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Starting optimization of open-shell ccsd

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This commit is contained in:
Anthony Scemama 2025-02-04 14:49:39 +01:00
parent dc75f49500
commit 0647a9db5f
4 changed files with 229 additions and 238 deletions
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5
src/ccsd/ccsd_space_orb.irp.f
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@ -1,9 +1,10 @@
! Code
program ccsd program ccsd
implicit none implicit none
BEGIN_DOC
! Closed-shell CCSD
END_DOC
read_wf = .True. read_wf = .True.
touch read_wf touch read_wf

2
src/ccsd/ccsd_spin_orb.irp.f
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@ -1,5 +1,3 @@
! Prog
program ccsd program ccsd
implicit none implicit none

172
src/ccsd/ccsd_spin_orb_sub.irp.f
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@ -11,9 +11,9 @@ subroutine run_ccsd_spin_orb
double precision, allocatable :: t1(:,:), t2(:,:,:,:), tau(:,:,:,:), tau_t(:,:,:,:) double precision, allocatable :: t1(:,:), t2(:,:,:,:), tau(:,:,:,:), tau_t(:,:,:,:)
double precision, allocatable :: r1(:,:), r2(:,:,:,:) double precision, allocatable :: r1(:,:), r2(:,:,:,:)
double precision, allocatable :: cF_oo(:,:), cF_ov(:,:), cF_vv(:,:) double precision, allocatable :: cF_oo(:,:), cF_ov(:,:), cF_vv(:,:)
double precision, allocatable :: cW_oooo(:,:,:,:), cW_ovvo(:,:,:,:), cW_vvvv(:,:,:,:) double precision, allocatable :: cW_oooo(:,:,:,:), cW_ovvo(:,:,:,:) !, cW_vvvv(:,:,:,:)
double precision, allocatable :: f_oo(:,:), f_ov(:,:), f_vv(:,:), f_o(:), f_v(:) double precision, allocatable :: f_o(:), f_v(:)
double precision, allocatable :: v_oooo(:,:,:,:), v_vooo(:,:,:,:), v_ovoo(:,:,:,:) double precision, allocatable :: v_oooo(:,:,:,:), v_vooo(:,:,:,:), v_ovoo(:,:,:,:)
double precision, allocatable :: v_oovo(:,:,:,:), v_ooov(:,:,:,:), v_vvoo(:,:,:,:) double precision, allocatable :: v_oovo(:,:,:,:), v_ooov(:,:,:,:), v_vvoo(:,:,:,:)
double precision, allocatable :: v_vovo(:,:,:,:), v_voov(:,:,:,:), v_ovvo(:,:,:,:) double precision, allocatable :: v_vovo(:,:,:,:), v_voov(:,:,:,:), v_ovvo(:,:,:,:)
@ -24,8 +24,7 @@ subroutine run_ccsd_spin_orb
double precision, allocatable :: all_err(:,:), all_t(:,:) double precision, allocatable :: all_err(:,:), all_t(:,:)
logical :: not_converged logical :: not_converged
integer, allocatable :: list_occ(:,:), list_vir(:,:) integer :: nOa,nOb,nVa,nVb,nO_m,nV_m,nO_S(2),nV_S(2),n_spin(4)
integer :: nO,nV,nOa,nOb,nVa,nVb,nO_m,nV_m,nO_S(2),nV_S(2),n_spin(4)
integer :: nb_iter, i,j,a,b 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 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) integer(bit_kind) :: det(N_int,2)
@ -41,12 +40,6 @@ subroutine run_ccsd_spin_orb
nVa = cc_nVa !n_spin(3) nVa = cc_nVa !n_spin(3)
