nV,nO,nV,block_size))
|
|
allocate(Y_oovv(nO,nO,nV,nV))
|
|
|
|
do iblock = 1, nV, block_size
|
|
do gam = iblock, min(nV, iblock+block_size-1)
|
|
call dgemm('T','N',nV, nO*nV, cholesky_mo_num, 1.d0, &
|
|
cc_space_v_vv_chol(1,1,gam), cholesky_mo_num, cc_space_v_ov_chol, &
|
|
cholesky_mo_num, 0.d0, X_vovv(1,1,1,gam-iblock+1), nV)
|
|
|
|
enddo
|
|
call dgemm('N','N',nO,nO*nV*min(block_size, nV-iblock+1),nV, &
|
|
1d0, t1 , size(t1,1), &
|
|
X_vovv, size(X_vovv,1), &
|
|
0d0, Y_oovv(1,1,1,iblock), size(Y_oovv,1))
|
|
|
|
enddo
|
|
deallocate(X_vovv)
|
|
|
|
!$omp parallel &
|
|
!$omp shared(nO,nV,r2,Y_oovv) &
|
|
!$omp private(u,v,gam,beta) &
|
|
!$omp default(none)
|
|
!$omp do
|
|
do gam = 1, nV
|
|
do beta = 1, nV
|
|
do v = 1, nO
|
|
do u = 1, nO
|
|
r2(u,v,beta,gam) = r2(u,v,beta,gam) + Y_oovv(v,u,beta,gam) + Y_oovv(u,v,gam,beta)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do
|
|
!$omp end parallel
|
|
deallocate(Y_oovv)
|
|
|
|
double precision, allocatable :: X_ovvo(:,:,:,:)
|
|
double precision, allocatable :: tcc(:,:,:), tcc2(:,:,:)
|
|
allocate(tcc2(cholesky_mo_num,nV,nO), X_ovvo(nO,nV,nV,nO))
|
|
allocate(tcc(cholesky_mo_num,nO,nV))
|
|
|
|
call dgemm('N','T', cholesky_mo_num*nV, nO, nV, 1.d0, &
|
|
cc_space_v_vv_chol, cholesky_mo_num*nV, t1, nO, &
|
|
0.d0, tcc2, cholesky_mo_num*nV)
|
|
|
|
call dgemm('N','N', cholesky_mo_num*nO, nV, nO, 1.d0, &
|
|
cc_space_v_oo_chol, cholesky_mo_num*nO, t1, nO, &
|
|
0.d0, tcc, cholesky_mo_num*nO)
|
|
|
|
call dgemm('T','N', nO*nV, nV*nO, cholesky_mo_num, 1.d0, &
|
|
tcc, cholesky_mo_num, tcc2, cholesky_mo_num, 0.d0, &
|
|
X_ovvo, nO*nV)
|
|
|
|
deallocate(tcc, tcc2)
|
|
|
|
!$omp parallel &
|
|
!$omp shared(nO,nV,r2,X_ovvo) &
|
|
!$omp private(u,v,gam,beta) &
|
|
!$omp default(none)
|
|
!$omp do
|
|
do gam = 1, nV
|
|
do beta = 1, nV
|
|
do v = 1, nO
|
|
do u = 1, nO
|
|
r2(u,v,beta,gam) = r2(u,v,beta,gam) - X_ovvo(u,beta,gam,v)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do
|
|
!$omp do
|
|
do beta = 1, nV
|
|
do gam = 1, nV
|
|
do v = 1, nO
|
|
do u = 1, nO
|
|
r2(v,u,gam,beta) = r2(v,u,gam,beta) - X_ovvo(u,beta,gam,v)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do
|
|
!$omp end parallel
|
|
|
|
deallocate(X_ovvo)
|
|
!-----
|
|
|
|
allocate(X_oovv(nO,nO,nV,nV))
|
|
|
|
call dgemm('N','N',nO*nO*nV,nV,nO, &
|
|
1d0, cc_space_v_oovo, size(cc_space_v_oovo,1) * size(cc_space_v_oovo,2) * size(cc_space_v_oovo,3), &
|
|
t1 , size(t1,1), &
|
|
0d0, X_oovv, size(X_oovv,1) * size(X_oovv,2) * size(X_oovv,3))
|
|
|
|
!$omp parallel &
|
|
!$omp shared(nO,nV,r2,X_oovv) &
|
|
!$omp private(u,v,gam,beta) &
|
|
!$omp default(none)
|
|
!$omp do
|
|
do gam = 1, nV
|
|
do beta = 1, nV
|
|
do v = 1, nO
|
|
do u = 1, nO
|
|
