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https://github.com/LCPQ/quantum_package
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Added shifted_bk_slave
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@ -7,100 +7,3 @@ program shifted_bk
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call diagonalize_CI()
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call dress_zmq()
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end
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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 [ double precision, a_h_i, (N_det, Nproc) ]
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&BEGIN_PROVIDER [ double precision, a_s2_i, (N_det, Nproc) ]
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implicit none
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current_generator_(:) = 0
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a_h_i = 0d0
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a_s2_i = 0d0
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END_PROVIDER
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subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc)
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use bitmasks
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implicit none
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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(:,:,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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!n_minilist : size of minilist
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!alpha : alpha determinant
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END_DOC
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integer, intent(in) :: Nint, Ndet, Nstates, n_minilist, iproc, i_gen
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integer(bit_kind), intent(in) :: alpha(Nint,2), det_minilist(Nint, 2, n_minilist)
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integer,intent(in) :: minilist(n_minilist)
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double precision, intent(inout) :: delta_ij_loc(Nstates,N_det,2)
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double precision :: haa, hij, sij
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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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double precision :: hdress, sdress
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double precision :: de, a_h_psi(Nstates), c_alpha
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a_h_psi = 0d0
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if(current_generator_(iproc) /= i_gen) then
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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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end if
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haa = 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 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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a_h_i(l_sd, iproc) = hij
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a_s2_i(l_sd, iproc) = sij
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do i=1,Nstates
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a_h_psi(i) += hij * psi_coef(minilist(l_sd), i)
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end do
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end do
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do i=1,Nstates
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de = E0_denominator(i) - haa
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if(DABS(de) < 1D-5) cycle
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c_alpha = a_h_psi(i) / de
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do l_sd=1,n_minilist
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hdress = c_alpha * a_h_i(l_sd, iproc)
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sdress = c_alpha * a_s2_i(l_sd, iproc)
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delta_ij_loc(i, minilist(l_sd), 1) += hdress
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delta_ij_loc(i, minilist(l_sd), 2) += sdress
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end do
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end do
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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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95
plugins/shiftedbk/shifted_bk_routines.irp.f
Normal file
95
plugins/shiftedbk/shifted_bk_routines.irp.f
Normal file
@ -0,0 +1,95 @@
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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 [ double precision, a_h_i, (N_det, Nproc) ]
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&BEGIN_PROVIDER [ double precision, a_s2_i, (N_det, Nproc) ]
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implicit none
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current_generator_(:) = 0
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a_h_i = 0d0
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a_s2_i = 0d0
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END_PROVIDER
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subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc)
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use bitmasks
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implicit none
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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(:,:,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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!n_minilist : size of minilist
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!alpha : alpha determinant
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END_DOC
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integer, intent(in) :: Nint, Ndet, Nstates, n_minilist, iproc, i_gen
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integer(bit_kind), intent(in) :: alpha(Nint,2), det_minilist(Nint, 2, n_minilist)
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integer,intent(in) :: minilist(n_minilist)
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double precision, intent(inout) :: delta_ij_loc(Nstates,N_det,2)
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double precision :: haa, hij, sij
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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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double precision :: hdress, sdress
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double precision :: de, a_h_psi(Nstates), c_alpha
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a_h_psi = 0d0
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if(current_generator_(iproc) /= i_gen) then
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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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end if
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haa = 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 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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a_h_i(l_sd, iproc) = hij
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a_s2_i(l_sd, iproc) = sij
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do i=1,Nstates
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a_h_psi(i) += hij * psi_coef(minilist(l_sd), i)
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end do
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end do
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do i=1,Nstates
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de = E0_denominator(i) - haa
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if(DABS(de) < 1D-5) cycle
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c_alpha = a_h_psi(i) / de
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do l_sd=1,n_minilist
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hdress = c_alpha * a_h_i(l_sd, iproc)
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sdress = c_alpha * a_s2_i(l_sd, iproc)
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delta_ij_loc(i, minilist(l_sd), 1) += hdress
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delta_ij_loc(i, minilist(l_sd), 2) += sdress
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end do
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end do
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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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8
plugins/shiftedbk/shifted_bk_slave.irp.f
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8
plugins/shiftedbk/shifted_bk_slave.irp.f
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@ -0,0 +1,8 @@
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program bk_slave
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implicit none
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BEGIN_DOC
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! Helper subroutine to compute the dress in distributed mode.
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END_DOC
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call dress_slave
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end
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