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Anthony Scemama 2018-01-11 10:08:11 +01:00
parent 2550047bb2
commit 5d0dbb304a
1 changed files with 4 additions and 1 deletions
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plugins/Full_CI_ZMQ/selection.irp.f
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@ -623,6 +623,9 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
min_e_pert = 0d0 min_e_pert = 0d0
! double precision :: hij
! call i_h_j(psi_det_generators(1,1,i_generator), det, N_int, hij)
do istate=1,N_states do istate=1,N_states
delta_E = E0(istate) - Hii delta_E = E0(istate) - Hii
val = mat(istate, p1, p2) + mat(istate, p1, p2) val = mat(istate, p1, p2) + mat(istate, p1, p2)
@ -633,7 +636,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
e_pert = 0.5d0 * (tmp - delta_E) e_pert = 0.5d0 * (tmp - delta_E)
pt2(istate) = pt2(istate) + e_pert pt2(istate) = pt2(istate) + e_pert
min_e_pert = min(e_pert,min_e_pert) min_e_pert = min(e_pert,min_e_pert)
! ci(istate) = e_pert / mat(istate, p1, p2) ! ci(istate) = e_pert / hij
end do end do
if(min_e_pert <= buf%mini) then if(min_e_pert <= buf%mini) then