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Cholesky in CCSD

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This commit is contained in:
Anthony Scemama 2023-07-10 12:40:56 +02:00
parent 96c5734ed0
commit 9ce6eb78c8
2 changed files with 178 additions and 94 deletions
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99
src/ccsd/ccsd_space_orb_sub.irp.f
View File

@ -9,7 +9,7 @@ subroutine run_ccsd_space_orb
double precision :: uncorr_energy,energy, max_elem, max_r, max_r1, max_r2,ta,tb
logical :: not_converged
double precision, allocatable :: t2(:,:,:,:), r2(:,:,:,:), tau(:,:,:,:)
double precision, allocatable :: t2(:,:,:,:), r2(:,:,:,:), tau(:,:,:,:), tau_x(:,:,:,:)
double precision, allocatable :: t1(:,:), r1(:,:)
double precision, allocatable :: H_oo(:,:), H_vv(:,:), H_vo(:,:)
@ -18,8 +18,6 @@ subroutine run_ccsd_space_orb
integer(bit_kind) :: det(N_int,2)
integer :: nO, nV, nOa, nVa
! PROVIDE mo_two_e_integrals_in_map
det = psi_det(:,:,cc_ref)
print*,'Reference determinant:'
call print_det(det,N_int)
@ -46,6 +44,7 @@ subroutine run_ccsd_space_orb
allocate(t2(nO,nO,nV,nV), r2(nO,nO,nV,nV))
allocate(tau(nO,nO,nV,nV))
allocate(tau_x(nO,nO,nV,nV))
allocate(t1(nO,nV), r1(nO,nV))
allocate(H_oo(nO,nO), H_vv(nV,nV), H_vo(nV,nO))
@ -67,10 +66,11 @@ subroutine run_ccsd_space_orb
call guess_t1(nO,nV,cc_space_f_o,cc_space_f_v,cc_space_f_ov,t1)
call guess_t2(nO,nV,cc_space_f_o,cc_space_f_v,cc_space_v_oovv,t2)
call update_tau_space(nO,nV,t1,t2,tau)
call update_tau_x_space(nO,nV,tau,tau_x)
!print*,'hf_energy', hf_energy
call det_energy(det,uncorr_energy)
print*,'Det energy', uncorr_energy
call ccsd_energy_space(nO,nV,tau,t1,energy)
call ccsd_energy_space_x(nO,nV,tau_x,t1,energy)
print*,'Guess energy', uncorr_energy+energy, energy
nb_iter = 0
@ -86,11 +86,11 @@ subroutine run_ccsd_space_orb
do while (not_converged)
! Residue
! if (do_ao_cholesky) then
if (.False.) then
call compute_H_oo_chol(nO,nV,t1,t2,tau,H_oo)
call compute_H_vv_chol(nO,nV,t1,t2,tau,H_vv)
call compute_H_vo_chol(nO,nV,t1,t2,H_vo)
if (do_ao_cholesky) then
! if (.False.) then
call compute_H_oo_chol(nO,nV,tau_x,H_oo)
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_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
@ -119,9 +119,10 @@ subroutine run_ccsd_space_orb
endif
call update_tau_space(nO,nV,t1,t2,tau)
call update_tau_x_space(nO,nV,tau,tau_x)
! Energy
call ccsd_energy_space(nO,nV,tau,t1,energy)
call ccsd_energy_space_x(nO,nV,tau_x,t1,energy)
write(*,'(A3,I6,A3,F18.12,A3,F16.12,A3,ES10.2,A3,ES10.2,A2)') ' | ',nb_iter,' | ', uncorr_energy+energy,' | ', energy,' | ', max_r1,' | ', max_r2,' |'
nb_iter = nb_iter + 1
@ -249,6 +250,51 @@ subroutine ccsd_energy_space(nO,nV,tau,t1,energy)
end
subroutine ccsd_energy_space_x(nO,nV,tau_x,t1,energy)
implicit none
integer, intent(in) :: nO, nV
double precision, intent(in) :: tau_x(nO,nO,nV,nV)
double precision, intent(in) :: t1(nO,nV)
double precision, intent(out) :: energy
! internal
integer :: i,j,a,b
double precision :: e
energy = 0d0
!$omp parallel &
!$omp shared(nO,nV,energy,tau_x,t1,&
!$omp cc_space_f_vo,cc_space_v_oovv) &
