LCPQ/quantum_package
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This commit is contained in:
Anthony Scemama 2016-11-22 13:00:02 +01:00
parent c2a7d25615
commit 520bb45be8
1 changed files with 10 additions and 1 deletions
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11
plugins/Full_CI_ZMQ/fci_zmq.irp.f
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@ -6,11 +6,15 @@ program fci_zmq
double precision, allocatable :: pt2(:) double precision, allocatable :: pt2(:)
integer :: degree integer :: degree
integer :: n_det_before, to_select integer :: n_det_before, to_select
double precision :: threshold_davidson_in
allocate (pt2(N_states)) allocate (pt2(N_states))
pt2 = 1.d0 pt2 = 1.d0
diag_algorithm = "Lapack" diag_algorithm = "Lapack"
threshold_davidson_in = threshold_davidson
SOFT_TOUCH threshold_davidson
threshold_davidson = 1.d-4
if (N_det > N_det_max) then if (N_det > N_det_max) then
call diagonalize_CI call diagonalize_CI
@ -40,7 +44,8 @@ program fci_zmq
do while ( (N_det < N_det_max) .and. (maxval(abs(pt2(1:N_states))) > pt2_max) ) do while ( (N_det < N_det_max) .and. (maxval(abs(pt2(1:N_states))) > pt2_max) )
n_det_before = N_det n_det_before = N_det
to_select = max(1024-N_det, N_det) to_select = 3*N_det
to_select = max(1024-to_select, to_select)
to_select = min(to_select, N_det_max-n_det_before) to_select = min(to_select, N_det_max-n_det_before)
call ZMQ_selection(to_select, pt2) call ZMQ_selection(to_select, pt2)
@ -48,6 +53,10 @@ program fci_zmq
PROVIDE psi_det PROVIDE psi_det
PROVIDE psi_det_sorted PROVIDE psi_det_sorted
if (N_det == N_det_max) then
threshold_davidson = threshold_davidson_in
SOFT_TOUCH threshold_davidson
endif
call diagonalize_CI call diagonalize_CI
call save_wavefunction call save_wavefunction