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Starting optimization of open-shell ccsd
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@ -1,9 +1,10 @@
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! Code
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program ccsd
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implicit none
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BEGIN_DOC
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! Closed-shell CCSD
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END_DOC
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read_wf = .True.
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touch read_wf
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@ -1,5 +1,3 @@
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! Prog
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program ccsd
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implicit none
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@ -11,9 +11,9 @@ subroutine run_ccsd_spin_orb
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double precision, allocatable :: t1(:,:), t2(:,:,:,:), tau(:,:,:,:), tau_t(:,:,:,:)
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double precision, allocatable :: r1(:,:), r2(:,:,:,:)
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double precision, allocatable :: cF_oo(:,:), cF_ov(:,:), cF_vv(:,:)
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double precision, allocatable :: cW_oooo(:,:,:,:), cW_ovvo(:,:,:,:), cW_vvvv(:,:,:,:)
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double precision, allocatable :: cW_oooo(:,:,:,:), cW_ovvo(:,:,:,:) !, cW_vvvv(:,:,:,:)
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double precision, allocatable :: f_oo(:,:), f_ov(:,:), f_vv(:,:), f_o(:), f_v(:)
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double precision, allocatable :: f_o(:), f_v(:)
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double precision, allocatable :: v_oooo(:,:,:,:), v_vooo(:,:,:,:), v_ovoo(:,:,:,:)
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double precision, allocatable :: v_oovo(:,:,:,:), v_ooov(:,:,:,:), v_vvoo(:,:,:,:)
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double precision, allocatable :: v_vovo(:,:,:,:), v_voov(:,:,:,:), v_ovvo(:,:,:,:)
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@ -24,8 +24,7 @@ subroutine run_ccsd_spin_orb
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double precision, allocatable :: all_err(:,:), all_t(:,:)
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logical :: not_converged
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integer, allocatable :: list_occ(:,:), list_vir(:,:)
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integer :: nO,nV,nOa,nOb,nVa,nVb,nO_m,nV_m,nO_S(2),nV_S(2),n_spin(4)
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integer :: nOa,nOb,nVa,nVb,nO_m,nV_m,nO_S(2),nV_S(2),n_spin(4)
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integer :: nb_iter, i,j,a,b
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double precision :: uncorr_energy, energy, max_r, max_r1, max_r2, cc, ta, tb,ti,tf,tbi,tfi
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integer(bit_kind) :: det(N_int,2)
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@ -41,12 +40,6 @@ subroutine run_ccsd_spin_orb
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nVa = cc_nVa !n_spin(3)
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nVb = cc_nVb !n_spin(4)
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! Total number of occ/vir spin orb
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nO = cc_nOab !nOa + nOb
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nV = cc_nVab !nVa + nVb
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! Debug
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!print*,nO,nV
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! Number of occ/vir spin orb per spin
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nO_S = cc_nO_S !(/nOa,nOb/)
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nV_S = cc_nV_S !(/nVa,nVb/)
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@ -59,89 +52,71 @@ subroutine run_ccsd_spin_orb
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! Debug
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!print*,nO_m,nV_m
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allocate(list_occ(nO_m,2), list_vir(nV_m,2))
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list_occ = cc_list_occ_spin
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list_vir = cc_list_vir_spin
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! Debug
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!call extract_list_orb_spin(det,nO_m,nV_m,list_occ,list_vir)
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!print*,list_occ(:,1)
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!print*,list_occ(:,2)
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!print*,list_vir(:,1)
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!print*,list_vir(:,2)
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! Allocation
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allocate(t1(nO,nV), t2(nO,nO,nV,nV), tau(nO,nO,nV,nV), tau_t(nO,nO,nV,nV))
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allocate(r1(nO,nV), r2(nO,nO,nV,nV))
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allocate(cF_oo(nO,nO), cF_ov(nO,nV), cF_vv(nV,nV))
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allocate(cW_oooo(nO,nO,nO,nO), cW_ovvo(nO,nV,nV,nO))!, cW_vvvv(nV,nV,nV,nV))
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allocate(v_oooo(nO,nO,nO,nO))
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!allocate(v_vooo(nV,nO,nO,nO))
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allocate(v_ovoo(nO,nV,nO,nO))
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allocate(v_oovo(nO,nO,nV,nO))
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allocate(v_ooov(nO,nO,nO,nV))
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allocate(v_vvoo(nV,nV,nO,nO))
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!allocate(v_vovo(nV,nO,nV,nO))
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!allocate(v_voov(nV,nO,nO,nV))
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allocate(v_ovvo(nO,nV,nV,nO))
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allocate(v_ovov(nO,nV,nO,nV))
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allocate(v_oovv(nO,nO,nV,nV))
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!allocate(v_vvvo(nV,nV,nV,nO))
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!allocate(v_vvov(nV,nV,nO,nV))
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!allocate(v_vovv(nV,nO,nV,nV))
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!allocate(v_ovvv(nO,nV,nV,nV))
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!allocate(v_vvvv(nV,nV,nV,nV))
