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Cleaning ccsd_spin

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This commit is contained in:
Anthony Scemama 2025-02-05 13:35:38 +01:00
parent 2586b8dc47
commit 3d46cde2e4
3 changed files with 131 additions and 136 deletions
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10
src/ccsd/ccsd_space_orb_sub.irp.f
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@ -26,7 +26,6 @@ subroutine run_ccsd_space_orb
double precision, allocatable :: all_err(:,:), all_t(:,:)
integer, allocatable :: list_occ(:), list_vir(:)
integer(bit_kind) :: det(N_int,2)
integer :: nO, nV, nOa, nVa
call set_multiple_levels_omp(.False.)
@ -38,9 +37,8 @@ subroutine run_ccsd_space_orb
PROVIDE all_mo_integrals
endif
det = psi_det(:,:,cc_ref)
print*,'Reference determinant:'
call print_det(det,N_int)
call print_det(psi_det(1,1,cc_ref),N_int)
nOa = cc_nOa
nVa = cc_nVa
@ -57,10 +55,6 @@ subroutine run_ccsd_space_orb
allocate(list_occ(nO),list_vir(nV))
list_occ = cc_list_occ
list_vir = cc_list_vir
! Debug
!call extract_list_orb_space(det,nO,nV,list_occ,list_vir)
!print*,'occ',list_occ
!print*,'vir',list_vir
! GPU arrays
call gpu_allocate(d_cc_space_f_oo, nO, nO)
@ -186,7 +180,7 @@ subroutine run_ccsd_space_orb
call update_tau_space(nO,nV,h_t1,t1,t2,tau)
call update_tau_x_space(nO,nV,tau,tau_x)
call det_energy(det,uncorr_energy)
call det_energy(psi_det(1,1,cc_ref),uncorr_energy)
print*,'Det energy', uncorr_energy
call ccsd_energy_space_x(nO,nV,d_cc_space_v_oovv,d_cc_space_f_vo,tau_x,t1,energy)

156
src/ccsd/ccsd_spin_orb_sub.irp.f
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@ -14,65 +14,31 @@ subroutine run_ccsd_spin_orb
double precision, allocatable :: cW_oooo(:,:,:,:), cW_ovvo(:,:,:,:) !, cW_vvvv(:,:,:,:)
double precision, allocatable :: f_o(:), f_v(:)
double precision, allocatable :: v_oooo(:,:,:,:), v_vooo(:,:,:,:), v_ovoo(:,:,:,:)
double precision, allocatable :: v_oovo(:,:,:,:), v_ooov(:,:,:,:), v_vvoo(:,:,:,:)
double precision, allocatable :: v_vovo(:,:,:,:), v_voov(:,:,:,:), v_ovvo(:,:,:,:)
double precision, allocatable :: v_ovov(:,:,:,:), v_oovv(:,:,:,:), v_vvvo(:,:,:,:)
double precision, allocatable :: v_vvov(:,:,:,:), v_vovv(:,:,:,:), v_ovvv(:,:,:,:)
double precision, allocatable :: v_vvvv(:,:,:,:)
! double precision, allocatable :: v_ovvv(:,:,:,:)
double precision, allocatable :: all_err(:,:), all_t(:,:)
logical :: not_converged
integer :: nOa,nOb,nVa,nVb,nO_m,nV_m,nO_S(2),nV_S(2),n_spin(4)
integer :: n_spin(4)
integer :: nb_iter, i,j,a,b
double precision :: uncorr_energy, energy, max_r, max_r1, max_r2, cc, ta, tb,ti,tf,tbi,tfi
integer(bit_kind) :: det(N_int,2)
det = psi_det(:,:,cc_ref)
if (do_mo_cholesky) then