r2(u,v,beta,gam) = r2(u,v,beta,gam) - X_oovv(u,v,beta,gam) - X_oovv(v,u,gam,beta)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do
|
|
!$omp end parallel
|
|
deallocate(X_oovv)
|
|
|
|
double precision, allocatable :: X_vovo(:,:,:,:), Y_oovo(:,:,:,:)
|
|
allocate(X_vovo(nV,nO,nV,nO))
|
|
|
|
!$omp parallel &
|
|
!$omp shared(nO,nV,X_vovo,cc_space_v_ovvo) &
|
|
!$omp private(a,v,gam,i) &
|
|
!$omp default(none)
|
|
do i = 1, nO
|
|
!$omp do
|
|
do gam = 1, nV
|
|
do v = 1, nO
|
|
do a = 1, nV
|
|
X_vovo(a,v,gam,i) = cc_space_v_ovvo(v,a,gam,i)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do nowait
|
|
enddo
|
|
!$omp end parallel
|
|
|
|
allocate(Y_oovo(nO,nO,nV,nO))
|
|
call dgemm('N','N',nO,nO*nV*nO,nV, &
|
|
1d0, t1, size(t1,1), &
|
|
X_vovo, size(X_vovo,1), &
|
|
0d0, Y_oovo, size(Y_oovo,1))
|
|
|
|
deallocate(X_vovo)
|
|
allocate(X_oovv(nO,nO,nV,nV))
|
|
call dgemm('N','N',nO*nO*nV, nV, nO, &
|
|
1d0, Y_oovo, size(Y_oovo,1) * size(Y_oovo,2) * size(Y_oovo,3), &
|
|
t1 , size(t1,1), &
|
|
0d0, X_oovv, size(X_oovv,1) * size(X_oovv,2) * size(X_oovv,3))
|
|
deallocate(Y_oovo)
|
|
|
|
!$omp parallel &
|
|
!$omp shared(nO,nV,r2,X_oovv) &
|
|
!$omp private(u,v,gam,beta) &
|
|
!$omp default(none)
|
|
!$omp do
|
|
do gam = 1, nV
|
|
do beta = 1, nV
|
|
do v = 1, nO
|
|
do u = 1, nO
|
|
r2(u,v,beta,gam) = r2(u,v,beta,gam) - X_oovv(u,v,gam,beta) - X_oovv(v,u,beta,gam)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do
|
|
!$omp end parallel
|
|
deallocate(X_oovv)
|
|
|
|
|
|
double precision, allocatable :: J1(:,:,:,:)
|
|
allocate(J1(nO,nV,nV,nO))
|
|
call compute_J1_chol(nO,nV,t1,t2,cc_space_v_ovvo,cc_space_v_ovoo, &
|
|
cc_space_v_vvoo,J1)
|
|
|
|
double precision, allocatable :: K1(:,:,:,:)
|
|
allocate(K1(nO,nV,nO,nV))
|
|
call compute_K1_chol(nO,nV,t1,t2,cc_space_v_ovoo,cc_space_v_vvoo, &
|
|
cc_space_v_ovov,K1)
|
|
|
|
allocate(X_ovvo(nO,nV,nV,nO))
|
|
!$omp parallel &
|
|
!$omp private(u,v,gam,beta,i,a) &
|
|
!$omp default(shared)
|
|
do i = 1, nO
|
|
!$omp do
|
|
do a = 1, nV
|
|
do beta = 1, nV
|
|
do u = 1, nO
|
|
X_ovvo(u,beta,a,i) = (J1(u,a,beta,i) - 0.5d0 * K1(u,a,i,beta))
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do nowait
|
|
enddo
|
|
!$omp end parallel
|
|
deallocate(J1)
|
|
|
|
double precision, allocatable :: Y_voov(:,:,:,:)
|
|
allocate(Y_voov(nV,nO,nO,nV))
|
|
|
|
!$omp parallel &
|
|
!$omp private(u,v,gam,beta,i,a) &
|
|
!$omp default(shared)
|
|
!$omp do
|
|
do gam = 1, nV
|
|
do v = 1, nO
|
|
do i = 1, nO
|
|
do a = 1, nV
|
|
Y_voov(a,i,v,gam) = 2d0 * t2(i,v,a,gam) - t2(i,v,gam,a)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do
|
|
!$omp end parallel
|
|
|
|
double precision, allocatable :: Z_ovov(:,:,:,:)
|
|
allocate(Z_ovov(nO,nV,nO,nV))
|
|
|
|