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allocate(f_o(nO), f_v(nV))
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allocate(f_oo(nO, nO))
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allocate(f_ov(nO, nV))
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allocate(f_vv(nV, nV))
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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))
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allocate(r1(cc_nOab,cc_nVab), r2(cc_nOab,cc_nOab,cc_nVab,cc_nVab))
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allocate(cF_oo(cc_nOab,cc_nOab), cF_ov(cc_nOab,cc_nVab), cF_vv(cc_nVab,cc_nVab))
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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))
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allocate(v_oooo(cc_nOab,cc_nOab,cc_nOab,cc_nOab))
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!allocate(v_vooo(cc_nVab,cc_nOab,cc_nOab,cc_nOab))
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allocate(v_ovoo(cc_nOab,cc_nVab,cc_nOab,cc_nOab))
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allocate(v_oovo(cc_nOab,cc_nOab,cc_nVab,cc_nOab))
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allocate(v_ooov(cc_nOab,cc_nOab,cc_nOab,cc_nVab))
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allocate(v_vvoo(cc_nVab,cc_nVab,cc_nOab,cc_nOab))
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!allocate(v_vovo(cc_nVab,cc_nOab,cc_nVab,cc_nOab))
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!allocate(v_voov(cc_nVab,cc_nOab,cc_nOab,cc_nVab))
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allocate(v_ovvo(cc_nOab,cc_nVab,cc_nVab,cc_nOab))
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allocate(v_ovov(cc_nOab,cc_nVab,cc_nOab,cc_nVab))
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allocate(v_oovv(cc_nOab,cc_nOab,cc_nVab,cc_nVab))
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!allocate(v_vvvo(cc_nVab,cc_nVab,cc_nVab,cc_nOab))
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!allocate(v_vvov(cc_nVab,cc_nVab,cc_nOab,cc_nVab))
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!allocate(v_vovv(cc_nVab,cc_nOab,cc_nVab,cc_nVab))
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!allocate(v_ovvv(cc_nOab,cc_nVab,cc_nVab,cc_nVab))
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!allocate(v_vvvv(cc_nVab,cc_nVab,cc_nVab,cc_nVab))
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allocate(f_o(cc_nOab), f_v(cc_nVab))
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! Allocation for the diis
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if (cc_update_method == 'diis') then
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allocate(all_err(nO*nV+nO*nO*nV*nV,cc_diis_depth), all_t(nO*nV+nO*nO*nV*nV,cc_diis_depth))
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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))
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all_err = 0d0
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all_t = 0d0
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endif
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! Fock elements
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call gen_f_spin(det, nO_m,nO_m, nO_S,nO_S, list_occ,list_occ, nO,nO, f_oo)
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call gen_f_spin(det, nO_m,nV_m, nO_S,nV_S, list_occ,list_vir, nO,nV, f_ov)
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call gen_f_spin(det, nV_m,nV_m, nV_S,nV_S, list_vir,list_vir, nV,nV, f_vv)
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! Diag elements
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do i = 1, nO
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f_o(i) = f_oo(i,i)
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do i = 1, cc_nOab
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f_o(i) = cc_spin_f_oo(i,i)
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enddo
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do i = 1, nV
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f_v(i) = f_vv(i,i)
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do i = 1, cc_nVab
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f_v(i) = cc_spin_f_vv(i,i)
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enddo
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! Bi electronic integrals from list
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call wall_time(ti)
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! OOOO
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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)
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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)
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! OOO V
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!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)
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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)
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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)
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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)
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!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)
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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)
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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)
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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)
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! OO VV
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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)
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!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)
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!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)
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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)
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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)
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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)
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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)
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!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)
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!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)
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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)
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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)