PROVIDE cholesky_mo_transp
FREE cholesky_ao
else
PROVIDE all_mo_integrals
endif
print*,'Reference determinant:'
call print_det(det,N_int)
! Extract number of occ/vir alpha/beta spin orbitals
!call extract_n_spin(det,n_spin)
nOa = cc_nOa !n_spin(1)
nOb = cc_nOb !n_spin(2)
nVa = cc_nVa !n_spin(3)
nVb = cc_nVb !n_spin(4)
! Number of occ/vir spin orb per spin
nO_S = cc_nO_S !(/nOa,nOb/)
nV_S = cc_nV_S !(/nVa,nVb/)
! Debug
!print*,nO_S,nV_S
! Maximal number of occ/vir
nO_m = cc_nO_m !max(nOa, nOb)
nV_m = cc_nV_m !max(nVa, nVb)
! Debug
!print*,nO_m,nV_m
call print_det(psi_det(1,1,cc_ref),N_int)
! Allocation
allocate(t1(cc_nOab,cc_nVab), t2(cc_nOab,cc_nOab,cc_nVab,cc_nVab), tau(cc_nOab,cc_nOab,cc_nVab,cc_nVab), tau_t(cc_nOab,cc_nOab,cc_nVab,cc_nVab))
allocate(r1(cc_nOab,cc_nVab), r2(cc_nOab,cc_nOab,cc_nVab,cc_nVab))
allocate(cF_oo(cc_nOab,cc_nOab), cF_ov(cc_nOab,cc_nVab), cF_vv(cc_nVab,cc_nVab))
allocate(cW_oooo(cc_nOab,cc_nOab,cc_nOab,cc_nOab), cW_ovvo(cc_nOab,cc_nVab,cc_nVab,cc_nOab))!, cW_vvvv(cc_nVab,cc_nVab,cc_nVab,cc_nVab))
allocate(v_oooo(cc_nOab,cc_nOab,cc_nOab,cc_nOab))
!allocate(v_vooo(cc_nVab,cc_nOab,cc_nOab,cc_nOab))
allocate(v_ovoo(cc_nOab,cc_nVab,cc_nOab,cc_nOab))
allocate(v_oovo(cc_nOab,cc_nOab,cc_nVab,cc_nOab))
allocate(v_ooov(cc_nOab,cc_nOab,cc_nOab,cc_nVab))
allocate(v_vvoo(cc_nVab,cc_nVab,cc_nOab,cc_nOab))
!allocate(v_vovo(cc_nVab,cc_nOab,cc_nVab,cc_nOab))
!allocate(v_voov(cc_nVab,cc_nOab,cc_nOab,cc_nVab))
allocate(v_ovvo(cc_nOab,cc_nVab,cc_nVab,cc_nOab))
allocate(v_ovov(cc_nOab,cc_nVab,cc_nOab,cc_nVab))
allocate(v_oovv(cc_nOab,cc_nOab,cc_nVab,cc_nVab))
!allocate(v_vvvo(cc_nVab,cc_nVab,cc_nVab,cc_nOab))
!allocate(v_vvov(cc_nVab,cc_nVab,cc_nOab,cc_nVab))
!allocate(v_vovv(cc_nVab,cc_nOab,cc_nVab,cc_nVab))
!allocate(v_ovvv(cc_nOab,cc_nVab,cc_nVab,cc_nVab))
!allocate(v_vvvv(cc_nVab,cc_nVab,cc_nVab,cc_nVab))
allocate(f_o(cc_nOab), f_v(cc_nVab))
! Allocation for the diis
@ -90,45 +56,20 @@ subroutine run_ccsd_spin_orb
f_v(i) = cc_spin_f_vv(i,i)
enddo
! Bi electronic integrals from list
call wall_time(ti)
! OOOO
call gen_v_spin(nO_m,nO_m,nO_m,nO_m, nO_S,nO_S,nO_S,nO_S, cc_list_occ_spin,cc_list_occ_spin,cc_list_occ_spin,cc_list_occ_spin, cc_nOab,cc_nOab,cc_nOab,cc_nOab, v_oooo)
! OOO V
!call gen_v_spin(nV_m,nO_m,nO_m,nO_m, nV_S,nO_S,nO_S,nO_S, cc_list_vir_spin,cc_list_occ_spin,cc_list_occ_spin,cc_list_occ_spin, cc_nVab,cc_nOab,cc_nOab,cc_nOab, v_vooo)
call gen_v_spin(nO_m,nV_m,nO_m,nO_m, nO_S,nV_S,nO_S,nO_S, cc_list_occ_spin,cc_list_vir_spin,cc_list_occ_spin,cc_list_occ_spin, cc_nOab,cc_nVab,cc_nOab,cc_nOab, v_ovoo)
call gen_v_spin(nO_m,nO_m,nV_m,nO_m, nO_S,nO_S,nV_S,nO_S, cc_list_occ_spin,cc_list_occ_spin,cc_list_vir_spin,cc_list_occ_spin, cc_nOab,cc_nOab,cc_nVab,cc_nOab, v_oovo)
