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Code Issues Releases Wiki Activity

Fixed selection bug

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This commit is contained in:
Anthony Scemama 2016-10-11 22:44:51 +02:00
parent d848c76316
commit f3a46c55c1
3 changed files with 4 additions and 4 deletions
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2
plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f
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@ -12,7 +12,7 @@ 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 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 ci_electronic_energy mo_tot_num N_int ! PROVIDE ci_electronic_energy mo_tot_num N_int
end end

2
plugins/Selectors_full/zmq.irp.f
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@ -114,7 +114,7 @@ subroutine zmq_get_psi(zmq_to_qp_run_socket, worker_id, energy, size_energy)
if (N_det_selectors_read > 0) then if (N_det_selectors_read > 0) then
N_det_selectors = N_det_selectors_read N_det_selectors = N_det_selectors_read
endif endif
SOFT_TOUCH psi_det psi_coef N_det_selectors N_det_generators psi_coef_generators psi_det_generators SOFT_TOUCH psi_det psi_coef N_det_selectors N_det_generators
end end

4
src/Davidson/davidson_parallel.irp.f
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@ -4,12 +4,12 @@
use bitmasks use bitmasks
use f77_zmq use f77_zmq
subroutine davidson_process(blockb, blocke, N, idx, vt, st, bs) subroutine davidson_process(blockb, blockb2, N, idx, vt, st, bs, istep)
implicit none implicit none
integer , intent(in) :: blockb, blocke, bs integer , intent(in) :: blockb, bs, blockb2, istep
integer , intent(inout) :: N integer , intent(inout) :: N
integer , intent(inout) :: idx(bs) integer , intent(inout) :: idx(bs)
double precision , intent(inout) :: vt(N_states_diag, bs) double precision , intent(inout) :: vt(N_states_diag, bs)