!$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 * 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_x(i,j,a,b) * cc_space_v_oovv(i,j,a,b)
enddo
enddo
enddo
enddo
!$omp end do nowait
!$omp critical
energy = energy + e
!$omp end critical
!$omp end parallel
end
! Tau
subroutine update_tau_space(nO,nV,t1,t2,tau)
@ -284,6 +330,39 @@ subroutine update_tau_space(nO,nV,t1,t2,tau)
end
subroutine update_tau_x_space(nO,nV,tau,tau_x)
implicit none
! in
integer, intent(in) :: nO, nV
double precision, intent(in) :: tau(nO,nO,nV,nV)
! out
double precision, intent(out) :: tau_x(nO,nO,nV,nV)
! internal
integer :: i,j,a,b
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,tau,tau_x) &
!$OMP PRIVATE(i,j,a,b) &
!$OMP DEFAULT(NONE)
!$OMP DO
do b = 1, nV
do a = 1, nV
do j = 1, nO
do i = 1, nO
tau_x(i,j,a,b) = 2.d0*tau(i,j,a,b) - tau(i,j,b,a)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
end
! R1
subroutine compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)

173
src/ccsd/ccsd_space_orb_sub_chol.irp.f
View File

@ -276,64 +276,88 @@ end
! H_oo
subroutine compute_H_oo_chol(nO,nV,t1,t2,tau,H_oo)
subroutine compute_H_oo_chol(nO,nV,tau_x,H_oo)
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(in) :: tau_x(nO, nO, nV, nV)
double precision, intent(out) :: H_oo(nO, nO)
integer :: a,tmp_a,k,b,l,c,d,tmp_c,tmp_d,i,j,u
integer :: a,b,i,j,u,k
! H_oo(u,i) = cc_space_f_oo(u,i)
double precision, allocatable :: tau_kau(:,:,:), tmp_vov(:,:,:)
allocate(tau_kau(cholesky_ao_num,nV,nO))
!$omp parallel &
!$omp shared(nO,H_oo,cc_space_f_oo) &
!$omp private(i,u) &
!$omp default(none)
!$omp default(shared) &
!$omp private(i,u,j,k,a,b,tmp_vov)
allocate(tmp_vov(nV,nO,nV) )
!$omp do
do u = 1, nO
do b=1,nV
do j=1,nO
do a=1,nV
tmp_vov(a,j,b) = tau_x(u,j,a,b)
enddo
enddo
enddo
call dgemm('N','T',cholesky_ao_num,nV,nO*nV,1.d0, &
cc_space_v_ov_chol, cholesky_ao_num, tmp_vov, nV, &
0.d0, tau_kau(1,1,u), cholesky_ao_num)
enddo
!$omp end do nowait
deallocate(tmp_vov)
!$omp do
do i = 1, nO
do u = 1, nO
H_oo(u,i) = cc_space_f_oo(u,i)
enddo
enddo
!$omp end do
!$omp end parallel
! H_oo(u,i) += cc_space_w_oovv(i,j,a,b) * tau(u,j,a,b)
! H_oo(u,i) += tau(u,j,a,b) * cc_space_w_oovv(i,j,a,b)
call dgemm('N','T', nO, nO, nO*nV*nV, &
1d0, tau , size(tau,1), &
cc_space_w_oovv, size(cc_space_w_oovv,1), &
1d0, H_oo , size(H_oo,1))
!$omp end do nowait
!$omp barrier
!$omp end parallel
call dgemm('T', 'N', nO, nO, cholesky_ao_num*nV, 1.d0, &
tau_kau, cholesky_ao_num*nV, cc_space_v_vo_chol, cholesky_ao_num*nV, &
1.d0, H_oo, nO)
end
! H_vv
subroutine compute_H_vv_chol(nO,nV,t1,t2,tau,H_vv)
subroutine compute_H_vv_chol(nO,nV,tau_x,H_vv)
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(in) :: tau_x(nO, nO, nV, nV)
double precision, intent(out) :: H_vv(nV, nV)
integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u, beta
integer :: a,b,i,j,u,k, beta
double precision, allocatable :: tmp_tau(:,:,:,:)
double precision, allocatable :: tau_kia(:,:,:), tmp_oov(:,:,:)
allocate(tmp_tau(nV,nO,nO,nV))
! H_vv(a,beta) = cc_space_f_vv(a,beta)
allocate(tau_kia(cholesky_ao_num,nO,nV))
!$omp parallel &
!$omp shared(nV,nO,H_vv,cc_space_f_vv,tmp_tau,tau) &