call dgemm('N','N', nO*nV,nO*nV,nV*nO, &
|
|
1d0, X_ovvo, size(X_ovvo,1) * size(X_ovvo,2), &
|
|
Y_voov, size(Y_voov,1) * size(Y_voov,2), &
|
|
0d0, Z_ovov, size(Z_ovov,1) * size(Z_ovov,2))
|
|
|
|
deallocate(X_ovvo,Y_voov)
|
|
|
|
!$omp parallel &
|
|
!$omp shared(nO,nV,r2,Z_ovov) &
|
|
!$omp private(u,v,gam,beta) &
|
|
!$omp default(none)
|
|
!$omp do
|
|
do gam = 1, nV
|
|
do beta = 1, nV
|
|
do v = 1, nO
|
|
do u = 1, nO
|
|
r2(u,v,beta,gam) = r2(u,v,beta,gam) + Z_ovov(u,beta,v,gam) + Z_ovov(v,gam,u,beta)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do
|
|
!$omp end parallel
|
|
|
|
deallocate(Z_ovov)
|
|
|
|
double precision, allocatable :: Y_ovov(:,:,:,:), X_ovov(:,:,:,:)
|
|
allocate(X_ovov(nO,nV,nO,nV))
|
|
allocate(Y_ovov(nO,nV,nO,nV))
|
|
|
|
!$omp parallel &
|
|
!$omp shared(nO,nV,r2,K1,X_ovov,Y_ovov,t2) &
|
|
!$omp private(u,a,i,beta,gam) &
|
|
!$omp default(none)
|
|
!$omp do
|
|
do beta = 1, nV
|
|
do u = 1, nO
|
|
do a = 1, nV
|
|
do i = 1, nO
|
|
X_ovov(i,a,u,beta) = 0.5d0 * K1(u,a,i,beta)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do nowait
|
|
|
|
!$omp do
|
|
do gam = 1, nV
|
|
do v = 1, nO
|
|
do a = 1, nV
|
|
do i = 1, nO
|
|
Y_ovov(i,a,v,gam) = t2(i,v,gam,a)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do
|
|
!$omp end parallel
|
|
|
|
allocate(Z_ovov(nO,nV,nO,nV))
|
|
call dgemm('T','N',nO*nV,nO*nV,nO*nV, &
|
|
1d0, X_ovov, size(X_ovov,1) * size(X_ovov,2), &
|
|
Y_ovov, size(Y_ovov,1) * size(Y_ovov,2), &
|
|
0d0, Z_ovov, size(Y_ovov,1) * size(Y_ovov,2))
|
|
deallocate(X_ovov, Y_ovov)
|
|
|
|
!$omp parallel &
|
|
!$omp shared(nO,nV,r2,Z_ovov) &
|
|
!$omp private(u,v,gam,beta) &
|
|
!$omp default(none)
|
|
!$omp do
|
|
do gam = 1, nV
|
|
do beta = 1, nV
|
|
do v = 1, nO
|
|
do u = 1, nO
|
|
r2(u,v,beta,gam) = r2(u,v,beta,gam) - Z_ovov(u,beta,v,gam) - Z_ovov(v,gam,u,beta)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do
|
|
!$omp end parallel
|
|
deallocate(Z_ovov)
|
|
|
|
allocate(X_ovov(nO,nV,nO,nV),Y_ovov(nO,nV,nO,nV))
|
|
!$omp parallel &
|
|
!$omp shared(nO,nV,K1,X_ovov,Y_ovov,t2) &
|
|
!$omp private(u,v,gam,beta,i,a) &
|
|
!$omp default(none)
|
|
!$omp do
|
|
do a = 1, nV
|
|
do i = 1, nO
|
|
do gam = 1, nV
|
|
do u = 1, nO
|
|
X_ovov(u,gam,i,a) = K1(u,a,i,gam)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do nowait
|
|
|
|
!$omp do
|
|
do beta = 1, nV
|
|
do v = 1, nO
|
|
do a = 1, nV
|
|
do i = 1, nO
|
|
Y_ovov(i,a,v,beta) = t2(i,v,beta,a)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do
|
|
!$omp end parallel
|
|
|
|
deallocate(K1)
|
|
|
|
allocate(Z_ovov(nO,nV,nO,nV))
|
|
call dgemm('N','N',nO*nV,nO*nV,nO*nV, &
|
|
1d0, X_ovov, size(X_ovov,1) * size(X_ovov,2), &
|
|
Y_ovov, size(Y_ovov,1) * size(Y_ovov,2), &
|
|
