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H_ finished in CCSD

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This commit is contained in:
Anthony Scemama 2024-07-01 19:00:27 +02:00
parent d3c1994c64
commit 44a7729f65
2 changed files with 200 additions and 390 deletions
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108
src/ccsd/ccsd_space_orb_sub.irp.f
View File

@ -181,11 +181,9 @@ subroutine run_ccsd_space_orb
! Residue
if (do_mo_cholesky) then
call compute_H_oo_chol(nO,nV,tau_x,d_cc_space_f_oo, &
d_cc_space_v_ov_chol,d_cc_space_v_vo_chol,H_oo)
call compute_H_vv_chol(nO,nV,tau_x,d_cc_space_f_vv, &
d_cc_space_v_ov_chol,H_vv)
call compute_H_vo_chol(nO,nV,t1%f,H_vo%f)
call compute_H_oo_chol(nO,nV,tau_x,d_cc_space_f_oo, d_cc_space_v_ov_chol,d_cc_space_v_vo_chol,H_oo)
call compute_H_vv_chol(nO,nV,tau_x,d_cc_space_f_vv, d_cc_space_v_ov_chol,H_vv)
call compute_H_vo_chol(nO,nV,t1,d_cc_space_f_vo, d_cc_space_v_ov_chol,d_cc_space_v_vo_chol, H_vo)
call compute_r1_space_chol(nO,nV,t1%f,t2%f,tau%f,H_oo%F,H_vv%F,H_vo%F,r1%f,max_r1)
call compute_r2_space_chol(nO,nV,t1%f,t2%f,tau%f,H_oo%F,H_vv%F,H_vo%F,r2%f,max_r2)
@ -316,51 +314,20 @@ subroutine ccsd_energy_space_x(nO,nV,d_cc_space_v_oovv,d_cc_space_f_vo,tau_x,t1,
integer :: i,j,a,b
double precision :: e
! energy = 0d0
! !$omp parallel &
! !$omp shared(nO,nV,energy,tau_x,t1,&
! !$omp d_cc_space_f_vo,d_cc_space_v_oovv) &
! !$omp private(i,j,a,b,e) &
! !$omp default(none)
! e = 0d0
! !$omp do
! do a = 1, nV
! do i = 1, nO
! e = e + 2d0 * d_cc_space_f_vo%f(a,i) * t1%f(i,a)
! enddo
! enddo
! !$omp end do nowait
! !$omp do
! do b = 1, nV
! do a = 1, nV
! do j = 1, nO
! do i = 1, nO
! e = e + tau_x%f(i,j,a,b) * d_cc_space_v_oovv%f(i,j,a,b)
! enddo
! enddo
! enddo
! enddo
! !$omp end do nowait
! !$omp critical
! energy = energy + e
! !$omp end critical
! !$omp end parallel
type(gpu_stream) :: s1, s2
call gpu_stream_create(s1)
call gpu_stream_create(s2)
call gpu_set_stream(blas_handle,s1)
call gpu_ddot(blas_handle, nO*nV, d_cc_space_f_vo, 1, t1, 1, e)
type(gpu_stream) :: s1, s2
call gpu_stream_create(s1)
call gpu_stream_create(s2)
call gpu_set_stream(blas_handle,s2)
call gpu_ddot_64(blas_handle, nO*nO*nV*nV*1_8, tau_x, 1_8, d_cc_space_v_oovv, 1_8, energy)
call gpu_set_stream(blas_handle,gpu_default_stream)
call gpu_set_stream(blas_handle,s1)
call gpu_ddot(blas_handle, nO*nV, d_cc_space_f_vo, 1, t1, 1, e)
call gpu_set_stream(blas_handle,s2)
call gpu_ddot_64(blas_handle, nO*nO*nV*nV*1_8, tau_x, 1_8, d_cc_space_v_oovv, 1_8, energy)
call gpu_synchronize()
call gpu_set_stream(blas_handle,gpu_default_stream)
call gpu_stream_destroy(s1)
call gpu_stream_destroy(s2)
call gpu_synchronize()
call gpu_stream_destroy(s1)
call gpu_stream_destroy(s2)
energy = energy + 2.d0*e
@ -384,27 +351,9 @@ subroutine update_tau_space(nO,nV,h_t1,t1,t2,tau)
! internal
integer :: i,j,a,b
! !$OMP PARALLEL &
! !$OMP SHARED(nO,nV,tau,t2,t1,h_t1) &
! !$OMP PRIVATE(i,j,a,b) &