call gen_v_spin(nO_m,nO_m,nO_m,nV_m, nO_S,nO_S,nO_S,nV_S, cc_list_occ_spin,cc_list_occ_spin,cc_list_occ_spin,cc_list_vir_spin, cc_nOab,cc_nOab,cc_nOab,cc_nVab, v_ooov)
! OO VV
call gen_v_spin(nV_m,nV_m,nO_m,nO_m, nV_S,nV_S,nO_S,nO_S, cc_list_vir_spin,cc_list_vir_spin,cc_list_occ_spin,cc_list_occ_spin, cc_nVab,cc_nVab,cc_nOab,cc_nOab, v_vvoo)
!call gen_v_spin(nV_m,nO_m,nV_m,nO_m, nV_S,nO_S,nV_S,nO_S, cc_list_vir_spin,cc_list_occ_spin,cc_list_vir_spin,cc_list_occ_spin, cc_nVab,cc_nOab,cc_nVab,cc_nOab, v_vovo)
!call gen_v_spin(nV_m,nO_m,nO_m,nV_m, nV_S,nO_S,nO_S,nV_S, cc_list_vir_spin,cc_list_occ_spin,cc_list_occ_spin,cc_list_vir_spin, cc_nVab,cc_nOab,cc_nOab,cc_nVab, v_voov)
call gen_v_spin(nO_m,nV_m,nV_m,nO_m, nO_S,nV_S,nV_S,nO_S, cc_list_occ_spin,cc_list_vir_spin,cc_list_vir_spin,cc_list_occ_spin, cc_nOab,cc_nVab,cc_nVab,cc_nOab, v_ovvo)
call gen_v_spin(nO_m,nV_m,nO_m,nV_m, nO_S,nV_S,nO_S,nV_S, cc_list_occ_spin,cc_list_vir_spin,cc_list_occ_spin,cc_list_vir_spin, cc_nOab,cc_nVab,cc_nOab,cc_nVab, v_ovov)
call gen_v_spin(nO_m,nO_m,nV_m,nV_m, nO_S,nO_S,nV_S,nV_S, cc_list_occ_spin,cc_list_occ_spin,cc_list_vir_spin,cc_list_vir_spin, cc_nOab,cc_nOab,cc_nVab,cc_nVab, v_oovv)
! O VVV
!call gen_v_spin(nV_m,nV_m,nV_m,nO_m, nV_S,nV_S,nV_S,nO_S, cc_list_vir_spin,cc_list_vir_spin,cc_list_vir_spin,cc_list_occ_spin, cc_nVab,cc_nVab,cc_nVab,cc_nOab, v_vvvo)
!call gen_v_spin(nV_m,nV_m,nO_m,nV_m, nV_S,nV_S,nO_S,nV_S, cc_list_vir_spin,cc_list_vir_spin,cc_list_occ_spin,cc_list_vir_spin, cc_nVab,cc_nVab,cc_nOab,cc_nVab, v_vvov)
!call gen_v_spin(nV_m,nO_m,nV_m,nV_m, nV_S,nO_S,nV_S,nV_S, cc_list_vir_spin,cc_list_occ_spin,cc_list_vir_spin,cc_list_vir_spin, cc_nVab,cc_nOab,cc_nVab,cc_nVab, v_vovv)
!call gen_v_spin(nO_m,nV_m,nV_m,nV_m, nO_S,nV_S,nV_S,nV_S, cc_list_occ_spin,cc_list_vir_spin,cc_list_vir_spin,cc_list_vir_spin, cc_nOab,cc_nVab,cc_nVab,cc_nVab, v_ovvv)
! VVVV
!call gen_v_spin(nV_m,nV_m,nV_m,nV_m, nV_S,nV_S,nV_S,nV_S, cc_list_vir_spin,cc_list_vir_spin,cc_list_vir_spin,cc_list_vir_spin, cc_nVab,cc_nVab,cc_nVab,cc_nVab, v_vvvv)
call wall_time(tf)
if (cc_dev) then
print*,'Load bi elec int:',tf-ti,'s'
endif
! Init of T
t1 = 0d0
call guess_t1(cc_nOab,cc_nVab,f_o,f_v,cc_spin_f_ov,t1)
call guess_t2(cc_nOab,cc_nVab,f_o,f_v,v_oovv,t2)
call guess_t2(cc_nOab,cc_nVab,f_o,f_v,cc_spin_v_oovv,t2)
call compute_tau_spin(cc_nOab,cc_nVab,t1,t2,tau)
call compute_tau_t_spin(cc_nOab,cc_nVab,t1,t2,tau_t)
call det_energy(psi_det(1,1,cc_ref),uncorr_energy)
print*,'Det energy', uncorr_energy
call ccsd_energy_spin(cc_nOab,cc_nVab,t1,t2,cc_spin_F_ov,cc_spin_v_oovv,energy)
print*,'guess energy', uncorr_energy+energy, energy
! Loop init
nb_iter = 0
not_converged = .True.
