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qp2
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Fixing shiftedbk

This commit is contained in:
Anthony Scemama 2020-12-23 02:45:08 +01:00
parent fa2102c8d7
commit ffc909eb09
2 changed files with 13 additions and 10 deletions
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16
src/dressing/alpha_factory.irp.f
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@ -14,9 +14,7 @@ subroutine alpha_callback(delta_ij_loc, i_generator, subset, csubset, iproc)
integer(bit_kind) :: hole_mask(N_int,2), particle_mask(N_int,2)
do l=1,N_generators_bitmask
call generate_singles_and_doubles(delta_ij_loc,i_generator,l,subset,csubset,iproc)
enddo
call generate_singles_and_doubles(delta_ij_loc,i_generator,subset,csubset,iproc)
end subroutine
@ -34,7 +32,7 @@ BEGIN_PROVIDER [ integer, psi_from_sorted_gen, (N_det) ]
END_PROVIDER
subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index, subset, csubset, iproc)
subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, subset, csubset, iproc)
use bitmasks
implicit none
BEGIN_DOC
@ -42,7 +40,7 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
END_DOC
double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2)
integer, intent(in) :: i_generator, subset, csubset, bitmask_index
integer, intent(in) :: i_generator, subset, csubset
integer, intent(in) :: iproc
@ -78,10 +76,10 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
! Masks adapted for MRCC
do k=1,N_int
hole (k,1) = iand(psi_det_generators(k,1,i_generator), ior(generators_bitmask(k,1,s_hole,bitmask_index),generators_bitmask(k,1,s_part,bitmask_index) ) )
hole (k,2) = iand(psi_det_generators(k,2,i_generator), ior(generators_bitmask(k,2,s_hole,bitmask_index),generators_bitmask(k,2,s_part,bitmask_index) ) )
particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), ior(generators_bitmask(k,1,s_part,bitmask_index),generators_bitmask(k,1,s_hole,bitmask_index)) )
particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), ior(generators_bitmask(k,2,s_part,bitmask_index),generators_bitmask(k,2,s_hole,bitmask_index)) )
hole (k,1) = iand(psi_det_generators(k,1,i_generator), ior(generators_bitmask(k,1,s_hole),generators_bitmask(k,1,s_part) ) )
hole (k,2) = iand(psi_det_generators(k,2,i_generator), ior(generators_bitmask(k,2,s_hole),generators_bitmask(k,2,s_part) ) )
particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), ior(generators_bitmask(k,1,s_part),generators_bitmask(k,1,s_hole)) )
particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), ior(generators_bitmask(k,2,s_part),generators_bitmask(k,2,s_hole)) )
enddo
integer :: N_holes(2), N_particles(2)

7
src/dressing/dress_slave.irp.f
View File

@ -50,14 +50,19 @@ subroutine run_wf
! Dress
! ---------
if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) cycle
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle
if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle
if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) cycle
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'dress_stoch_istate',tmp,1) == -1) cycle
dress_stoch_istate = int(tmp)
pt2_e0_denominator(1:N_states) = energy(1:N_states)
psi_energy(1:N_states) = energy(1:N_states)
TOUCH psi_energy dress_stoch_istate state_average_weight
TOUCH pt2_e0_denominator dress_stoch_istate state_average_weight threshold_generators selection_weight
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_gen_order psi_bilinear_matrix_order