! !$OMP DEFAULT(NONE)
! !$OMP DO
! do b = 1, nV
! do a = 1, nV
! do j = 1, nO
! do i = 1, nO
! tau%f(i,j,a,b) = t2%f(i,j,a,b) + t1%f(i,a) * h_t1(j,b)
! enddo
! enddo
! enddo
! enddo
! !$OMP END DO
! !$OMP END PARALLEL
type(gpu_stream) :: stream(nV)
!$OMP PARALLEL if (gpu_num == 0) &
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,tau,t2,t1,h_t1,stream,blas_handle) &
!$OMP PRIVATE(i,j,a,b) &
!$OMP DEFAULT(NONE)
@ -422,6 +371,8 @@ subroutine update_tau_space(nO,nV,h_t1,t1,t2,tau)
!$OMP END DO
!$OMP END PARALLEL
call gpu_synchronize()
do b=1,nV
call gpu_stream_destroy(stream(b))
enddo
@ -444,32 +395,15 @@ subroutine update_tau_x_space(nO,nV,tau,tau_x)
! internal
integer :: i,j,a,b
! !$OMP PARALLEL &
! !$OMP SHARED(nO,nV,tau,tau_x) &
! !$OMP PRIVATE(i,j,a,b) &
! !$OMP DEFAULT(NONE)
! !$OMP DO
! do b = 1, nV
! do a = 1, nV
! do j = 1, nO
! do i = 1, nO
! tau_x%f(i,j,a,b) = 2.d0*tau%f(i,j,a,b) - tau%f(i,j,b,a)
! enddo
! enddo
! enddo
! enddo
! !$OMP END DO
! !$OMP END PARALLEL
type(gpu_stream) :: stream(nV)
do a=1,nV
call gpu_stream_create(stream(a))
enddo
!$OMP PARALLEL if (gpu_num == 0) &
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,tau,tau_x,stream,blas_handle) &
!$OMP PRIVATE(i,j,a,b) &
!$OMP PRIVATE(a,b) &
!$OMP DEFAULT(NONE)
!$OMP DO
do b=1,nV
@ -484,10 +418,12 @@ subroutine update_tau_x_space(nO,nV,tau,tau_x)
!$OMP END DO
!$OMP END PARALLEL
call gpu_set_stream(blas_handle,gpu_default_stream)
call gpu_synchronize()
do b=1,nV
call gpu_stream_destroy(stream(b))
enddo
call gpu_set_stream(blas_handle,gpu_default_stream)
end

482
src/ccsd/ccsd_space_orb_sub_chol.irp.f
View File

@ -1,81 +1,200 @@
subroutine ccsd_energy_space_chol(nO,nV,tau,t1,energy)
! H_oo
subroutine compute_H_oo_chol(nO,nV,tau_x,d_cc_space_f_oo, &
d_cc_space_v_ov_chol,d_cc_space_v_vo_chol,H_oo)
use gpu
implicit none
integer, intent(in) :: nO, nV
double precision, intent(in) :: tau(nO,nO,nV,nV)
double precision, intent(in) :: t1(nO,nV)
double precision, intent(out) :: energy
integer, intent(in) :: nO,nV
type(gpu_double2), intent(in) :: d_cc_space_f_oo
type(gpu_double3), intent(in) :: d_cc_space_v_ov_chol, d_cc_space_v_vo_chol
type(gpu_double4), intent(in) :: tau_x
type(gpu_double2), intent(out) :: H_oo
! internal
integer :: i,j,a,b
double precision :: e
integer :: a,b,i,j,u,k
energy = 0d0
!$omp parallel &
!$omp shared(nO,nV,energy,tau,t1,&
!$omp cc_space_f_vo,cc_space_w_oovv) &
!$omp private(i,j,a,b,e) &
!$omp default(none)
e = 0d0
!$omp do
do a = 1, nV
do i = 1, nO
e = e + 2d0 * cc_space_f_vo(a,i) * t1(i,a)
enddo
enddo
!$omp end do nowait
!$omp do
do b = 1, nV
do a = 1, nV
do j = 1, nO
do i = 1, nO
e = e + tau(i,j,a,b) * cc_space_w_oovv(i,j,a,b)
enddo
enddo
enddo
enddo
!$omp end do nowait
!$omp critical
energy = energy + e
!$omp end critical
!$omp end parallel
type(gpu_double3) :: tau_kau, tmp_vov, tmp_ovv
end
call gpu_allocate(tau_kau, cholesky_mo_num, nV, nO)
! Tau
type(gpu_blas) :: blas