@ -137,11 +78,6 @@ subroutine run_ccsd_spin_orb
max_r1 = 0d0
max_r2 = 0d0
call det_energy(det,uncorr_energy)
print*,'Det energy', uncorr_energy
call ccsd_energy_spin(cc_nOab,cc_nVab,t1,t2,cc_spin_F_ov,v_oovv,energy)
print*,'guess energy', uncorr_energy+energy, energy
write(*,'(A77)') ' -----------------------------------------------------------------------------'
write(*,'(A77)') ' | It. | E(CCSD) (Ha) | Correlation (Ha) | Conv. T1 | Conv. T2 |'
write(*,'(A77)') ' -----------------------------------------------------------------------------'
@ -152,38 +88,16 @@ subroutine run_ccsd_spin_orb
do while (not_converged)
! Intermediates
call wall_time(tbi)
call wall_time(ti)
call compute_cF_oo(cc_nOab,cc_nVab,t1,tau_t,cc_spin_F_oo,cc_spin_F_ov,v_ooov,v_oovv,cF_oo)
call compute_cF_ov(cc_nOab,cc_nVab,t1,cc_spin_F_ov,v_oovv,cF_ov)
call compute_cF_vv(cc_nOab,cc_nVab,t1,tau_t,cc_spin_F_ov,cc_spin_F_vv,v_oovv,cF_vv)
call wall_time(tf)
if (cc_dev) then
print*,'Compute cFs:',tf-ti,'s'
endif
call compute_cF_oo(cc_nOab,cc_nVab,t1,tau_t,cc_spin_F_oo,cc_spin_F_ov,cc_spin_v_ooov,cc_spin_v_oovv,cF_oo)
call compute_cF_ov(cc_nOab,cc_nVab,t1,cc_spin_F_ov,cc_spin_v_oovv,cF_ov)
call compute_cF_vv(cc_nOab,cc_nVab,t1,tau_t,cc_spin_F_ov,cc_spin_F_vv,cc_spin_v_oovv,cF_vv)
call wall_time(ti)
call compute_cW_oooo(cc_nOab,cc_nVab,t1,t2,tau,v_oooo,v_ooov,v_oovv,cW_oooo)
call compute_cW_ovvo(cc_nOab,cc_nVab,t1,t2,tau,v_ovvo,v_oovo,v_oovv,cW_ovvo)
!call compute_cW_vvvv(cc_nOab,cc_nVab,t1,t2,tau,v_vvvv,v_vovv,v_oovv,cW_vvvv)
call wall_time(tf)
if (cc_dev) then
print*,'Compute cFs:',tf-ti,'s'
endif
call compute_cW_oooo(cc_nOab,cc_nVab,t1,t2,tau,cc_spin_v_oooo,cc_spin_v_ooov,cc_spin_v_oovv,cW_oooo)
call compute_cW_ovvo(cc_nOab,cc_nVab,t1,t2,tau,cc_spin_v_ovvo,cc_spin_v_oovo,cc_spin_v_oovv,cW_ovvo)
! Residuals
call wall_time(ti)
