PTEROSOR/QuantumPackage
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable

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This commit is contained in:
Anthony Scemama 2023-07-10 23:38:33 +02:00
commit d8fa7f03b0
4 changed files with 417 additions and 266 deletions
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5
RELEASE_NOTES.org
View File

@ -10,7 +10,8 @@
- Added many types of integrals
- Accelerated four-index transformation
- Added transcorrelated SCF
- Added transcorrelated CIPSI
- Added bi-orthonormal transcorrelated CIPSI
- Added Cholesky decomposition of AO integrals
- Added CCSD and CCSD(T)
- Added MO localization
- Changed coupling parameters for ROHF
@ -20,7 +21,7 @@
- Removed cryptokit dependency in OCaml
- Using now standard convention in RDM
- Added molecular properties
- [ ] Added GTOs with complex exponent
- Added GTOs with complex exponent
*** TODO: take from dev
- Updated version of f77-zmq

20
src/ao_two_e_ints/cholesky.irp.f
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@ -134,17 +134,14 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
i = 0
! 5.
do while (Dmax > tau)
do while ( (Dmax > tau).and.(rank < ndim) )
! a.
i = i+1
logical :: memory_ok
memory_ok = .False.
s = 0.1d0
! Inrease s until the arrays fit in memory
do
do
! b.
Dmin = max(s*Dmax,tau)
@ -153,6 +150,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
nq=0
LDmap = 0
DLmap = 0
Dset_rev = 0
do p=1,np
if ( D(Lset(p)) > Dmin ) then
nq = nq+1
@ -180,7 +178,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
print *, 'Not enough memory. Reduce cholesky threshold'
stop -1
endif
enddo
! d., e.
@ -197,11 +195,11 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
do k=1,rank
L(:,k) = L_old(:,k)
enddo
!$OMP END PARALLEL DO
!$OMP END PARALLEL DO
deallocate(L_old)
allocate(Delta(np,nq), stat=ierr)
allocate(Delta(np,nq), stat=ierr)
if (ierr /= 0) then
print *, irp_here, ': allocation failed : (Delta(np,nq))'
stop -1
@ -228,7 +226,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
enddo
!$OMP ENDDO NOWAIT
!$OMP DO
!$OMP DO
do k=1,N
do p=1,np
Ltmp_p(p,k) = L(Lset(p),k)
@ -364,7 +362,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
Ltmp_q(q,iblock) = L(Dset(q), rank)
enddo
!$OMP END DO
!$OMP END PARALLEL
Qmax = D(Dset(1))
@ -381,7 +379,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
deallocate(Ltmp_q, stat=ierr)
! i.
N = N+j
N = rank
! j.
Dmax = D(Lset(1))

151
src/ccsd/ccsd_space_orb_sub.irp.f
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@ -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
@ -86,13 +86,13 @@ 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_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)
@ -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
!$OMP END PARALLEL
end
! R1
subroutine compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
@ -459,25 +538,16 @@ subroutine compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
! enddo
! enddo
!enddo
integer :: iblock, block_size, nVmax
double precision, allocatable :: W_vvov(:,:,:,:), T_vvoo(:,:,:,:)
allocate(W_vvov(nV,nV,nO,nV), T_vvoo(nV,nV,nO,nO))
block_size = 8
allocate(W_vvov(nV,nV,nO,block_size), T_vvoo(nV,nV,nO,nO))
!$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
@ -491,13 +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
!$omp end parallel
call dgemm('T','N',nO,nVmax,nO*nV*nV, &
1d0, T_vvoo, nV*nV*nO, &
W_vvov, nO*nV*nV, &
1d0, r1(1,iblock), nO)
enddo
deallocate(W_vvov,T_vvoo)
! r1(u,beta) = r1(u,beta) - (2d0 * cc_space_v_vooo(a,u,i,j) - cc_space_v_vooo(a,u,j,i)) * tau(i,j,a,beta)
! r1(u,beta) = r1(u,beta) - W(i,j,a,u) * tau(i,j,a,beta)
!do beta = 1, nV
@ -1561,11 +1653,12 @@ subroutine compute_B1_gam(nO,nV,t1,t2,B1,gam)
! enddo
double precision, allocatable :: X_vvvo(:,:,:), Y_vvvv(:,:,:)
allocate(X_vvvo(nV,nV,nO), Y_vvvv(nV,nV,nV))
! ! B1(a,b,beta,gam) = cc_space_v_vvvv(a,b,beta,gam)
call gen_v_space(cc_nVa,cc_nVa,cc_nVa,1, &
cc_list_vir,cc_list_vir,cc_list_vir,(/ cc_list_vir(gam) /), B1)
cc_list_vir,cc_list_vir,cc_list_vir,cc_list_vir(gam), B1)
!$omp parallel &