subroutine update_tau_space_chol(nO,nV,t1,t2,tau)
implicit none
!$OMP PARALLEL &
!$OMP DEFAULT(SHARED) &
!$OMP PRIVATE(blas,u,b,tmp_vov,tmp_ovv)
! in
integer, intent(in) :: nO, nV
double precision, intent(in) :: t1(nO,nV), t2(nO,nO,nV,nV)
!$OMP SINGLE
!$OMP TASK
call gpu_copy(d_cc_space_f_oo, H_oo)
!$OMP END TASK
!$OMP END SINGLE
! out
double precision, intent(out) :: tau(nO,nO,nV,nV)
call gpu_allocate(tmp_ovv, nO, nV, nV)
call gpu_allocate(tmp_vov, nV, nO, nV)
! internal
integer :: i,j,a,b
call gpu_blas_create(blas)
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,tau,t2,t1) &
!$OMP PRIVATE(i,j,a,b) &
!$OMP DEFAULT(NONE)
!$OMP DO
do b = 1, nV
do a = 1, nV
do j = 1, nO
do i = 1, nO
tau(i,j,a,b) = t2(i,j,a,b) + t1(i,a) * t1(j,b)
enddo
enddo
do u=1,nO
call gpu_dgeam_f(blas, 'N', 'N', 1, nO*nV*nV, 1.d0, &
tau_x%f(u,1,1,1), nO, 0.d0, tau_x%f, nO, tmp_ovv%f, 1)
do b=1,nV
call gpu_dgeam_f(blas, 'T', 'T', nV, nO, 1.d0, &
tmp_ovv%f(1,1,b), nO, 0.d0, &
tmp_ovv%f(1,1,b), nO, tmp_vov%f(1,1,b), nV)
enddo
call gpu_dgemm_f(blas, 'N','T',cholesky_mo_num,nV,nO*nV,1.d0, &
d_cc_space_v_ov_chol%f, cholesky_mo_num, tmp_vov%f, nV, &
0.d0, tau_kau%f(1,1,u), cholesky_mo_num)
enddo
!$OMP END DO
call gpu_blas_destroy(blas)
call gpu_deallocate(tmp_vov)
call gpu_deallocate(tmp_ovv)
!$OMP TASKWAIT
!$OMP END PARALLEL
call gpu_dgemm(blas_handle, 'T', 'N', nO, nO, cholesky_mo_num*nV, 1.d0, &
tau_kau, cholesky_mo_num*nV, d_cc_space_v_vo_chol, cholesky_mo_num*nV, &
1.d0, H_oo, nO)
call gpu_synchronize()
call gpu_deallocate(tau_kau)
end
! H_vv
subroutine compute_H_vv_chol(nO,nV,tau_x,d_cc_space_f_vv, &
d_cc_space_v_ov_chol,H_vv)
use gpu
implicit none
integer, intent(in) :: nO,nV
type(gpu_double2), intent(in) :: d_cc_space_f_vv
type(gpu_double3), intent(in) :: d_cc_space_v_ov_chol
type(gpu_double4), intent(in) :: tau_x
type(gpu_double2), intent(out) :: H_vv
integer :: a,b,i,j,u,k, beta
type(gpu_double3) :: tau_kia, tmp_oov
call gpu_allocate(tau_kia, cholesky_mo_num, nO, nV)
type(gpu_blas) :: blas
!$OMP PARALLEL &
!$OMP DEFAULT(SHARED) &
!$OMP PRIVATE(a,b,tmp_oov,blas)
!$OMP SINGLE
!$OMP TASK
call gpu_copy(d_cc_space_f_vv, H_vv)
!$OMP END TASK
!$OMP END SINGLE
call gpu_blas_create(blas)
call gpu_allocate(tmp_oov, nO, nO, nV)
!$OMP DO
do a = 1, nV
do b=1,nV
call gpu_dgeam_f(blas, 'N', 'N', nO, nO, 1.d0, &
tau_x%f(1,1,a,b), nO, 0.d0, &
tau_x%f(1,1,a,b), nO, tmp_oov%f(1,1,b), nO)
enddo
call gpu_dgemm_f(blas, 'N','T',cholesky_mo_num,nO,nO*nV,1.d0, &
d_cc_space_v_ov_chol%f, cholesky_mo_num, tmp_oov%f, nO, &
0.d0, tau_kia%f(1,1,a), cholesky_mo_num)
enddo
!$OMP END DO
call gpu_blas_destroy(blas)
call gpu_deallocate(tmp_oov)
!$OMP TASKWAIT
!$OMP END PARALLEL
call gpu_dgemm(blas_handle,'T', 'N', nV, nV, cholesky_mo_num*nO, -1.d0, &
tau_kia, cholesky_mo_num*nO, d_cc_space_v_ov_chol, cholesky_mo_num*nO, &
1.d0, H_vv, nV)
call gpu_synchronize()
call gpu_deallocate(tau_kia)
end
! H_vo
subroutine compute_H_vo_chol(nO,nV,t1,d_cc_space_f_vo, &