call compute_r1_spin(cc_nOab,cc_nVab,t1,t2,f_o,f_v,cc_spin_F_ov,cF_oo,cF_ov,cF_vv,v_oovo,v_ovov,r1)
call wall_time(tf)
if (cc_dev) then
print*,'Compute r1:',tf-ti,'s'
endif
call wall_time(ti)
call compute_r2_spin(cc_nOab,cc_nVab,t1,t2,tau,f_o,f_v,cF_oo,cF_ov,cF_vv,cW_oooo,cW_ovvo,v_ovoo,v_oovv,v_ovvo,r2)
call wall_time(tf)
if (cc_dev) then
print*,'Compute r2:',tf-ti,'s'
endif
call compute_r1_spin(cc_nOab,cc_nVab,t1,t2,f_o,f_v,cc_spin_F_ov,cF_oo,cF_ov,cF_vv,cc_spin_v_oovo,cc_spin_v_ovov,r1)
call compute_r2_spin(cc_nOab,cc_nVab,t1,t2,tau,f_o,f_v,cF_oo,cF_ov,cF_vv,cW_oooo,cW_ovvo,cc_spin_v_ovoo,cc_spin_v_oovv,cc_spin_v_ovvo,r2)
! Max elements in the residuals
max_r1 = maxval(abs(r1(:,:)))
@ -213,7 +127,7 @@ subroutine run_ccsd_spin_orb
endif
! Print
call ccsd_energy_spin(cc_nOab,cc_nVab,t1,t2,cc_spin_F_ov,v_oovv,energy)
call ccsd_energy_spin(cc_nOab,cc_nVab,t1,t2,cc_spin_F_ov,cc_spin_v_oovv,energy)
call wall_time(tfi)
write(*,'(A3,I6,A3,F18.12,A3,F16.12,A3,ES10.2,A3,ES10.2,A2)') ' | ',nb_iter,' | ', &
@ -258,25 +172,13 @@ subroutine run_ccsd_spin_orb
deallocate(r1,r2)
deallocate(cF_oo,cF_ov,cF_vv)
deallocate(cW_oooo,cW_ovvo)!,cW_vvvv)
deallocate(v_oooo)
deallocate(v_ovoo,v_oovo)
deallocate(v_ovvo,v_ovov,v_oovv)
double precision :: t_corr
t_corr = 0.d0
if (cc_par_t .and. elec_alpha_num +elec_beta_num > 2) then
print*,'CCSD(T) calculation...'
call wall_time(ta)
!allocate(v_vvvo(cc_nVab,cc_nVab,cc_nVab,cc_nOab))
!call gen_v_spin(cc_nV_m,cc_nV_m,cc_nV_m,cc_nO_m, &
! cc_nV_S,cc_nV_S,cc_nV_S,cc_nO_S, &
! cc_list_vir_spin,cc_list_vir_spin,cc_list_vir_spin,cc_list_occ_spin, &
! cc_nVab,cc_nVab,cc_nVab,cc_nOab, v_vvvo)
!call ccsd_par_t_spin(cc_nOab,cc_nVab,t1,t2,f_o,f_v,cc_spin_f_ov,v_ooov,v_vvoo,v_vvvo,t_corr)
call ccsd_par_t_spin_v2(cc_nOab,cc_nVab,t1,t2,f_o,f_v,cc_spin_f_ov,v_ooov,v_vvoo,t_corr)
!print*,'Working on it...'