!$omp private(a,beta,i,j,b) &
!$omp default(none)
!$omp default(shared) &
!$omp private(i,beta,j,k,a,b,tmp_oov)
allocate(tmp_oov(nO,nO,nV) )
!$omp do
do a = 1, nV
do b=1,nV
do j=1,nO
do i=1,nO
tmp_oov(i,j,b) = tau_x(i,j,a,b)
enddo
enddo
enddo
call dgemm('N','T',cholesky_ao_num,nO,nO*nV,1.d0, &
cc_space_v_ov_chol, cholesky_ao_num, tmp_oov, nO, &
0.d0, tau_kia(1,1,a), cholesky_ao_num)
enddo
!$omp end do nowait
deallocate(tmp_oov)
!$omp do
do beta = 1, nV
do a = 1, nV
@ -341,83 +365,64 @@ subroutine compute_H_vv_chol(nO,nV,t1,t2,tau,H_vv)
enddo
enddo
!$omp end do nowait
!$omp do
do beta = 1, nV
do j = 1, nO
do i = 1, nO
do b = 1, nV
tmp_tau(b,i,j,beta) = tau(i,j,beta,b)
enddo
enddo
enddo
enddo
!$omp end do
!$omp end parallel
call dgemm('N','N',nV,nV,nO*nO*nV, &
-1d0, cc_space_w_vvoo, size(cc_space_w_vvoo,1), &
tmp_tau , size(tmp_tau,1) * size(tmp_tau,2) * size(tmp_tau,3), &
1d0, H_vv , size(H_vv,1))
deallocate(tmp_tau)
!$omp barrier
!$omp end parallel
call dgemm('T', 'N', nV, nV, cholesky_ao_num*nO, -1.d0, &
tau_kia, cholesky_ao_num*nO, cc_space_v_ov_chol, cholesky_ao_num*nO, &
1.d0, H_vv, nV)
end
! H_vo
subroutine compute_H_vo_chol(nO,nV,t1,t2,H_vo)
subroutine compute_H_vo_chol(nO,nV,t1,H_vo)
implicit none
integer, intent(in) :: nO,nV
double precision, intent(in) :: t1(nO, nV)
double precision, intent(in) :: t2(nO, nO, nV, nV)
double precision, intent(out) :: H_vo(nV, nO)
integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u, beta
integer :: a,b,i,j,u,k
double precision, allocatable :: w(:,:,:,:)
allocate(w(nV,nO,nO,nV))
!$omp parallel &
!$omp shared(nV,nO,H_vo,cc_space_f_vo,w,cc_space_w_vvoo,t1) &
!$omp private(a,beta,i,j,b) &
!$omp default(none)
!$omp do
do i = 1, nO
do a = 1, nV
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
!$omp end do nowait
! H_vo(a,i) = H_vo(a,i) + cc_space_w_vvoo(a,b,i,j) * t1(j,b)
! H_vo(a,i) = H_vo(a,i) + w(a,i,j,b) * t1(j,b)
allocate(tmp_k(cholesky_ao_num))
call dgemm('N', 'N', cholesky_ao_num, 1, nO*nV, 2.d0, &
cc_space_v_ov_chol, cholesky_ao_num, &
t1, nO*nV, 0.d0, tmp_k, cholesky_ao_num)
!$omp do
do b = 1, nV
do j = 1, nO
do i = 1, nO
do a = 1, nV
w(a,i,j,b) = cc_space_w_vvoo(a,b,i,j)
enddo
call dgemm('T','N',nV*nO,1,cholesky_ao_num,1.d0, &
cc_space_v_vo_chol, cholesky_ao_num, tmp_k, cholesky_ao_num, 1.d0, &
H_vo, nV*nO)
deallocate(tmp_k)
allocate(tmp(cholesky_ao_num,nO,nO))
allocate(tmp2(cholesky_ao_num,nO,nO))
call dgemm('N','T', cholesky_ao_num*nO, nO, nV, 1.d0, &
cc_space_v_ov_chol, cholesky_ao_num*nO, t1, nO, 0.d0, tmp, cholesky_ao_num*nO)
do i=1,nO
do j=1,nO
do k=1,cholesky_ao_num
tmp2(k,j,i) = tmp(k,i,j)
enddo
enddo
enddo
!$omp end do
!$omp end parallel
deallocate(tmp)
call dgemv('N',nV*nO, nO*nV, &
1d0, w , size(w,1) * size(w,2), &
t1 , 1, &
1d0, H_vo, 1)
deallocate(w)
call dgemm('T','N', nV, nO, cholesky_ao_num*nO, -1.d0, &
cc_space_v_ov_chol, cholesky_ao_num*nO, tmp2, cholesky_ao_num*nO, &
1.d0, H_vo, nV)
end
! R2
subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
@ -1015,7 +1020,7 @@ subroutine compute_B1_chol(nO,nV,t1,B1,ldb)
- 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