0d0, Z_ovov, size(Y_ovov,1) * size(Y_ovov,2))
|
|
|
|
deallocate(X_ovov,Y_ovov)
|
|
|
|
!$omp parallel &
|
|
!$omp shared(nO,nV,r2,Z_ovov) &
|
|
!$omp private(u,v,gam,beta) &
|
|
!$omp default(none)
|
|
!$omp do
|
|
do gam = 1, nV
|
|
do beta = 1, nV
|
|
do v = 1, nO
|
|
do u = 1, nO
|
|
r2(u,v,beta,gam) = r2(u,v,beta,gam) - Z_ovov(u,gam,v,beta) - Z_ovov(v,beta,u,gam)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do
|
|
!$omp end parallel
|
|
|
|
deallocate(Z_ovov)
|
|
|
|
! Change the sign for consistency with the code in spin orbitals
|
|
|
|
max_r2 = 0d0
|
|
!$omp parallel &
|
|
!$omp shared(nO,nV,r2,max_r2) &
|
|
!$omp private(i,j,a,b,max_r2_local) &
|
|
!$omp default(none)
|
|
max_r2_local = 0.d0
|
|
!$omp do
|
|
do b = 1, nV
|
|
do a = 1, nV
|
|
do j = 1, nO
|
|
do i = 1, nO
|
|
r2(i,j,a,b) = -r2(i,j,a,b)
|
|
max_r2_local = max(r2(i,j,a,b), max_r2_local)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do nowait
|
|
!$omp critical
|
|
max_r2 = max(max_r2, max_r2_local)
|
|
!$omp end critical
|
|
!$omp end parallel
|
|
|
|
end
|
|
|
|
! A1
|
|
|
|
subroutine compute_A1_chol(nO,nV,t1,t2,tau,A1)
|
|
|
|
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) :: tau(nO, nO, nV, nV)
|
|
double precision, intent(out) :: A1(nO, nO, nO, nO)
|
|
|
|
integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u,v, beta
|
|
|
|
double precision, allocatable :: Y_oooo(:,:,:,:)
|
|
allocate(Y_oooo(nO,nO,nO,nO))
|
|
|
|
! A1(u,v,i,j) = cc_space_v_oooo(u,v,i,j)
|
|
! A1(u,v,i,j) += cc_space_v_ovoo(u,a,i,j) * t1(v,a) &
|
|
|
|
call dgemm('N','N', nO, nO*nO*nO, nV, &
|
|
1d0, t1 , size(t1,1), &
|
|
cc_space_v_vooo, size(cc_space_v_vooo,1), &
|
|
0d0, Y_oooo, size(Y_oooo,1))
|
|
|
|
!$omp parallel &
|
|
!$omp private(u,v,i,j) &
|
|
!$omp default(shared)
|
|
!$omp do collapse(2)
|
|
do j = 1, nO
|
|
do i = 1, nO
|
|
do v = 1, nO
|
|
do u = 1, nO
|
|
A1(u,v,i,j) = cc_space_v_oooo(u,v,i,j) + Y_oooo(v,u,j,i) + Y_oooo(u,v,i,j)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do
|
|
!$omp end parallel
|
|
|
|
deallocate(Y_oooo)
|
|
|
|
! A1(u,v,i,j) += cc_space_v_vvoo(a,b,i,j) * tau(u,v,a,b)
|
|
call dgemm('N','N', nO*nO, nO*nO, nV*nV, &
|
|
1d0, tau , size(tau,1) * size(tau,2), &
|
|
cc_space_v_vvoo, size(cc_space_v_vvoo,1) * size(cc_space_v_vvoo,2), &
|
|
1d0, A1 , size(A1,1) * size(A1,2))
|
|
|
|
end
|
|
|
|
! g_occ
|
|
|
|
subroutine compute_g_occ_chol(nO,nV,t1,t2,H_oo,g_occ)
|
|
|
|
implicit none
|
|
|
|
integer, intent(in) :: nO,nV
|
|
double precision, intent(in) :: t1(nO, nV), H_oo(nO, nO)
|
|
double precision, intent(in) :: t2(nO, nO, nV, nV)
|
|
double precision, intent(out) :: g_occ(nO, nO)
|
|
|
|
g_occ = H_oo
|
|
|
|
call dgemm('N','N',nO,nO,nV, &
|
|
1d0, t1, size(t1,1), &
|
|
cc_space_f_vo, size(cc_space_f_vo,1), &
