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https://github.com/LCPQ/quantum_package
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shiftedbk not working - may be removed later
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@ -8,12 +8,9 @@ program mrcc_sto
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end
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end
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! BEGIN_PROVIDER [ double precision, hij_cache_, (N_det,Nproc) ]
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!&BEGIN_PROVIDER [ double precision, sij_cache_, (N_det,Nproc) ]
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BEGIN_PROVIDER [ double precision, fock_diag_tmp_, (2,mo_tot_num+1,Nproc) ]
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BEGIN_PROVIDER [ double precision, fock_diag_tmp_, (2,mo_tot_num+1,Nproc) ]
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&BEGIN_PROVIDER [ integer, current_generator_, (Nproc) ]
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&BEGIN_PROVIDER [ integer, current_generator_, (Nproc) ]
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implicit none
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implicit none
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! allocate(fock_diag_tmp(2,mo_tot_num+1))
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current_generator_(:) = 0
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current_generator_(:) = 0
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END_PROVIDER
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END_PROVIDER
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@ -25,6 +22,7 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, i_gen, minilist, det_minilist,
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BEGIN_DOC
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BEGIN_DOC
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!delta_ij_loc(:,:,1) : dressing column for H
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!delta_ij_loc(:,:,1) : dressing column for H
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!delta_ij_loc(:,:,2) : dressing column for S2
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!delta_ij_loc(:,:,2) : dressing column for S2
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!i_gen : generator index in psi_det_generators
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!minilist : indices of determinants connected to alpha ( in psi_det_sorted )
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!minilist : indices of determinants connected to alpha ( in psi_det_sorted )
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!n_minilist : size of minilist
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!n_minilist : size of minilist
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!alpha : alpha determinant
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!alpha : alpha determinant
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@ -35,21 +33,31 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, i_gen, minilist, det_minilist,
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double precision :: hii, hij, sij, delta_e
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double precision :: hii, hij, sij, delta_e
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double precision, external :: diag_H_mat_elem_fock
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double precision, external :: diag_H_mat_elem_fock
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integer :: i,j,k,l,m, l_sd
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integer :: i,j,k,l,m, l_sd
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double precision, save :: tot = 0d0
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double precision :: de(N_states), val, tmp
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stop "shiftedbk currently does not work"
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if(current_generator_(iproc) /= i_gen) then
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if(current_generator_(iproc) /= i_gen) then
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current_generator_(iproc) = i_gen
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current_generator_(iproc) = i_gen
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call build_fock_tmp(fock_diag_tmp_(1,1,iproc),psi_det_generators(1,1,i_gen),N_int)
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call build_fock_tmp(fock_diag_tmp_(1,1,iproc),psi_det_generators(1,1,i_gen),N_int)
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end if
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end if
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!return
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hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_gen),alpha,fock_diag_tmp_(1,1,iproc),N_int)
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hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_gen),alpha,fock_diag_tmp_(1,1,iproc),N_int)
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do i=1,N_states
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de(i) = (E0_denominator(i) - hii)
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end do
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do i=1,N_states
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val = 0D0
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do l_sd=1,n_minilist
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do l_sd=1,n_minilist
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call i_h_j_s2(alpha,det_minilist(1,1,l_sd),N_int,hij, sij)
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call i_h_j_s2(alpha,det_minilist(1,1,l_sd),N_int,hij, sij)
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do i=1,N_states
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val += hij
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delta_ij_loc(i, minilist(l_sd), 1) += hij / hii * psi_coef(minilist(l_sd), i)
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end do
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end do
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val = 2d0 * val
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tmp = dsqrt(de(i)**2 + val**2)
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if(de(i) < 0d0) tmp = -tmp
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delta_ij_loc(i, minilist(l_sd), 1) += 0.5d0 * (tmp - de(i)) ! * psi_coef(minilist(l_sd), i)
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end do
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end do
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end subroutine
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end subroutine
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@ -57,4 +65,26 @@ end subroutine
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BEGIN_PROVIDER [ logical, initialize_E0_denominator ]
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implicit none
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BEGIN_DOC
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! If true, initialize pt2_E0_denominator
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END_DOC
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initialize_E0_denominator = .True.
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, E0_denominator, (N_states) ]
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implicit none
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BEGIN_DOC
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! E0 in the denominator of the PT2
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END_DOC
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if (initialize_E0_denominator) then
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E0_denominator(1:N_states) = psi_energy(1:N_states)
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! call ezfio_get_full_ci_zmq_energy(pt2_E0_denominator(1))
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! pt2_E0_denominator(1) -= nuclear_repulsion
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! pt2_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
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! pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
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else
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E0_denominator = -huge(1.d0)
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endif
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END_PROVIDER
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