!call abort
call ccsd_par_t_spin_v2(cc_nOab,cc_nVab,t1,t2,f_o,f_v,cc_spin_f_ov,cc_spin_v_ooov,cc_spin_v_vvoo,t_corr)
call wall_time(tb)
print*,'Done'
print*,'Time: ',tb-ta, ' s'
@ -290,9 +192,7 @@ subroutine run_ccsd_spin_orb
call save_energy(uncorr_energy + energy, t_corr)
deallocate(f_o,f_v)
deallocate(v_ooov,v_vvoo,t1,t2)
!deallocate(v_ovvv,v_vvvo,v_vovv)
!deallocate(v_vvvv)
deallocate(t1,t2)
end

101
src/utils_cc/mo_integrals_cc.irp.f
View File

@ -227,6 +227,19 @@ BEGIN_PROVIDER [double precision, cc_space_v_oooo, (cc_nOa, cc_nOa, cc_nOa, cc_n
END_PROVIDER
BEGIN_PROVIDER [double precision, cc_spin_v_oooo, (cc_nOab, cc_nOab, cc_nOab, cc_nOab)]
implicit none
!TODO
call gen_v_spin(cc_nO_m,cc_nO_m,cc_nO_m,cc_nO_m, &
cc_nO_S,cc_nO_S,cc_nO_S,cc_nO_S, &
cc_list_occ_spin,cc_list_occ_spin,cc_list_occ_spin,cc_list_occ_spin, &
cc_nOab,cc_nOab,cc_nOab,cc_nOab, &
cc_spin_v_oooo)
END_PROVIDER
! vooo
BEGIN_PROVIDER [double precision, cc_space_v_vooo, (cc_nVa, cc_nOa, cc_nOa, cc_nOa)]
@ -305,6 +318,17 @@ BEGIN_PROVIDER [double precision, cc_space_v_ovoo, (cc_nOa, cc_nVa, cc_nOa, cc_n
END_PROVIDER
BEGIN_PROVIDER [ double precision, cc_spin_v_ovoo, (cc_nOab,cc_nVab,cc_nOab,cc_nOab)]
implicit none
call gen_v_spin(cc_nO_m,cc_nV_m,cc_nO_m,cc_nO_m, &
cc_nO_S,cc_nV_S,cc_nO_S,cc_nO_S, &
cc_list_occ_spin,cc_list_vir_spin,cc_list_occ_spin,cc_list_occ_spin, &
cc_nOab,cc_nVab,cc_nOab,cc_nOab, &
cc_spin_v_ovoo)
END_PROVIDER
! oovo
BEGIN_PROVIDER [double precision, cc_space_v_oovo, (cc_nOa, cc_nOa, cc_nVa, cc_nOa)]
@ -339,6 +363,17 @@ BEGIN_PROVIDER [double precision, cc_space_v_oovo, (cc_nOa, cc_nOa, cc_nVa, cc_n
END_PROVIDER
BEGIN_PROVIDER [ double precision, cc_spin_v_oovo, (cc_nOab,cc_nOab,cc_nVab,cc_nOab)]
implicit none
call gen_v_spin(cc_nO_m,cc_nO_m,cc_nV_m,cc_nO_m, &
cc_nO_S,cc_nO_S,cc_nV_S,cc_nO_S, &
cc_list_occ_spin,cc_list_occ_spin,cc_list_vir_spin,cc_list_occ_spin, &
cc_nOab,cc_nOab,cc_nVab,cc_nOab, &
cc_spin_v_oovo)
END_PROVIDER
! ooov
BEGIN_PROVIDER [double precision, cc_space_v_ooov, (cc_nOa, cc_nOa, cc_nOa, cc_nVa)]
@ -373,6 +408,17 @@ BEGIN_PROVIDER [double precision, cc_space_v_ooov, (cc_nOa, cc_nOa, cc_nOa, cc_n
END_PROVIDER
BEGIN_PROVIDER [ double precision, cc_spin_v_ooov, (cc_nOab,cc_nOab,cc_nOab,cc_nVab)]
implicit none
call gen_v_spin(cc_nO_m,cc_nO_m,cc_nO_m,cc_nV_m, &
cc_nO_S,cc_nO_S,cc_nO_S,cc_nV_S, &
cc_list_occ_spin,cc_list_occ_spin,cc_list_occ_spin,cc_list_vir_spin, &
cc_nOab,cc_nOab,cc_nOab,cc_nVab, &
cc_spin_v_ooov)
END_PROVIDER
! vvoo
BEGIN_PROVIDER [double precision, cc_space_v_vvoo, (cc_nVa, cc_nVa, cc_nOa, cc_nOa)]
@ -416,6 +462,18 @@ BEGIN_PROVIDER [double precision, cc_space_v_vvoo, (cc_nVa, cc_nVa, cc_nOa, cc_n
END_PROVIDER
