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Fixed bug in PT2 with fast stochastic convergence

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This commit is contained in:
Anthony Scemama 2024-02-28 14:46:23 +01:00
parent ba08b70d2f
commit ce43b16fc0
3 changed files with 10 additions and 2 deletions
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8
src/cipsi/run_pt2_slave.irp.f
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@ -186,6 +186,7 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
type(pt2_type) :: pt2_data type(pt2_type) :: pt2_data
integer :: n_tasks, k, N integer :: n_tasks, k, N
integer :: i_generator, subset integer :: i_generator, subset
integer :: ifirst
integer :: bsize ! Size of selection buffers integer :: bsize ! Size of selection buffers
logical :: sending logical :: sending
@ -202,6 +203,7 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
zmq_socket_push = new_zmq_push_socket(thread) zmq_socket_push = new_zmq_push_socket(thread)
ifirst = 0
b%N = 0 b%N = 0
buffer_ready = .False. buffer_ready = .False.
n_tasks = 1 n_tasks = 1
@ -250,7 +252,11 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
call omp_set_lock(global_selection_buffer_lock) call omp_set_lock(global_selection_buffer_lock)
global_selection_buffer%mini = b%mini global_selection_buffer%mini = b%mini
call merge_selection_buffers(b,global_selection_buffer) call merge_selection_buffers(b,global_selection_buffer)
b%cur=0 if (ifirst /= 0 ) then
b%cur=0
else
ifirst = 1
endif
call omp_unset_lock(global_selection_buffer_lock) call omp_unset_lock(global_selection_buffer_lock)
if ( iproc == 1 ) then if ( iproc == 1 ) then
call omp_set_lock(global_selection_buffer_lock) call omp_set_lock(global_selection_buffer_lock)

1
src/tools/diagonalize_h.irp.f
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@ -20,4 +20,5 @@ subroutine routine
call diagonalize_CI call diagonalize_CI
print*,'N_det = ',N_det print*,'N_det = ',N_det
call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted) call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
call print_mol_properties
end end

3
src/tools/print_energy.irp.f
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@ -14,5 +14,6 @@ end
subroutine run subroutine run
implicit none implicit none
print *, psi_energy + nuclear_repulsion call print_mol_properties
print *, psi_energy + nuclear_repulsion
end end