d_cc_space_v_ov_chol,d_cc_space_v_vo_chol, H_vo)
use gpu
implicit none
integer, intent(in) :: nO,nV
type(gpu_double2), intent(in) :: t1, d_cc_space_f_vo
type(gpu_double3), intent(in) :: d_cc_space_v_ov_chol, d_cc_space_v_vo_chol
type(gpu_double2), intent(out) :: H_vo
integer :: a,b,i,j,u,k
type(gpu_double1) :: tmp_k
type(gpu_double3) :: tmp, tmp2
call gpu_copy(d_cc_space_f_vo, H_vo)
call gpu_allocate(tmp_k, cholesky_mo_num)
call gpu_dgemm(blas_handle, 'N', 'N', cholesky_mo_num, 1, nO*nV, 2.d0, &
d_cc_space_v_ov_chol, cholesky_mo_num, &
t1, nO*nV, 0.d0, tmp_k, cholesky_mo_num)
call gpu_dgemm(blas_handle, 'T','N',nV*nO,1,cholesky_mo_num,1.d0, &
d_cc_space_v_vo_chol, cholesky_mo_num, tmp_k, cholesky_mo_num, 1.d0, &
H_vo, nV*nO)
call gpu_deallocate(tmp_k)
call gpu_allocate(tmp, cholesky_mo_num, nO, nO)
call gpu_dgemm(blas_handle, 'N','T', cholesky_mo_num*nO, nO, nV, 1.d0, &
d_cc_space_v_ov_chol, cholesky_mo_num*nO, t1, nO, 0.d0, tmp, cholesky_mo_num*nO)
call gpu_allocate(tmp2, cholesky_mo_num, nO, nO)
type(gpu_stream) :: stream(nO)
do i=1,nO
call gpu_stream_create(stream(i))
enddo
!$OMP PARALLEL DO COLLAPSE(2) PRIVATE(i,j)
do i=1,nO
do j=1,nO
call gpu_set_stream(blas_handle,stream(j))
call gpu_dgeam_f(blas_handle, 'N', 'N', cholesky_mo_num, 1, 1.d0, &
tmp%f(1,i,j), cholesky_mo_num, 0.d0, &
tmp%f(1,i,j), cholesky_mo_num, tmp2%f(1,j,i), cholesky_mo_num)
enddo
enddo
!$OMP END PARALLEL DO
call gpu_set_stream(blas_handle,gpu_default_stream)
call gpu_synchronize()
do i=1,nO
call gpu_stream_destroy(stream(i))
enddo
call gpu_deallocate(tmp)
call gpu_dgemm(blas_handle, 'T','N', nV, nO, cholesky_mo_num*nO, -1.d0, &
d_cc_space_v_ov_chol, cholesky_mo_num*nO, tmp2, cholesky_mo_num*nO, &
1.d0, H_vo, nV)
call gpu_synchronize()
call gpu_deallocate(tmp2)
end
! R1
@ -291,251 +410,6 @@ subroutine compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
end
! H_oo
subroutine compute_H_oo_chol(nO,nV,tau_x,d_cc_space_f_oo, &
d_cc_space_v_ov_chol,d_cc_space_v_vo_chol,H_oo)
use gpu
implicit none
integer, intent(in) :: nO,nV
type(gpu_double2), intent(in) :: d_cc_space_f_oo
type(gpu_double3), intent(in) :: d_cc_space_v_ov_chol, d_cc_space_v_vo_chol
type(gpu_double4), intent(in) :: tau_x
type(gpu_double2), intent(out) :: H_oo
integer :: a,b,i,j,u,k
type(gpu_double3) :: tau_kau, tmp_vov, tmp_ovv
call gpu_allocate(tau_kau, cholesky_mo_num, nV, nO)
! !$omp parallel &
! !$omp default(shared) &
! !$omp private(i,u,j,k,a,b,tmp_vov)
! call gpu_allocate(tmp_vov, nV, nO, nV)
! !$omp do
! do u = 1, nO
! do b=1,nV
! do j=1,nO
! do a=1,nV
! tmp_vov%f(a,j,b) = tau_x%f(u,j,a,b)
! enddo
! enddo
! enddo
! call dgemm('N','T',cholesky_mo_num,nV,nO*nV,1.d0, &
! d_cc_space_v_ov_chol%f(1,1,1), cholesky_mo_num, tmp_vov%f, nV, &
! 0.d0, tau_kau%f(1,1,u), cholesky_mo_num)
! enddo
! !$omp end do nowait
! call gpu_deallocate(tmp_vov)
! !$omp do
! do i = 1, nO
! do u = 1, nO
! H_oo%f(u,i) = d_cc_space_f_oo%f(u,i)
! enddo
! enddo
! !$omp end do nowait
!