nVb = cc_nVb !n_spin(4) nVb = cc_nVb !n_spin(4)
! Total number of occ/vir spin orb
nO = cc_nOab !nOa + nOb
nV = cc_nVab !nVa + nVb
! Debug
!print*,nO,nV
! Number of occ/vir spin orb per spin ! Number of occ/vir spin orb per spin
nO_S = cc_nO_S !(/nOa,nOb/) nO_S = cc_nO_S !(/nOa,nOb/)
nV_S = cc_nV_S !(/nVa,nVb/) nV_S = cc_nV_S !(/nVa,nVb/)
@ -59,89 +52,71 @@ subroutine run_ccsd_spin_orb
! Debug ! Debug
!print*,nO_m,nV_m !print*,nO_m,nV_m
allocate(list_occ(nO_m,2), list_vir(nV_m,2))
list_occ = cc_list_occ_spin
list_vir = cc_list_vir_spin
! Debug
!call extract_list_orb_spin(det,nO_m,nV_m,list_occ,list_vir)
!print*,list_occ(:,1)
!print*,list_occ(:,2)
!print*,list_vir(:,1)
!print*,list_vir(:,2)
! Allocation ! Allocation
allocate(t1(nO,nV), t2(nO,nO,nV,nV), tau(nO,nO,nV,nV), tau_t(nO,nO,nV,nV)) 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(nO,nV), r2(nO,nO,nV,nV)) allocate(r1(cc_nOab,cc_nVab), r2(cc_nOab,cc_nOab,cc_nVab,cc_nVab))
allocate(cF_oo(nO,nO), cF_ov(nO,nV), cF_vv(nV,nV)) allocate(cF_oo(cc_nOab,cc_nOab), cF_ov(cc_nOab,cc_nVab), cF_vv(cc_nVab,cc_nVab))
allocate(cW_oooo(nO,nO,nO,nO), cW_ovvo(nO,nV,nV,nO))!, cW_vvvv(nV,nV,nV,nV)) 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(nO,nO,nO,nO)) allocate(v_oooo(cc_nOab,cc_nOab,cc_nOab,cc_nOab))
!allocate(v_vooo(nV,nO,nO,nO)) !allocate(v_vooo(cc_nVab,cc_nOab,cc_nOab,cc_nOab))
allocate(v_ovoo(nO,nV,nO,nO)) allocate(v_ovoo(cc_nOab,cc_nVab,cc_nOab,cc_nOab))
allocate(v_oovo(nO,nO,nV,nO)) allocate(v_oovo(cc_nOab,cc_nOab,cc_nVab,cc_nOab))
allocate(v_ooov(nO,nO,nO,nV)) allocate(v_ooov(cc_nOab,cc_nOab,cc_nOab,cc_nVab))
allocate(v_vvoo(nV,nV,nO,nO)) allocate(v_vvoo(cc_nVab,cc_nVab,cc_nOab,cc_nOab))
!allocate(v_vovo(nV,nO,nV,nO)) !allocate(v_vovo(cc_nVab,cc_nOab,cc_nVab,cc_nOab))
!allocate(v_voov(nV,nO,nO,nV)) !allocate(v_voov(cc_nVab,cc_nOab,cc_nOab,cc_nVab))
allocate(v_ovvo(nO,nV,nV,nO)) allocate(v_ovvo(cc_nOab,cc_nVab,cc_nVab,cc_nOab))
allocate(v_ovov(nO,nV,nO,nV)) allocate(v_ovov(cc_nOab,cc_nVab,cc_nOab,cc_nVab))
allocate(v_oovv(nO,nO,nV,nV)) allocate(v_oovv(cc_nOab,cc_nOab,cc_nVab,cc_nVab))
!allocate(v_vvvo(nV,nV,nV,nO)) !allocate(v_vvvo(cc_nVab,cc_nVab,cc_nVab,cc_nOab))
!allocate(v_vvov(nV,nV,nO,nV)) !allocate(v_vvov(cc_nVab,cc_nVab,cc_nOab,cc_nVab))
!allocate(v_vovv(nV,nO,nV,nV)) !allocate(v_vovv(cc_nVab,cc_nOab,cc_nVab,cc_nVab))
!allocate(v_ovvv(nO,nV,nV,nV)) !allocate(v_ovvv(cc_nOab,cc_nVab,cc_nVab,cc_nVab))
!allocate(v_vvvv(nV,nV,nV,nV)) !allocate(v_vvvv(cc_nVab,cc_nVab,cc_nVab,cc_nVab))
allocate(f_o(nO), f_v(nV)) allocate(f_o(cc_nOab), f_v(cc_nVab))
allocate(f_oo(nO, nO))
allocate(f_ov(nO, nV))
allocate(f_vv(nV, nV))
! Allocation for the diis ! Allocation for the diis
if (cc_update_method == 'diis') then if (cc_update_method == 'diis') then