|
|
1d0, g_occ, size(g_occ,1))
|
|
|
|
double precision, allocatable :: X(:)
|
|
allocate(X(cholesky_mo_num))
|
|
call dgemv('N',cholesky_mo_num,nO*nV,2.d0, &
|
|
cc_space_v_ov_chol, cholesky_mo_num, &
|
|
t1, 1, 0.d0, X, 1)
|
|
|
|
call dgemv('T',cholesky_mo_num,nO*nO,1.d0, &
|
|
cc_space_v_oo_chol, cholesky_mo_num, &
|
|
X, 1, 1.d0, g_occ, 1)
|
|
deallocate(X)
|
|
|
|
call dgemv('T',nO*nV,nO*nO,-1.d0, &
|
|
cc_space_v_ovoo, nO*nV, &
|
|
t1, 1, 1.d0, g_occ, 1)
|
|
|
|
end
|
|
|
|
! g_vir
|
|
|
|
subroutine compute_g_vir_chol(nO,nV,t1,t2,H_vv,g_vir)
|
|
|
|
implicit none
|
|
|
|
integer, intent(in) :: nO,nV
|
|
double precision, intent(in) :: t1(nO, nV), H_vv(nV, nV)
|
|
double precision, intent(in) :: t2(nO, nO, nV, nV)
|
|
double precision, intent(out) :: g_vir(nV, nV)
|
|
|
|
integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u,v, beta, gam
|
|
|
|
call dgemm('N','N',nV,nV,nO, &
|
|
-1d0, cc_space_f_vo , size(cc_space_f_vo,1), &
|
|
t1 , size(t1,1), &
|
|
0d0, g_vir, size(g_vir,1))
|
|
|
|
double precision, allocatable :: tmp_k(:), tmp_vo(:,:,:), tmp_vo2(:,:,:)
|
|
allocate(tmp_k(cholesky_mo_num))
|
|
call dgemm('N','N', cholesky_mo_num, 1, nO*nV, 1.d0, &
|
|
cc_space_v_ov_chol, cholesky_mo_num, t1, nO*nV, 0.d0, tmp_k, cholesky_mo_num)
|
|
|
|
call dgemm('T','N', nV*nV, 1, cholesky_mo_num, 2.d0, &
|
|
cc_space_v_vv_chol, cholesky_mo_num, tmp_k, cholesky_mo_num, 1.d0, &
|
|
g_vir, nV*nV)
|
|
deallocate(tmp_k)
|
|
|
|
allocate(tmp_vo(cholesky_mo_num,nV,nO))
|
|
call dgemm('N','T',cholesky_mo_num*nV, nO, nV, 1.d0, &
|
|
cc_space_v_vv_chol, cholesky_mo_num*nV, t1, nO, 0.d0, tmp_vo, cholesky_mo_num*nV)
|
|
|
|
allocate(tmp_vo2(cholesky_mo_num,nO,nV))
|
|
do beta=1,nV
|
|
do i=1,nO
|
|
do k=1,cholesky_mo_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
|
|
|
|
call dgemm('T','N', nV, nV, nO*cholesky_mo_num, 1.d0, &
|
|
cc_space_v_ov_chol, cholesky_mo_num*nO, &
|
|
tmp_vo2, cholesky_mo_num*nO, 1.d0, g_vir, nV)
|
|
|
|
end
|
|
|
|
! 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_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
|
|
|
|
double precision, allocatable :: X_ovoo(:,:,:,:), Y_ovov(:,:,:,:)
|
|
allocate(X_ovoo(nO,nV,nO,nO),Y_ovov(nO,nV,nO,nV))
|
|
|
|
!$omp parallel &
|
|
!$omp shared(nO,nV,J1,v_ovvo,v_ovoo,X_ovoo) &
|
|
!$omp private(i,j,a,u,beta) &
|
|
!$omp default(none)
|
|
do i = 1, nO
|
|
!$omp do
|
|
do beta = 1, nV
|
|
do a = 1, nV
|
|
do u = 1, nO
|
|
J1(u,a,beta,i) = v_ovvo(u,a,beta,i)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do nowait
|
|
enddo
|
|
|
|
!$omp do collapse(2)
|
|
do j = 1, nO
|
|
do i = 1, nO
|
|
do a = 1, nV
|
|
do u = 1, nO
|
|
X_ovoo(u,a,i,j) = v_ovoo(u,a,j,i)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do
|
|
