LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2025-01-05 19:08:52 +01:00
Code Issues Releases Wiki Activity

Provide fragment count

Browse Source
This commit is contained in:
Anthony Scemama 2017-02-12 09:37:00 +01:00
parent 233b82c58d
commit da50bc6f72
4 changed files with 7 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
plugins/Full_CI_ZMQ/selection.irp.f
View File

@ -293,6 +293,8 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
logical :: monoAdo, monoBdo; logical :: monoAdo, monoBdo;
integer :: maskInd integer :: maskInd
PROVIDE fragment_count
monoAdo = .true. monoAdo = .true.
monoBdo = .true. monoBdo = .true.

4
plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f
View File

@ -12,8 +12,8 @@ program selection_slave
end end
subroutine provide_everything subroutine provide_everything
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context mo_mono_elec_integral PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context
! PROVIDE pt2_e0_denominator mo_tot_num N_int PROVIDE pt2_e0_denominator mo_tot_num N_int fragment_count
end end
subroutine run_wf subroutine run_wf

2
plugins/Full_CI_ZMQ/selection_slave.irp.f
View File

@ -13,7 +13,7 @@ end
subroutine provide_everything subroutine provide_everything
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context
PROVIDE pt2_e0_denominator mo_tot_num N_int PROVIDE pt2_e0_denominator mo_tot_num N_int fragment_count
end end
subroutine run_wf subroutine run_wf

2
plugins/Full_CI_ZMQ/zmq_selection.irp.f
View File

@ -13,6 +13,8 @@ subroutine ZMQ_selection(N_in, pt2)
double precision, intent(out) :: pt2(N_states) double precision, intent(out) :: pt2(N_states)
PROVIDE fragment_count
if (.True.) then if (.True.) then
PROVIDE pt2_e0_denominator PROVIDE pt2_e0_denominator
N = max(N_in,1) N = max(N_in,1)