allocate(all_err(nO*nV+nO*nO*nV*nV,cc_diis_depth), all_t(nO*nV+nO*nO*nV*nV,cc_diis_depth)) allocate(all_err(cc_nOab*cc_nVab+cc_nOab*cc_nOab*cc_nVab*cc_nVab,cc_diis_depth), all_t(cc_nOab*cc_nVab+cc_nOab*cc_nOab*cc_nVab*cc_nVab,cc_diis_depth))
all_err = 0d0 all_err = 0d0
all_t = 0d0 all_t = 0d0
endif endif
! Fock elements
call gen_f_spin(det, nO_m,nO_m, nO_S,nO_S, list_occ,list_occ, nO,nO, f_oo)
call gen_f_spin(det, nO_m,nV_m, nO_S,nV_S, list_occ,list_vir, nO,nV, f_ov)
call gen_f_spin(det, nV_m,nV_m, nV_S,nV_S, list_vir,list_vir, nV,nV, f_vv)
! Diag elements ! Diag elements
do i = 1, nO do i = 1, cc_nOab
f_o(i) = f_oo(i,i) f_o(i) = cc_spin_f_oo(i,i)
enddo enddo
do i = 1, nV do i = 1, cc_nVab
f_v(i) = f_vv(i,i) f_v(i) = cc_spin_f_vv(i,i)
enddo enddo
! Bi electronic integrals from list ! Bi electronic integrals from list
call wall_time(ti) call wall_time(ti)
! OOOO ! OOOO
call gen_v_spin(nO_m,nO_m,nO_m,nO_m, nO_S,nO_S,nO_S,nO_S, list_occ,list_occ,list_occ,list_occ, nO,nO,nO,nO, v_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 ! OOO V
!call gen_v_spin(nV_m,nO_m,nO_m,nO_m, nV_S,nO_S,nO_S,nO_S, list_vir,list_occ,list_occ,list_occ, nV,nO,nO,nO, v_vooo) !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, list_occ,list_vir,list_occ,list_occ, nO,nV,nO,nO, v_ovoo) 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, list_occ,list_occ,list_vir,list_occ, nO,nO,nV,nO, v_oovo) 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, list_occ,list_occ,list_occ,list_vir, nO,nO,nO,nV, v_ooov) 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 ! OO VV
call gen_v_spin(nV_m,nV_m,nO_m,nO_m, nV_S,nV_S,nO_S,nO_S, list_vir,list_vir,list_occ,list_occ, nV,nV,nO,nO, v_vvoo) 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, list_vir,list_occ,list_vir,list_occ, nV,nO,nV,nO, v_vovo) !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, list_vir,list_occ,list_occ,list_vir, nV,nO,nO,nV, v_voov) !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, list_occ,list_vir,list_vir,list_occ, nO,nV,nV,nO, v_ovvo) 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, list_occ,list_vir,list_occ,list_vir, nO,nV,nO,nV, v_ovov) 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, list_occ,list_occ,list_vir,list_vir, nO,nO,nV,nV, v_oovv) 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 ! O VVV
!call gen_v_spin(nV_m,nV_m,nV_m,nO_m, nV_S,nV_S,nV_S,nO_S, list_vir,list_vir,list_vir,list_occ, nV,nV,nV,nO, v_vvvo) !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, list_vir,list_vir,list_occ,list_vir, nV,nV,nO,nV, v_vvov) !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, list_vir,list_occ,list_vir,list_vir, nV,nO,nV,nV, v_vovv) !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, list_occ,list_vir,list_vir,list_vir, nO,nV,nV,nV, v_ovvv) !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 ! VVVV