!$omp end parallel
|
|
|
|
call dgemm('N','N',nO*nV*nO,nV,nO, &
|
|
-1d0, X_ovoo, size(X_ovoo,1) * size(X_ovoo,2) * size(X_ovoo,3), &
|
|
t1 , size(t1,1), &
|
|
0d0, Y_ovov, size(Y_ovov,1) * size(Y_ovov,2) * size(Y_ovov,3))
|
|
|
|
!$omp parallel &
|
|
!$omp shared(nO,nV,J1,Y_ovov) &
|
|
!$omp private(i,beta,a,u) &
|
|
!$omp default(none)
|
|
do i = 1, nO
|
|
!$omp do
|
|
do beta = 1, nV
|
|
do a = 1, nV
|
|
do u = 1, nO
|
|
J1(u,a,beta,i) = J1(u,a,beta,i) + Y_ovov(u,a,i,beta)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do nowait
|
|
enddo
|
|
!$omp end parallel
|
|
deallocate(X_ovoo)
|
|
|
|
double precision, allocatable :: tmp_cc(:,:,:), J1_tmp(:,:,:,:)
|
|
allocate(tmp_cc(cholesky_mo_num,nV,nO), J1_tmp(nV,nO,nV,nO))
|
|
|
|
call dgemm('N','T', cholesky_mo_num*nV, nO, nV, 1.d0, &
|
|
cc_space_v_vv_chol, cholesky_mo_num*nV, &
|
|
t1, nO, &
|
|
0.d0, tmp_cc, cholesky_mo_num*nV)
|
|
|
|
call dgemm('T','N', nV*nO, nV*nO, cholesky_mo_num, 1.d0, &
|
|
tmp_cc, cholesky_mo_num, cc_space_v_vo_chol, cholesky_mo_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(:,:,:,:)
|
|
allocate(X_voov(nV,nO,nO,nV), Z_ovvo(nO,nV,nV,nO))
|
|
!$omp parallel &
|
|
!$omp shared(nO,nV,t2,t1,Y_ovov,X_voov,v_vvoo) &
|
|
!$omp private(i,beta,a,u,b,j) &
|
|
!$omp default(none)
|
|
!$omp do
|
|
do b = 1, nV
|
|
do j = 1, nO
|
|
do beta = 1, nV
|
|
do u = 1, nO
|
|
Y_ovov(u,beta,j,b) = 0.5d0 * t2(u,j,b,beta) + t1(u,b) * t1(j,beta)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do nowait
|
|
|
|
!$omp do
|
|
do b = 1, nV
|
|
do j = 1, nO
|
|
do i = 1, nO
|
|
do a = 1, nV
|
|
X_voov(a,i,j,b) = v_vvoo(a,b,i,j)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do
|
|
!$omp end parallel
|
|
|
|
call dgemm('N','T',nO*nV,nV*nO,nO*nV, &
|
|
-1d0, Y_ovov, size(Y_ovov,1) * size(Y_ovov,2), &
|
|
X_voov, size(X_voov,1) * size(X_voov,2), &
|
|
0d0, Z_ovvo, size(Z_ovvo,1) * size(Z_ovvo,2))
|
|
deallocate(X_voov)
|
|
|
|
double precision, allocatable :: X_ovvo(:,:,:,:), Y_vovo(:,:,:,:)
|
|
allocate(X_ovvo(nO,nV,nV,nO),Y_vovo(nV,nO,nV,nO))
|
|
!$omp parallel &
|
|
!$omp shared(nO,nV,J1,Z_ovvo,t2,Y_vovo,v_vvoo,X_ovvo) &
|
|
!$omp private(i,beta,a,u,j,b) &
|
|
!$omp default(none)
|
|
do i = 1, nO
|
|
!$omp do
|
|
do beta = 1, nV
|
|
do a = 1, nV
|
|
do u = 1, nO
|
|
J1(u,a,beta,i) = J1(u,a,beta,i) + Z_ovvo(u,beta,a,i)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do nowait
|
|
enddo
|
|
|
|
!+ 0.5d0 * (2d0 * cc_space_v_vvoo(a,b,i,j) - cc_space_v_vvoo(b,a,i,j)) * t2(u,j,beta,b)
|
|
do j = 1, nO
|
|
!$omp do
|
|
do b = 1, nV
|
|
do i = 1, nO
|
|
do a = 1, nV
|
|
Y_vovo(a,i,b,j) = 0.5d0 * (2d0 * v_vvoo(a,b,i,j) - v_vvoo(b,a,i,j))
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do nowait
|
|
enddo
|
|
|
|
do j = 1, nO
|