! !$omp barrier
! !$omp end parallel
! call dgemm('T', 'N', nO, nO, cholesky_mo_num*nV, 1.d0, &
! tau_kau%f(1,1,1), cholesky_mo_num*nV, d_cc_space_v_vo_chol%f(1,1,1), cholesky_mo_num*nV, &
! 1.d0, H_oo%f(1,1), nO)
!
type(gpu_blas) :: blas
!$OMP PARALLEL &
!$OMP DEFAULT(SHARED) &
!$OMP PRIVATE(blas,u,b,tmp_vov,tmp_ovv)
!$OMP SINGLE
!$OMP TASK
call gpu_copy(d_cc_space_f_oo, H_oo)
!$OMP END TASK
!$OMP END SINGLE
call gpu_allocate(tmp_ovv, nO, nV, nV)
call gpu_allocate(tmp_vov, nV, nO, nV)
call gpu_blas_create(blas)
!$OMP DO
do u=1,nO
call gpu_dgeam_f(blas, 'N', 'N', 1, nO*nV*nV, 1.d0, &
tau_x%f(u,1,1,1), nO, 0.d0, tau_x%f, nO, tmp_ovv%f, 1)
do b=1,nV
call gpu_dgeam_f(blas, 'T', 'T', nV, nO, 1.d0, &
tmp_ovv%f(1,1,b), nO, 0.d0, &
tmp_ovv%f(1,1,b), nO, tmp_vov%f(1,1,b), nV)
enddo
call gpu_dgemm_f(blas, 'N','T',cholesky_mo_num,nV,nO*nV,1.d0, &
d_cc_space_v_ov_chol%f, cholesky_mo_num, tmp_vov%f, nV, &
0.d0, tau_kau%f(1,1,u), cholesky_mo_num)
enddo
!$OMP END DO
call gpu_blas_destroy(blas)
call gpu_deallocate(tmp_vov)
call gpu_deallocate(tmp_ovv)
!$OMP TASKWAIT
!$OMP END PARALLEL
call gpu_dgemm(blas_handle, 'T', 'N', nO, nO, cholesky_mo_num*nV, 1.d0, &
tau_kau, cholesky_mo_num*nV, d_cc_space_v_vo_chol, cholesky_mo_num*nV, &
1.d0, H_oo, nO)
call gpu_deallocate(tau_kau)
end
! H_vv
subroutine compute_H_vv_chol(nO,nV,tau_x,d_cc_space_f_vv, &
d_cc_space_v_ov_chol,H_vv)
use gpu
implicit none
integer, intent(in) :: nO,nV
type(gpu_double2), intent(in) :: d_cc_space_f_vv
type(gpu_double3), intent(in) :: d_cc_space_v_ov_chol
type(gpu_double4), intent(in) :: tau_x
type(gpu_double2), intent(out) :: H_vv
integer :: a,b,i,j,u,k, beta
type(gpu_double3) :: tau_kia, tmp_oov
call gpu_allocate(tau_kia, cholesky_mo_num, nO, nV)
! !$omp parallel &
! !$omp default(shared) &
! !$omp private(i,beta,j,k,a,b,tmp_oov)
! allocate(tmp_oov(nO,nO,nV) )
! !$omp do
! do a = 1, nV
! do b=1,nV
! do j=1,nO
! do i=1,nO
! tmp_oov(i,j,b) = tau_x%f(i,j,a,b)
! enddo
! enddo
! enddo
! call dgemm('N','T',cholesky_mo_num,nO,nO*nV,1.d0, &
! d_cc_space_v_ov_chol%f, cholesky_mo_num, tmp_oov, nO, &
! 0.d0, tau_kia(1,1,a), cholesky_mo_num)
! enddo
! !$omp end do nowait
! deallocate(tmp_oov)
! !$omp do
! do beta = 1, nV
! do a = 1, nV