507
src/ccsd/ccsd_space_orb_sub_chol.irp.f
View File

@ -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)
@ -276,64 +286,88 @@ 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)
!$omp do
do beta = 1, nV
do a = 1, nV
@ -341,83 +375,64 @@ subroutine compute_H_vv_chol(nO,nV,t1,t2,tau,H_vv)
enddo
enddo
!$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)
@ -445,7 +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)
@ -474,15 +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))
@ -551,29 +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 &
!$omp shared(nO,nV,r2,Y_oovv) &
@ -592,38 +638,27 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!$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
@ -631,7 +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
@ -639,7 +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), &
@ -663,7 +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))
!$omp parallel &
@ -712,7 +760,7 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
deallocate(X_vovo,Y_oovo)
double precision, allocatable :: X_ovvo(:,:,:,:), Y_voov(:,:,:,:), Z_ovov(:,:,:,:)
double precision, allocatable :: Y_voov(:,:,:,:), Z_ovov(:,:,:,:)
allocate(X_ovvo(nO,nV,nV,nO), Y_voov(nV,nO,nO,nV),Z_ovov(nO,nV,nO,nV))
!$omp parallel &
!$omp shared(nO,nV,X_ovvo,Y_voov,K1,J1,t2) &
@ -767,8 +815,9 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
deallocate(X_ovvo,Y_voov)
double precision, allocatable :: X_ovov(:,:,:,:),Y_ovov(:,:,:,:)
double precision, allocatable :: Y_ovov(:,:,:,:), X_ovov(:,:,:,:)
allocate(X_ovov(nO,nV,nO,nV),Y_ovov(nO,nV,nO,nV))
!$omp parallel &
!$omp shared(nO,nV,r2,K1,X_ovov,Y_ovov,t2) &
!$omp private(u,a,i,beta,gam) &
@ -993,36 +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)
@ -1086,44 +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
!$omp end parallel
call dgemm('T','N', nV, nV, nO*cholesky_ao_num, 1.d0, &
cc_space_v_ov_chol, cholesky_ao_num*nO, &
tmp_vo2, cholesky_ao_num*nO, 1.d0, g_vir, nV)
end
! J1
subroutine compute_J1_chol(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvvo,v_vvoo,J1)
subroutine compute_J1_chol(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvoo,J1)
implicit none
integer, intent(in) :: nO,nV
double precision, intent(in) :: t1(nO, nV)
double precision, intent(in) :: t2(nO, nO, nV, nV)
double precision, intent(in) :: v_ovvo(nO,nV,nV,nO), v_ovoo(nO,nV,nO,nO)
double precision, intent(in) :: v_vvvo(nV,nV,nV,nO), v_vvoo(nV,nV,nO,nO)
double precision, intent(in) :: v_vvoo(nV,nV,nO,nO)
double precision, intent(out) :: J1(nO, nV, nV, nO)
integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u,v, beta, gam
@ -1183,11 +1210,31 @@ subroutine compute_J1_chol(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvvo,v_vvoo,J1)
!$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(:,:,:,:)
@ -1362,11 +1409,23 @@ subroutine compute_K1_chol(nO,nV,t1,t2,v_ovoo,v_vvoo,v_ovov,v_vvov,K1)
t1 , size(t1,1), &
1d0, K1 , size(K1,1) * size(K1,2) * size(K1,3))
call dgemm('N','N',nO,nV*nO*nV,nV, &
1d0, t1 , size(t1,1), &
v_vvov, size(v_vvov,1), &
1d0, K1 , size(K1,1))
double precision, allocatable :: K1tmp(:,:,:,:), t1v(:,:,:)
allocate(K1tmp(nO,nO,nV,nV), t1v(cholesky_ao_num,nO,nO))
! call dgemm('N','N',nO,nV*nO*nV,nV, &
! 1d0, t1 , size(t1,1), &
! v_vvov, size(v_vvov,1), &
! 1d0, K1 , size(K1,1))
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, &
t1v, cholesky_ao_num*nO)
call dgemm('T','N', nO*nO, nV*nV, cholesky_ao_num, 1.d0, &
t1v, cholesky_ao_num, cc_space_v_vv_chol, cholesky_ao_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), &
@ -1374,7 +1433,7 @@ subroutine compute_K1_chol(nO,nV,t1,t2,v_ovoo,v_vvoo,v_ovov,v_vvov,K1)
0d0, Z, size(Z,1) * size(Z,2))
!$omp parallel &
!$omp shared(nO,nV,K1,Z) &
!$omp shared(nO,nV,K1,Z,K1tmp) &
!$omp private(i,beta,a,u) &
!$omp default(none)
!$omp do
@ -1382,7 +1441,7 @@ subroutine compute_K1_chol(nO,nV,t1,t2,v_ovoo,v_vvoo,v_ovov,v_vvov,K1)
do i = 1, nO
do a = 1, nV
do u = 1, nO
K1(u,a,i,beta) = K1(u,a,i,beta) + Z(u,beta,a,i)
K1(u,a,i,beta) = K1(u,a,i,beta) + K1tmp(u,i,a,beta) + Z(u,beta,a,i)
enddo
enddo
enddo
@ -1390,6 +1449,6 @@ subroutine compute_K1_chol(nO,nV,t1,t2,v_ovoo,v_vvoo,v_ovov,v_vvov,K1)
!$omp end do
!$omp end parallel
deallocate(X,Y,Z)
deallocate(K1tmp,X,Y,Z)
end