|
!$omp do
|
|
do b = 1, nV
|
|
do beta = 1, nV
|
|
do u = 1, nO
|
|
X_ovvo(u,beta,b,j) = t2(u,j,beta,b)
|
|
enddo
|
|
enddo
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enddo
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!$omp end do nowait
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enddo
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!$omp end parallel
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call dgemm('N','T',nO*nV,nV*nO,nV*nO, &
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1d0, X_ovvo, size(X_ovvo,1) * size(X_ovvo,2), &
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Y_vovo, size(Y_vovo,1) * size(Y_vovo,2), &
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0d0, Z_ovvo, size(Z_ovvo,1) * size(Z_ovvo,2))
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!$omp parallel &
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!$omp shared(nO,nV,J1,Z_ovvo) &
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!$omp private(i,beta,a,u) &
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!$omp default(none)
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do i = 1, nO
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!$omp do
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do beta = 1, nV
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do a = 1, nV
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do u = 1, nO
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J1(u,a,beta,i) = J1(u,a,beta,i) + Z_ovvo(u,beta,a,i)
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enddo
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enddo
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enddo
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!$omp end do nowait
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enddo
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|
!$omp end parallel
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|
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deallocate(X_ovvo,Z_ovvo,Y_ovov)
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|
end
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! K1
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subroutine compute_K1_chol(nO,nV,t1,t2,v_ovoo,v_vvoo,v_ovov,K1)
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implicit none
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integer, intent(in) :: nO,nV
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double precision, intent(in) :: t1(nO, nV)
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double precision, intent(in) :: t2(nO, nO, nV, nV)
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double precision, intent(in) :: v_vvoo(nV,nV,nO,nO), v_ovov(nO,nV,nO,nV)
