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shiftedbk not working - may be removed later

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This commit is contained in:
Yann Garniron 2018-03-05 12:43:31 +01:00
parent 1a0f36dfa5
commit bc626377f3
1 changed files with 41 additions and 11 deletions
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44
plugins/shiftedbk/shifted_bk.irp.f
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@ -8,12 +8,9 @@ program mrcc_sto
end end
! BEGIN_PROVIDER [ double precision, hij_cache_, (N_det,Nproc) ]
!&BEGIN_PROVIDER [ double precision, sij_cache_, (N_det,Nproc) ]
BEGIN_PROVIDER [ double precision, fock_diag_tmp_, (2,mo_tot_num+1,Nproc) ] BEGIN_PROVIDER [ double precision, fock_diag_tmp_, (2,mo_tot_num+1,Nproc) ]
&BEGIN_PROVIDER [ integer, current_generator_, (Nproc) ] &BEGIN_PROVIDER [ integer, current_generator_, (Nproc) ]
implicit none implicit none
! allocate(fock_diag_tmp(2,mo_tot_num+1))
current_generator_(:) = 0 current_generator_(:) = 0
END_PROVIDER END_PROVIDER
@ -25,6 +22,7 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, i_gen, minilist, det_minilist,
BEGIN_DOC BEGIN_DOC
!delta_ij_loc(:,:,1) : dressing column for H !delta_ij_loc(:,:,1) : dressing column for H
!delta_ij_loc(:,:,2) : dressing column for S2 !delta_ij_loc(:,:,2) : dressing column for S2
!i_gen : generator index in psi_det_generators
!minilist : indices of determinants connected to alpha ( in psi_det_sorted ) !minilist : indices of determinants connected to alpha ( in psi_det_sorted )
!n_minilist : size of minilist !n_minilist : size of minilist
!alpha : alpha determinant !alpha : alpha determinant
@ -35,21 +33,31 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, i_gen, minilist, det_minilist,
double precision :: hii, hij, sij, delta_e double precision :: hii, hij, sij, delta_e
double precision, external :: diag_H_mat_elem_fock double precision, external :: diag_H_mat_elem_fock
integer :: i,j,k,l,m, l_sd integer :: i,j,k,l,m, l_sd
double precision, save :: tot = 0d0
double precision :: de(N_states), val, tmp
stop "shiftedbk currently does not work"
if(current_generator_(iproc) /= i_gen) then if(current_generator_(iproc) /= i_gen) then
current_generator_(iproc) = i_gen current_generator_(iproc) = i_gen
call build_fock_tmp(fock_diag_tmp_(1,1,iproc),psi_det_generators(1,1,i_gen),N_int) call build_fock_tmp(fock_diag_tmp_(1,1,iproc),psi_det_generators(1,1,i_gen),N_int)
end if end if
!return
hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_gen),alpha,fock_diag_tmp_(1,1,iproc),N_int) hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_gen),alpha,fock_diag_tmp_(1,1,iproc),N_int)
do i=1,N_states
de(i) = (E0_denominator(i) - hii)
end do
do i=1,N_states
val = 0D0
do l_sd=1,n_minilist do l_sd=1,n_minilist
call i_h_j_s2(alpha,det_minilist(1,1,l_sd),N_int,hij, sij) call i_h_j_s2(alpha,det_minilist(1,1,l_sd),N_int,hij, sij)
do i=1,N_states val += hij
delta_ij_loc(i, minilist(l_sd), 1) += hij / hii * psi_coef(minilist(l_sd), i)
end do end do
val = 2d0 * val
tmp = dsqrt(de(i)**2 + val**2)
if(de(i) < 0d0) tmp = -tmp
delta_ij_loc(i, minilist(l_sd), 1) += 0.5d0 * (tmp - de(i)) ! * psi_coef(minilist(l_sd), i)
end do end do
end subroutine end subroutine
@ -57,4 +65,26 @@ end subroutine
BEGIN_PROVIDER [ logical, initialize_E0_denominator ]
implicit none
BEGIN_DOC
! If true, initialize pt2_E0_denominator
END_DOC
initialize_E0_denominator = .True.
END_PROVIDER
BEGIN_PROVIDER [ double precision, E0_denominator, (N_states) ]
implicit none
BEGIN_DOC
! E0 in the denominator of the PT2
END_DOC
if (initialize_E0_denominator) then
E0_denominator(1:N_states) = psi_energy(1:N_states)
! call ezfio_get_full_ci_zmq_energy(pt2_E0_denominator(1))
! pt2_E0_denominator(1) -= nuclear_repulsion
! pt2_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
! pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
else
E0_denominator = -huge(1.d0)
endif
END_PROVIDER