!call gen_v_spin(nV_m,nV_m,nV_m,nV_m, nV_S,nV_S,nV_S,nV_S, list_vir,list_vir,list_vir,list_vir, nV,nV,nV,nV, v_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) call wall_time(tf)
if (cc_dev) then if (cc_dev) then
print*,'Load bi elec int:',tf-ti,'s' print*,'Load bi elec int:',tf-ti,'s'
@ -149,10 +124,10 @@ subroutine run_ccsd_spin_orb
! Init of T ! Init of T
t1 = 0d0 t1 = 0d0
call guess_t1(nO,nV,f_o,f_v,f_ov,t1) call guess_t1(cc_nOab,cc_nVab,f_o,f_v,cc_spin_f_ov,t1)
call guess_t2(nO,nV,f_o,f_v,v_oovv,t2) call guess_t2(cc_nOab,cc_nVab,f_o,f_v,v_oovv,t2)
call compute_tau_spin(nO,nV,t1,t2,tau) call compute_tau_spin(cc_nOab,cc_nVab,t1,t2,tau)
call compute_tau_t_spin(nO,nV,t1,t2,tau_t) call compute_tau_t_spin(cc_nOab,cc_nVab,t1,t2,tau_t)
! Loop init ! Loop init
nb_iter = 0 nb_iter = 0
@ -164,7 +139,7 @@ subroutine run_ccsd_spin_orb
call det_energy(det,uncorr_energy) call det_energy(det,uncorr_energy)
print*,'Det energy', uncorr_energy print*,'Det energy', uncorr_energy
call ccsd_energy_spin(nO,nV,t1,t2,F_ov,v_oovv,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 print*,'guess energy', uncorr_energy+energy, energy
write(*,'(A77)') ' -----------------------------------------------------------------------------' write(*,'(A77)') ' -----------------------------------------------------------------------------'
@ -179,18 +154,18 @@ subroutine run_ccsd_spin_orb
! Intermediates ! Intermediates
call wall_time(tbi) call wall_time(tbi)
call wall_time(ti) call wall_time(ti)
call compute_cF_oo(nO,nV,t1,tau_t,F_oo,F_ov,v_ooov,v_oovv,cF_oo) 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(nO,nV,t1,F_ov,v_oovv,cF_ov) call compute_cF_ov(cc_nOab,cc_nVab,t1,cc_spin_F_ov,v_oovv,cF_ov)
call compute_cF_vv(nO,nV,t1,tau_t,F_ov,F_vv,v_oovv,cF_vv) 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) call wall_time(tf)
if (cc_dev) then if (cc_dev) then
print*,'Compute cFs:',tf-ti,'s' print*,'Compute cFs:',tf-ti,'s'
endif endif
call wall_time(ti) call wall_time(ti)
call compute_cW_oooo(nO,nV,t1,t2,tau,v_oooo,v_ooov,v_oovv,cW_oooo) call compute_cW_oooo(cc_nOab,cc_nVab,t1,t2,tau,v_oooo,v_ooov,v_oovv,cW_oooo)
call compute_cW_ovvo(nO,nV,t1,t2,tau,v_ovvo,v_oovo,v_oovv,cW_ovvo) call compute_cW_ovvo(cc_nOab,cc_nVab,t1,t2,tau,v_ovvo,v_oovo,v_oovv,cW_ovvo)
!call compute_cW_vvvv(nO,nV,t1,t2,tau,v_vvvv,v_vovv,v_oovv,cW_vvvv) !call compute_cW_vvvv(cc_nOab,cc_nVab,t1,t2,tau,v_vvvv,v_vovv,v_oovv,cW_vvvv)
call wall_time(tf) call wall_time(tf)
if (cc_dev) then if (cc_dev) then
print*,'Compute cFs:',tf-ti,'s' print*,'Compute cFs:',tf-ti,'s'
@ -198,13 +173,13 @@ subroutine run_ccsd_spin_orb
! Residuals ! Residuals
call wall_time(ti) call wall_time(ti)
call compute_r1_spin(nO,nV,t1,t2,f_o,f_v,F_ov,cF_oo,cF_ov,cF_vv,v_oovo,v_ovov,r1) 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) call wall_time(tf)
