mirror of
https://github.com/LCPQ/quantum_package
synced 2024-07-04 02:16:02 +02:00
91 lines
2.6 KiB
Fortran
91 lines
2.6 KiB
Fortran
|
|
program mrcc_sto
|
|
implicit none
|
|
BEGIN_DOC
|
|
! TODO
|
|
END_DOC
|
|
call dress_zmq()
|
|
end
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, fock_diag_tmp_, (2,mo_tot_num+1,Nproc) ]
|
|
&BEGIN_PROVIDER [ integer, current_generator_, (Nproc) ]
|
|
implicit none
|
|
current_generator_(:) = 0
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
subroutine dress_with_alpha_buffer(delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc)
|
|
use bitmasks
|
|
implicit none
|
|
BEGIN_DOC
|
|
!delta_ij_loc(:,:,1) : dressing column for H
|
|
!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 )
|
|
!n_minilist : size of minilist
|
|
!alpha : alpha determinant
|
|
END_DOC
|
|
integer(bit_kind), intent(in) :: alpha(N_int,2), det_minilist(N_int, 2, n_minilist)
|
|
integer,intent(in) :: minilist(n_minilist), n_minilist, iproc, i_gen
|
|
double precision, intent(inout) :: delta_ij_loc(N_states,N_det,2)
|
|
double precision :: hii, hij, sij, delta_e
|
|
double precision, external :: diag_H_mat_elem_fock
|
|
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
|
|
current_generator_(iproc) = i_gen
|
|
call build_fock_tmp(fock_diag_tmp_(1,1,iproc),psi_det_generators(1,1,i_gen),N_int)
|
|
end if
|
|
|
|
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
|
|
call i_h_j_s2(alpha,det_minilist(1,1,l_sd),N_int,hij, sij)
|
|
val += hij
|
|
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 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
|