BEGIN_PROVIDER [ double precision, cc_spin_v_vvoo, (cc_nVab,cc_nVab,cc_nOab,cc_nOab)]
implicit none
call gen_v_spin(cc_nV_m,cc_nV_m,cc_nO_m,cc_nO_m, &
cc_nV_S,cc_nV_S,cc_nO_S,cc_nO_S, &
cc_list_vir_spin,cc_list_vir_spin,cc_list_occ_spin,cc_list_occ_spin, &
cc_nVab,cc_nVab,cc_nOab,cc_nOab, &
cc_spin_v_vvoo)
END_PROVIDER
! vovo
BEGIN_PROVIDER [double precision, cc_space_v_vovo, (cc_nVa, cc_nOa, cc_nVa, cc_nOa)]
@ -527,6 +585,16 @@ BEGIN_PROVIDER [double precision, cc_space_v_ovvo, (cc_nOa, cc_nVa, cc_nVa, cc_n
END_PROVIDER
BEGIN_PROVIDER [ double precision, cc_spin_v_ovvo, (cc_nOab,cc_nVab,cc_nVab,cc_nOab) ]
implicit none
call gen_v_spin(cc_nO_m,cc_nV_m,cc_nV_m,cc_nO_m, &
cc_nO_S,cc_nV_S,cc_nV_S,cc_nO_S, &
cc_list_occ_spin,cc_list_vir_spin,cc_list_vir_spin,cc_list_occ_spin, &
cc_nOab,cc_nVab,cc_nVab,cc_nOab, &
cc_spin_v_ovvo)
END_PROVIDER
! ovov
BEGIN_PROVIDER [double precision, cc_space_v_ovov, (cc_nOa, cc_nVa, cc_nOa, cc_nVa)]
@ -561,6 +629,16 @@ BEGIN_PROVIDER [double precision, cc_space_v_ovov, (cc_nOa, cc_nVa, cc_nOa, cc_n
END_PROVIDER
BEGIN_PROVIDER [ double precision, cc_spin_v_ovov, (cc_nOab,cc_nVab,cc_nOab,cc_nVab) ]
implicit none
call gen_v_spin(cc_nO_m,cc_nV_m,cc_nO_m,cc_nV_m, &
cc_nO_S,cc_nV_S,cc_nO_S,cc_nV_S, &
cc_list_occ_spin,cc_list_vir_spin,cc_list_occ_spin,cc_list_vir_spin, &
cc_nOab,cc_nVab,cc_nOab,cc_nVab, &
cc_spin_v_ovov)
END_PROVIDER
! oovv
BEGIN_PROVIDER [double precision, cc_space_v_oovv, (cc_nOa, cc_nOa, cc_nVa, cc_nVa)]
@ -595,6 +673,16 @@ BEGIN_PROVIDER [double precision, cc_space_v_oovv, (cc_nOa, cc_nOa, cc_nVa, cc_n
END_PROVIDER
BEGIN_PROVIDER [ double precision, cc_spin_v_oovv, (cc_nOab,cc_nOab,cc_nVab,cc_nVab) ]
implicit none
call gen_v_spin(cc_nO_m,cc_nO_m,cc_nV_m,cc_nV_m, &
cc_nO_S,cc_nO_S,cc_nV_S,cc_nV_S, &
cc_list_occ_spin,cc_list_occ_spin,cc_list_vir_spin,cc_list_vir_spin, &
cc_nOab,cc_nOab,cc_nVab,cc_nVab, &
cc_spin_v_oovv)
END_PROVIDER
! vvvo
BEGIN_PROVIDER [double precision, cc_space_v_vvvo, (cc_nVa, cc_nVa, cc_nVa, cc_nOa)]
@ -625,6 +713,7 @@ BEGIN_PROVIDER [double precision, cc_space_v_vovv, (cc_nVa, cc_nOa, cc_nVa, cc_n
END_PROVIDER
! ovvv
BEGIN_PROVIDER [double precision, cc_space_v_ovvv, (cc_nOa, cc_nVa, cc_nVa, cc_nVa)]
@ -677,6 +766,18 @@ BEGIN_PROVIDER [double precision, cc_space_v_oo_chol, (cholesky_mo_num, cc_nOa,
END_PROVIDER
BEGIN_PROVIDER [double precision, cc_spin_v_oo_chol, (cholesky_mo_num, cc_nOab, cc_nOab)]
implicit none
integer :: list_occ(cc_nOab)
list_occ(1:cc_nOa) = cc_list_occ_spin(1:cc_nOa,1)
list_occ(cc_nOa+1:cc_nOab) = cc_list_occ_spin(1:cc_nOb,2)
call gen_v_space_chol(cc_nOab, cc_nOab, list_occ, list_occ, &
cc_spin_v_oo_chol, cholesky_mo_num)
END_PROVIDER
! ppqq
BEGIN_PROVIDER [double precision, cc_space_v_ppqq, (cc_n_mo, cc_n_mo)]