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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)
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! O VVV
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!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)
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!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)
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!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)
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!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)
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!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)
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!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)
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!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)
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!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)
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! VVVV
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!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)
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!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)
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call wall_time(tf)
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if (cc_dev) then
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print*,'Load bi elec int:',tf-ti,'s'
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@ -149,10 +124,10 @@ subroutine run_ccsd_spin_orb
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! Init of T
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t1 = 0d0
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call guess_t1(nO,nV,f_o,f_v,f_ov,t1)
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call guess_t2(nO,nV,f_o,f_v,v_oovv,t2)
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call compute_tau_spin(nO,nV,t1,t2,tau)
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call compute_tau_t_spin(nO,nV,t1,t2,tau_t)
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call guess_t1(cc_nOab,cc_nVab,f_o,f_v,cc_spin_f_ov,t1)
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call guess_t2(cc_nOab,cc_nVab,f_o,f_v,v_oovv,t2)
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call compute_tau_spin(cc_nOab,cc_nVab,t1,t2,tau)
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call compute_tau_t_spin(cc_nOab,cc_nVab,t1,t2,tau_t)
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! Loop init
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nb_iter = 0
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@ -164,7 +139,7 @@ subroutine run_ccsd_spin_orb
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call det_energy(det,uncorr_energy)
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print*,'Det energy', uncorr_energy
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call ccsd_energy_spin(nO,nV,t1,t2,F_ov,v_oovv,energy)
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call ccsd_energy_spin(cc_nOab,cc_nVab,t1,t2,cc_spin_F_ov,v_oovv,energy)
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print*,'guess energy', uncorr_energy+energy, energy
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|
||||
write(*,'(A77)') ' -----------------------------------------------------------------------------'
|
||||
@ -179,18 +154,18 @@ subroutine run_ccsd_spin_orb
|
||||
! Intermediates
|
||||
call wall_time(tbi)
|
||||
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_ov(nO,nV,t1,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_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 wall_time(ti)
|
||||
call compute_cW_oooo(nO,nV,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_vvvv(nO,nV,t1,t2,tau,v_vvvv,v_vovv,v_oovv,cW_vvvv)
|
||||
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'
|
||||
@ -198,13 +173,13 @@ subroutine run_ccsd_spin_orb
|
||||
|
||||
! Residuals
|
||||
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)
|
||||
if (cc_dev) then
|
||||
print*,'Compute r1:',tf-ti,'s'
|
||||
endif
|
||||
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)
|
||||
if (cc_dev) then
|
||||
print*,'Compute r2:',tf-ti,'s'
|
||||
@ -218,27 +193,27 @@ subroutine run_ccsd_spin_orb
|
||||
call wall_time(ti)
|
||||
! Update
|
||||
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_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_v3(nO,nV,nb_iter,f_o,f_v,r1,r2,t1,t2,all_err,all_t)
|
||||
!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(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(cc_nOab,cc_nVab,nb_iter,f_o,f_v,r1,r2,t1,t2,all_err,all_t)
|
||||
|
||||
! Standard update as T = T - Delta
|
||||
elseif (cc_update_method == 'none') then
|
||||
call update_t1(nO,nV,f_o,f_v,r1,t1)
|
||||
call update_t2(nO,nV,f_o,f_v,r2,t2)
|
||||
call update_t1(cc_nOab,cc_nVab,f_o,f_v,r1,t1)
|
||||
call update_t2(cc_nOab,cc_nVab,f_o,f_v,r2,t2)
|
||||
else
|
||||
print*,'Unkonw cc_method_method: '//cc_update_method
|
||||
endif
|
||||
|
||||
call compute_tau_spin(nO,nV,t1,t2,tau)
|
||||
call compute_tau_t_spin(nO,nV,t1,t2,tau_t)
|
||||
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 wall_time(tf)
|
||||
if (cc_dev) then
|
||||
print*,'Update:',tf-ti,'s'
|
||||
endif
|
||||
|
||||
! 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)
|
||||
|
||||
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*,''
|
||||
|
||||
if (write_amplitudes) then
|
||||
call write_t1(nO,nV,t1)
|
||||
call write_t2(nO,nV,t2)
|
||||
call write_t1(cc_nOab,cc_nVab,t1)
|
||||
call write_t2(cc_nOab,cc_nVab,t2)
|
||||
call ezfio_set_utils_cc_io_amplitudes('Read')
|
||||
endif
|
||||
|
||||
@ -292,14 +267,14 @@ subroutine run_ccsd_spin_orb
|
||||
if (cc_par_t .and. elec_alpha_num +elec_beta_num > 2) then
|
||||
print*,'CCSD(T) calculation...'
|
||||
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, &
|
||||
! 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, &
|
||||
! 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_v2(nO,nV,t1,t2,f_o,f_v,f_ov,v_ooov,v_vvoo,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(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 wall_time(tb)
|
||||
@ -314,7 +289,7 @@ subroutine run_ccsd_spin_orb
|
||||
|
||||
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_ovvv,v_vvvo,v_vovv)
|
||||
!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), &
|
||||
! cW_vvvv, size(cW_vvvv,1) * size(cW_vvvv,2), &
|
||||
! 1d0 , r2 , size(r2,1) * size(r2,2))
|
||||
|
||||
double precision :: ti,tf
|
||||
call wall_time(ti)
|
||||
call use_cW_vvvf(nO,nV,t1,t2,tau,v_oovv,r2)
|
||||
|
||||
@ -1006,6 +1006,22 @@ BEGIN_PROVIDER [double precision, cc_space_f_v, (cc_nVa)]
|
||||
|
||||
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
|
||||
|
||||
subroutine shift_idx_spin(s,n_S,shift)
|
||||
|
||||
Loading…
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Reference in New Issue
Block a user