if (cc_dev) then if (cc_dev) then
print*,'Compute r1:',tf-ti,'s' print*,'Compute r1:',tf-ti,'s'
endif endif
call wall_time(ti) call wall_time(ti)
call compute_r2_spin(nO,nV,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 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) call wall_time(tf)
if (cc_dev) then if (cc_dev) then
print*,'Compute r2:',tf-ti,'s' print*,'Compute r2:',tf-ti,'s'
@ -218,27 +193,27 @@ subroutine run_ccsd_spin_orb
call wall_time(ti) call wall_time(ti)
! Update ! Update
if (cc_update_method == 'diis') then if (cc_update_method == 'diis') then
!call update_t_ccsd(nO,nV,nb_iter,f_o,f_v,r1,r2,t1,t2,all_err1,all_err2,all_t1,all_t2) !call update_t_ccsd(cc_nOab,cc_nVab,nb_iter,f_o,f_v,r1,r2,t1,t2,all_err1,all_err2,all_t1,all_t2)
!call update_t_ccsd_diis(nO,nV,nb_iter,f_o,f_v,r1,r2,t1,t2,all_err1,all_err2,all_t1,all_t2) !call update_t_ccsd_diis(cc_nOab,cc_nVab,nb_iter,f_o,f_v,r1,r2,t1,t2,all_err1,all_err2,all_t1,all_t2)
call update_t_ccsd_diis_v3(nO,nV,nb_iter,f_o,f_v,r1,r2,t1,t2,all_err,all_t) call update_t_ccsd_diis_v3(cc_nOab,cc_nVab,nb_iter,f_o,f_v,r1,r2,t1,t2,all_err,all_t)
! Standard update as T = T - Delta ! Standard update as T = T - Delta
elseif (cc_update_method == 'none') then elseif (cc_update_method == 'none') then
call update_t1(nO,nV,f_o,f_v,r1,t1) call update_t1(cc_nOab,cc_nVab,f_o,f_v,r1,t1)
call update_t2(nO,nV,f_o,f_v,r2,t2) call update_t2(cc_nOab,cc_nVab,f_o,f_v,r2,t2)
else else
print*,'Unkonw cc_method_method: '//cc_update_method print*,'Unkonw cc_method_method: '//cc_update_method
endif endif
call compute_tau_spin(nO,nV,t1,t2,tau) call compute_tau_spin(cc_nOab,cc_nVab,t1,t2,tau)
call compute_tau_t_spin(nO,nV,t1,t2,tau_t) call compute_tau_t_spin(cc_nOab,cc_nVab,t1,t2,tau_t)
call wall_time(tf) call wall_time(tf)
if (cc_dev) then if (cc_dev) then
print*,'Update:',tf-ti,'s' print*,'Update:',tf-ti,'s'
endif endif
! Print ! Print
call ccsd_energy_spin(nO,nV,t1,t2,F_ov,v_oovv,energy) call ccsd_energy_spin(cc_nOab,cc_nVab,t1,t2,cc_spin_F_ov,v_oovv,energy)
call wall_time(tfi) call wall_time(tfi)
write(*,'(A3,I6,A3,F18.12,A3,F16.12,A3,ES10.2,A3,ES10.2,A2)') ' | ',nb_iter,' | ', & write(*,'(A3,I6,A3,F18.12,A3,F16.12,A3,ES10.2,A3,ES10.2,A2)') ' | ',nb_iter,' | ', &
@ -270,8 +245,8 @@ subroutine run_ccsd_spin_orb
print*,'' print*,''
if (write_amplitudes) then if (write_amplitudes) then
call write_t1(nO,nV,t1) call write_t1(cc_nOab,cc_nVab,t1)
call write_t2(nO,nV,t2) call write_t2(cc_nOab,cc_nVab,t2)
call ezfio_set_utils_cc_io_amplitudes('Read') call ezfio_set_utils_cc_io_amplitudes('Read')
endif endif
@ -292,14 +267,14 @@ subroutine run_ccsd_spin_orb
if (cc_par_t .and. elec_alpha_num +elec_beta_num > 2) then if (cc_par_t .and. elec_alpha_num +elec_beta_num > 2) then
print*,'CCSD(T) calculation...' print*,'CCSD(T) calculation...'
