LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-25 13:53:49 +01:00
Code Issues Releases Wiki Activity

Fixed N_stated_diag_local bug

Browse Source
This commit is contained in:
Anthony Scemama 2018-11-06 22:42:37 +01:00
parent c7aa11c14c
commit 145a8df810
3 changed files with 6 additions and 8 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
src/Davidson/davidson_parallel.irp.f
View File

@ -306,9 +306,14 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'davidson') call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'davidson')
integer :: N_states_diag_save
N_states_diag_save = N_states_diag
N_states_diag = N_st
if (zmq_put_N_states_diag(zmq_to_qp_run_socket, 1) == -1) then if (zmq_put_N_states_diag(zmq_to_qp_run_socket, 1) == -1) then
stop 'Unable to put N_states_diag on ZMQ server' stop 'Unable to put N_states_diag on ZMQ server'
endif endif
N_states_diag = N_states_diag_save
if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
stop 'Unable to put psi on ZMQ server' stop 'Unable to put psi on ZMQ server'
endif endif

7
src/Davidson/diagonalize_CI.irp.f
View File

@ -56,13 +56,6 @@ END_PROVIDER
if (diag_algorithm == "Davidson") then if (diag_algorithm == "Davidson") then
! call davidson_diag(psi_det,CI_eigenvectors,CI_electronic_energy, &
! size(CI_eigenvectors,1), &
! N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,6)
!
! call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int,&
! min(N_det,N_states_diag),size(CI_eigenvectors,1))
call davidson_diag_HS2(psi_det,CI_eigenvectors, CI_eigenvectors_s2, & call davidson_diag_HS2(psi_det,CI_eigenvectors, CI_eigenvectors_s2, &
size(CI_eigenvectors,1),CI_electronic_energy, & size(CI_eigenvectors,1),CI_electronic_energy, &
N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,0) N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,0)

2
src/Iterations/iterations.irp.f
View File

@ -28,9 +28,9 @@ subroutine save_iterations(e_, pt2_,n_)
energy_iterations(1:N_states,N_iter) = e_(1:N_states) energy_iterations(1:N_states,N_iter) = e_(1:N_states)
pt2_iterations(1:N_states,N_iter) = pt2_(1:N_states) pt2_iterations(1:N_states,N_iter) = pt2_(1:N_states)
n_det_iterations(N_iter) = n_ n_det_iterations(N_iter) = n_
call ezfio_set_iterations_N_iter(N_iter)
call ezfio_set_iterations_energy_iterations(energy_iterations) call ezfio_set_iterations_energy_iterations(energy_iterations)
call ezfio_set_iterations_pt2_iterations(pt2_iterations) call ezfio_set_iterations_pt2_iterations(pt2_iterations)
call ezfio_set_iterations_n_det_iterations(n_det_iterations) call ezfio_set_iterations_n_det_iterations(n_det_iterations)
call ezfio_set_iterations_N_iter(N_iter)
end end