! H_vv%f(a,beta) = cc_space_f_vv(a,beta)
! enddo
! enddo
! !$omp end do nowait
! !$omp barrier
! !$omp end parallel
! call dgemm('T', 'N', nV, nV, cholesky_mo_num*nO, -1.d0, &
! tau_kia, cholesky_mo_num*nO, d_cc_space_v_ov_chol%f, cholesky_mo_num*nO, &
! 1.d0, H_vv%f, nV)
type(gpu_blas) :: blas
PROVIDE gpu_num
!$OMP PARALLEL &
!$OMP DEFAULT(SHARED) &
!$OMP PRIVATE(a,b,tmp_oov,blas)
!$OMP SINGLE
!$OMP TASK
call gpu_copy(d_cc_space_f_vv, H_vv)
!$OMP END TASK
!$OMP END SINGLE
call gpu_blas_create(blas)
call gpu_allocate(tmp_oov, nO, nO, nV)
!$OMP DO
do a = 1, nV
do b=1,nV
call gpu_dgeam_f(blas, 'N', 'N', nO, nO, 1.d0, &
tau_x%f(1,1,a,b), nO, 0.d0, &
tau_x%f(1,1,a,b), nO, tmp_oov%f(1,1,b), nO)
enddo
call gpu_dgemm_f(blas, 'N','T',cholesky_mo_num,nO,nO*nV,1.d0, &
d_cc_space_v_ov_chol%f, cholesky_mo_num, tmp_oov%f, nO, &
0.d0, tau_kia%f(1,1,a), cholesky_mo_num)
enddo
!$OMP END DO
call gpu_blas_destroy(blas)
call gpu_deallocate(tmp_oov)
!$OMP TASKWAIT
!$OMP END PARALLEL
call gpu_dgemm(blas_handle,'T', 'N', nV, nV, cholesky_mo_num*nO, -1.d0, &
tau_kia, cholesky_mo_num*nO, d_cc_space_v_ov_chol, cholesky_mo_num*nO, &
1.d0, H_vv, nV)
call gpu_deallocate(tau_kia)
end
! H_vo
subroutine compute_H_vo_chol(nO,nV,t1,H_vo)
implicit none
integer, intent(in) :: nO,nV
double precision, intent(in) :: t1(nO, nV)
double precision, intent(out) :: H_vo(nV, nO)
integer :: a,b,i,j,u,k
double precision, allocatable :: tmp_k(:), tmp(:,:,:), tmp2(:,:,:)
do i=1,nO
do a=1,nV
H_vo(a,i) = cc_space_f_vo(a,i)
enddo
enddo
allocate(tmp_k(cholesky_mo_num))
call dgemm('N', 'N', cholesky_mo_num, 1, nO*nV, 2.d0, &
cc_space_v_ov_chol, cholesky_mo_num, &
t1, nO*nV, 0.d0, tmp_k, cholesky_mo_num)
call dgemm('T','N',nV*nO,1,cholesky_mo_num,1.d0, &
cc_space_v_vo_chol, cholesky_mo_num, tmp_k, cholesky_mo_num, 1.d0, &
H_vo, nV*nO)
deallocate(tmp_k)
allocate(tmp(cholesky_mo_num,nO,nO))
allocate(tmp2(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, tmp, cholesky_mo_num*nO)
do i=1,nO
do j=1,nO
do k=1,cholesky_mo_num
tmp2(k,j,i) = tmp(k,i,j)
enddo
enddo
enddo
deallocate(tmp)
call dgemm('T','N', nV, nO, cholesky_mo_num*nO, -1.d0, &
cc_space_v_ov_chol, cholesky_mo_num*nO, tmp2, cholesky_mo_num*nO, &
1.d0, H_vo, nV)
end
! R2