call wall_time(ta) call wall_time(ta)
!allocate(v_vvvo(nV,nV,nV,nO)) !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, & !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_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_list_vir_spin,cc_list_vir_spin,cc_list_vir_spin,cc_list_occ_spin, &
! nV,nV,nV,nO, v_vvvo) ! cc_nVab,cc_nVab,cc_nVab,cc_nOab, v_vvvo)
!call ccsd_par_t_spin(nO,nV,t1,t2,f_o,f_v,f_ov,v_ooov,v_vvoo,v_vvvo,t_corr) !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(nO,nV,t1,t2,f_o,f_v,f_ov,v_ooov,v_vvoo,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...' !print*,'Working on it...'
!call abort !call abort
call wall_time(tb) call wall_time(tb)
@ -314,7 +289,7 @@ subroutine run_ccsd_spin_orb
call save_energy(uncorr_energy + energy, t_corr) call save_energy(uncorr_energy + energy, t_corr)
deallocate(f_oo,f_ov,f_vv,f_o,f_v) deallocate(f_o,f_v)
deallocate(v_ooov,v_vvoo,t1,t2) deallocate(v_ooov,v_vvoo,t1,t2)
!deallocate(v_ovvv,v_vvvo,v_vovv) !deallocate(v_ovvv,v_vvvo,v_vovv)
!deallocate(v_vvvv) !deallocate(v_vvvv)
@ -908,6 +883,7 @@ subroutine compute_r2_spin(nO,nV,t1,t2,tau,f_o,f_v,cF_oo,cF_ov,cF_vv,cW_oooo,cW_
! 0.5d0, tau , size(tau,1) * size(tau,2), & ! 0.5d0, tau , size(tau,1) * size(tau,2), &
! cW_vvvv, size(cW_vvvv,1) * size(cW_vvvv,2), & ! cW_vvvv, size(cW_vvvv,1) * size(cW_vvvv,2), &
! 1d0 , r2 , size(r2,1) * size(r2,2)) ! 1d0 , r2 , size(r2,1) * size(r2,2))
double precision :: ti,tf double precision :: ti,tf
call wall_time(ti) call wall_time(ti)
call use_cW_vvvf(nO,nV,t1,t2,tau,v_oovv,r2) call use_cW_vvvf(nO,nV,t1,t2,tau,v_oovv,r2)

16
src/utils_cc/mo_integrals_cc.irp.f
View File

@ -1006,6 +1006,22 @@ BEGIN_PROVIDER [double precision, cc_space_f_v, (cc_nVa)]
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, cc_spin_f_oo, (cc_nOab, cc_nOab)]
implicit none
call gen_f_spin(psi_det(1,1,cc_ref), cc_nO_m, cc_nO_m, cc_nO_S, cc_nO_S, cc_list_occ_spin, cc_list_occ_spin, cc_nOab, cc_nOab, cc_spin_f_oo)
END_PROVIDER
BEGIN_PROVIDER [ double precision, cc_spin_f_ov, (cc_nOab, cc_nVab)]
implicit none
call gen_f_spin(psi_det(1,1,cc_ref), cc_nO_m, cc_nV_m, cc_nO_S, cc_nV_S, cc_list_occ_spin, cc_list_vir_spin, cc_nOab, cc_nVab, cc_spin_f_ov)
END_PROVIDER
BEGIN_PROVIDER [ double precision, cc_spin_f_vv, (cc_nVab, cc_nVab)]
implicit none
call gen_f_spin(psi_det(1,1,cc_ref), cc_nV_m, cc_nV_m, cc_nV_S, cc_nV_S, cc_list_vir_spin, cc_list_vir_spin, cc_nVab, cc_nVab, cc_spin_f_vv)
END_PROVIDER
! Shift ! Shift
subroutine shift_idx_spin(s,n_S,shift) subroutine shift_idx_spin(s,n_S,shift)