83 lines
2.9 KiB
Fortran
83 lines
2.9 KiB
Fortran
subroutine dress_slave
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Helper subroutine to compute the dress in distributed mode.
|
|
END_DOC
|
|
read_wf = .False.
|
|
distributed_davidson = .False.
|
|
threshold_generators = 1d0
|
|
SOFT_TOUCH read_wf distributed_davidson threshold_generators
|
|
|
|
|
|
call provide_everything
|
|
call switch_qp_run_to_master
|
|
call run_wf
|
|
end
|
|
|
|
subroutine provide_everything
|
|
PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context
|
|
end
|
|
|
|
subroutine run_wf
|
|
use f77_zmq
|
|
implicit none
|
|
|
|
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
|
double precision :: energy(N_states_diag)
|
|
character*(64) :: states(1)
|
|
integer :: rc, i
|
|
integer, external :: zmq_get_dvector, zmq_get_N_det_generators
|
|
integer, external :: zmq_get_psi, zmq_get_N_det_selectors
|
|
integer, external :: zmq_get_N_states_diag
|
|
double precision :: tmp
|
|
|
|
|
|
call provide_everything
|
|
|
|
zmq_context = f77_zmq_ctx_new ()
|
|
states(1) = 'dress'
|
|
|
|
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
|
|
|
do
|
|
call wait_for_states(states,zmq_state,1)
|
|
if(zmq_state(:7) == 'Stopped') then
|
|
|
|
exit
|
|
|
|
else if (zmq_state(:5) == 'dress') then
|
|
! 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 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
|
|
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
|
PROVIDE psi_bilinear_matrix_transp_order
|
|
call dress_slave_tcp(0, energy)
|
|
endif
|
|
end do
|
|
end
|
|
|
|
subroutine dress_slave_tcp(i,energy)
|
|
implicit none
|
|
double precision, intent(in) :: energy(N_states_diag)
|
|
integer, intent(in) :: i
|
|
call run_dress_slave(0,i,energy)
|
|
end
|
|
|