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double precision, intent(in) :: v_ovoo(nO,nV,nO,nO)
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double precision, intent(out) :: K1(nO, nV, nO, nV)
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double precision, allocatable :: X(:,:,:,:), Y(:,:,:,:), Z(:,:,:,:)
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integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u,v, beta, gam
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allocate(X(nV,nO,nV,nO),Y(nO,nV,nV,nO),Z(nO,nV,nV,nO))
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|
|
|
!$omp parallel &
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|
!$omp shared(nO,nV,K1,X,Y,v_vvoo,v_ovov,t1,t2) &
|
|
!$omp private(i,beta,a,u,j,b) &
|
|
!$omp default(none)
|
|
!$omp do
|
|
do beta = 1, nV
|
|
do i = 1, nO
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|
do a = 1, nV
|
|
do u = 1, nO
|
|
K1(u,a,i,beta) = v_ovov(u,a,i,beta)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do nowait
|
|
|
|
do i = 1, nO
|
|
!$omp do
|
|
do a = 1, nV
|
|
do j = 1, nO
|
|
do b = 1, nV
|
|
X(b,j,a,i) = - v_vvoo(b,a,i,j)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do nowait
|
|
enddo
|
|
|
|
do j = 1, nO
|
|
!$omp do
|
|
do b = 1, nV
|
|
do beta = 1, nV
|
|
do u = 1, nO
|
|
Y(u,beta,b,j) = 0.5d0 * t2(u,j,b,beta) + t1(u,b) * t1(j,beta)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do
|
|
enddo
|
|
!$omp end parallel
|
|
|
|
call dgemm('N','N',nO*nV*nO,nV,nO, &
|
|
-1d0, v_ovoo, size(v_ovoo,1) * size(v_ovoo,2) * size(v_ovoo,3), &
|
|
t1 , size(t1,1), &
|
|
1d0, K1 , size(K1,1) * size(K1,2) * size(K1,3))
|
|
|
|
double precision, allocatable :: K1tmp(:,:,:,:), t1v(:,:,:)
|
|
allocate(K1tmp(nO,nO,nV,nV), t1v(cholesky_mo_num,nO,nO))
|
|
|
|
call dgemm('N','T', cholesky_mo_num*nO, nO, nV, 1.d0, &
|
|
cc_space_v_ov_chol, cholesky_mo_num*nO, t1, nO, 0.d0, &
|
|
t1v, cholesky_mo_num*nO)
|
|
|
|
call dgemm('T','N', nO*nO, nV*nV, cholesky_mo_num, 1.d0, &
|
|
t1v, cholesky_mo_num, cc_space_v_vv_chol, cholesky_mo_num, 0.d0, &
|
|
K1tmp, nO*nO)
|
|
|
|
deallocate(t1v)
|
|
! Y(u,beta,b,j) * X(b,j,a,i) = Z(u,beta,a,i)
|
|
call dgemm('N','N',nV*nO,nO*nV,nV*nO, &
|
|
1d0, Y, size(Y,1) * size(Y,2), &
|
|
X, size(X,1) * size(X,2), &
|
|
0d0, Z, size(Z,1) * size(Z,2))
|
|
|
|
!$omp parallel &
|
|
!$omp shared(nO,nV,K1,Z,K1tmp) &
|
|
!$omp private(i,beta,a,u) &
|
|
!$omp default(none)
|
|
!$omp do
|
|
do beta = 1, nV
|
|
do i = 1, nO
|
|
do a = 1, nV
|
|
do u = 1, nO
|
|
K1(u,a,i,beta) = K1(u,a,i,beta) + K1tmp(u,i,a,beta) + Z(u,beta,a,i)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$omp end do
|
|
!$omp end parallel
|
|
|
|
deallocate(K1tmp,X,Y,Z)
|
|
|
|
end
|