10
0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-25 13:53:49 +01:00

Added shifted_bk_slave

This commit is contained in:
Anthony Scemama 2018-03-26 12:06:18 +02:00
parent 5a8ab847b9
commit af1c600a53
3 changed files with 103 additions and 97 deletions

View File

@ -7,100 +7,3 @@ program shifted_bk
call diagonalize_CI() call diagonalize_CI()
call dress_zmq() call dress_zmq()
end end
BEGIN_PROVIDER [ double precision, fock_diag_tmp_, (2,mo_tot_num+1,Nproc) ]
&BEGIN_PROVIDER [ integer, current_generator_, (Nproc) ]
&BEGIN_PROVIDER [ double precision, a_h_i, (N_det, Nproc) ]
&BEGIN_PROVIDER [ double precision, a_s2_i, (N_det, Nproc) ]
implicit none
current_generator_(:) = 0
a_h_i = 0d0
a_s2_i = 0d0
END_PROVIDER
subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,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, intent(in) :: Nint, Ndet, Nstates, n_minilist, iproc, i_gen
integer(bit_kind), intent(in) :: alpha(Nint,2), det_minilist(Nint, 2, n_minilist)
integer,intent(in) :: minilist(n_minilist)
double precision, intent(inout) :: delta_ij_loc(Nstates,N_det,2)
double precision :: haa, hij, sij
double precision, external :: diag_H_mat_elem_fock
integer :: i,j,k,l,m, l_sd
double precision :: hdress, sdress
double precision :: de, a_h_psi(Nstates), c_alpha
a_h_psi = 0d0
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
haa = diag_H_mat_elem_fock(psi_det_generators(1,1,i_gen),alpha,fock_diag_tmp_(1,1,iproc),N_int)
do l_sd=1,n_minilist
call i_h_j_s2(alpha,det_minilist(1,1,l_sd),N_int,hij, sij)
a_h_i(l_sd, iproc) = hij
a_s2_i(l_sd, iproc) = sij
do i=1,Nstates
a_h_psi(i) += hij * psi_coef(minilist(l_sd), i)
end do
end do
do i=1,Nstates
de = E0_denominator(i) - haa
if(DABS(de) < 1D-5) cycle
c_alpha = a_h_psi(i) / de
do l_sd=1,n_minilist
hdress = c_alpha * a_h_i(l_sd, iproc)
sdress = c_alpha * a_s2_i(l_sd, iproc)
delta_ij_loc(i, minilist(l_sd), 1) += hdress
delta_ij_loc(i, minilist(l_sd), 2) += sdress
end do
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

View File

@ -0,0 +1,95 @@
BEGIN_PROVIDER [ double precision, fock_diag_tmp_, (2,mo_tot_num+1,Nproc) ]
&BEGIN_PROVIDER [ integer, current_generator_, (Nproc) ]
&BEGIN_PROVIDER [ double precision, a_h_i, (N_det, Nproc) ]
&BEGIN_PROVIDER [ double precision, a_s2_i, (N_det, Nproc) ]
implicit none
current_generator_(:) = 0
a_h_i = 0d0
a_s2_i = 0d0
END_PROVIDER
subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,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, intent(in) :: Nint, Ndet, Nstates, n_minilist, iproc, i_gen
integer(bit_kind), intent(in) :: alpha(Nint,2), det_minilist(Nint, 2, n_minilist)
integer,intent(in) :: minilist(n_minilist)
double precision, intent(inout) :: delta_ij_loc(Nstates,N_det,2)
double precision :: haa, hij, sij
double precision, external :: diag_H_mat_elem_fock
integer :: i,j,k,l,m, l_sd
double precision :: hdress, sdress
double precision :: de, a_h_psi(Nstates), c_alpha
a_h_psi = 0d0
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
haa = diag_H_mat_elem_fock(psi_det_generators(1,1,i_gen),alpha,fock_diag_tmp_(1,1,iproc),N_int)
do l_sd=1,n_minilist
call i_h_j_s2(alpha,det_minilist(1,1,l_sd),N_int,hij, sij)
a_h_i(l_sd, iproc) = hij
a_s2_i(l_sd, iproc) = sij
do i=1,Nstates
a_h_psi(i) += hij * psi_coef(minilist(l_sd), i)
end do
end do
do i=1,Nstates
de = E0_denominator(i) - haa
if(DABS(de) < 1D-5) cycle
c_alpha = a_h_psi(i) / de
do l_sd=1,n_minilist
hdress = c_alpha * a_h_i(l_sd, iproc)
sdress = c_alpha * a_s2_i(l_sd, iproc)
delta_ij_loc(i, minilist(l_sd), 1) += hdress
delta_ij_loc(i, minilist(l_sd), 2) += sdress
end do
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

View File

@ -0,0 +1,8 @@
program bk_slave
implicit none
BEGIN_DOC
! Helper subroutine to compute the dress in distributed mode.
END_DOC
call dress_slave
end