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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
implicit none
BEGIN_DOC
! Closed-shell CCSD
END_DOC
read_wf = .True.
touch read_wf

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

444
src/ccsd/ccsd_spin_orb_sub.irp.f
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16
src/utils_cc/mo_integrals_cc.irp.f
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@ -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)