mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 14:03:37 +01:00
Merge branch 'dev' into features_spack
This commit is contained in:
commit
bfb3672e0e
@ -342,139 +342,3 @@ subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
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call omp_unset_lock(H_apply_buffer_lock(1,iproc))
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end
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subroutine push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,task_id)
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Push |PT2| calculation to the collector
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END_DOC
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integer(ZMQ_PTR), intent(in) :: zmq_socket_push
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integer, intent(in) :: N_st, i_generator
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double precision, intent(in) :: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st)
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integer, intent(in) :: task_id
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integer :: rc
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rc = f77_zmq_send( zmq_socket_push, 1, 4, ZMQ_SNDMORE)
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if (rc /= 4) then
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print *, irp_here, 'f77_zmq_send( zmq_socket_push, 1, 4, ZMQ_SNDMORE)'
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stop 'error'
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endif
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rc = f77_zmq_send( zmq_socket_push, pt2, 8*N_st, ZMQ_SNDMORE)
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if (rc /= 8*N_st) then
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print *, irp_here, 'f77_zmq_send( zmq_socket_push, pt2, 8*N_st, ZMQ_SNDMORE)'
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stop 'error'
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endif
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rc = f77_zmq_send( zmq_socket_push, norm_pert, 8*N_st, ZMQ_SNDMORE)
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if (rc /= 8*N_st) then
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print *, irp_here, 'f77_zmq_send( zmq_socket_push, norm_pert, 8*N_st, ZMQ_SNDMORE)'
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stop 'error'
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endif
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rc = f77_zmq_send( zmq_socket_push, H_pert_diag, 8*N_st, ZMQ_SNDMORE)
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if (rc /= 8*N_st) then
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print *, irp_here, 'f77_zmq_send( zmq_socket_push, H_pert_diag, 8*N_st, ZMQ_SNDMORE)'
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stop 'error'
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endif
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rc = f77_zmq_send( zmq_socket_push, i_generator, 4, ZMQ_SNDMORE)
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if (rc /= 4) then
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print *, irp_here, 'f77_zmq_send( zmq_socket_push, i_generator, 4, 0)'
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stop 'error'
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endif
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rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0)
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if (rc /= 4) then
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print *, irp_here, 'f77_zmq_send( zmq_socket_push, task_id, 4, 0)'
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stop 'error'
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endif
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! Activate if zmq_socket_push is a REQ
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IRP_IF ZMQ_PUSH
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IRP_ELSE
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integer :: idummy
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rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0)
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if (rc /= 4) then
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print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)'
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stop 'error'
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endif
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IRP_ENDIF
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end
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subroutine pull_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,i_generator,N_st,n,task_id)
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Pull |PT2| calculation in the collector
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END_DOC
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integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
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integer, intent(in) :: N_st
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double precision, intent(out) :: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st)
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integer, intent(out) :: task_id
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integer, intent(out) :: n, i_generator
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integer :: rc
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n=0
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rc = f77_zmq_recv( zmq_socket_pull, n, 4, 0)
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if (rc == -1) then
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n=9
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return
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endif
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if (rc /= 4) then
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print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, n, 4, 0)'
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stop 'error'
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endif
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if (n > 0) then
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rc = f77_zmq_recv( zmq_socket_pull, pt2(1), 8*N_st, 0)
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if (rc /= 8*N_st) then
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print *, ''
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print *, ''
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print *, ''
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print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, pt2(1) , 8*N_st, 0)'
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print *, rc
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stop 'error'
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endif
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rc = f77_zmq_recv( zmq_socket_pull, norm_pert(1), 8*N_st, 0)
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if (rc /= 8*N_st) then
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print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, norm_pert(1,1), 8*N_st)'
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stop 'error'
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endif
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rc = f77_zmq_recv( zmq_socket_pull, H_pert_diag(1), 8*N_st, 0)
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if (rc /= 8*N_st) then
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print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, H_pert_diag(1,1), 8*N_st)'
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stop 'error'
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endif
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rc = f77_zmq_recv( zmq_socket_pull, i_generator, 4, 0)
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if (rc /= 4) then
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print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, i_generator, 4, 0)'
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stop 'error'
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endif
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rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
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if (rc /= 4) then
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print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)'
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stop 'error'
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endif
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endif
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! Activate if zmq_socket_pull is a REP
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IRP_IF ZMQ_PUSH
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IRP_ELSE
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rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0)
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if (rc /= 4) then
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print *, irp_here, 'f77_zmq_send( zmq_socket_pull, 0, 4, 0)'
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stop 'error'
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endif
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IRP_ENDIF
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end
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@ -1,289 +0,0 @@
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subroutine $subroutine($params_main)
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implicit none
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use omp_lib
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use bitmasks
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use f77_zmq
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BEGIN_DOC
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! Calls H_apply on the |HF| determinant and selects all connected single and double
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! excitations (of the same symmetry). Auto-generated by the :file:`generate_h_apply` script.
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END_DOC
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$decls_main
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integer :: i
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integer :: i_generator
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double precision :: wall_0, wall_1
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integer(bit_kind), allocatable :: mask(:,:,:)
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integer :: ispin, k
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integer :: rc
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character*(512) :: task
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double precision, allocatable :: fock_diag_tmp(:,:)
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$initialization
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PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators
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integer(ZMQ_PTR), external :: new_zmq_pair_socket
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integer(ZMQ_PTR) :: zmq_socket_pair, zmq_socket_pull
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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double precision, allocatable :: pt2_generators(:,:), norm_pert_generators(:,:)
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double precision, allocatable :: H_pert_diag_generators(:,:)
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double precision :: energy(N_st)
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call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'$subroutine')
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zmq_socket_pair = new_zmq_pair_socket(.True.)
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integer, external :: zmq_put_psi
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integer, external :: zmq_put_N_det_generators
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integer, external :: zmq_put_N_det_selectors
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integer, external :: zmq_put_dvector
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if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
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stop 'Unable to put psi on ZMQ server'
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endif
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if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then
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stop 'Unable to put N_det_generators on ZMQ server'
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endif
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if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then
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stop 'Unable to put N_det_selectors on ZMQ server'
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endif
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if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',energy,size(energy)) == -1) then
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stop 'Unable to put energy on ZMQ server'
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endif
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do i_generator=1,N_det_generators
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$skip
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write(task,*) i_generator
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integer, external :: add_task_to_taskserver
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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) == -1) then
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stop 'Unable to add task to taskserver'
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endif
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enddo
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allocate ( pt2_generators(N_states,N_det_generators), &
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norm_pert_generators(N_states,N_det_generators), &
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H_pert_diag_generators(N_states,N_det_generators) )
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PROVIDE nproc N_states
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i) &
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!$OMP SHARED(zmq_socket_pair,N_states, pt2_generators, norm_pert_generators, H_pert_diag_generators, n, task_id, i_generator,zmq_socket_pull) &
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!$OMP num_threads(nproc+1)
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i = omp_get_thread_num()
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if (i == 0) then
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call $subroutine_collector(zmq_socket_pull)
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integer :: n, task_id
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call pull_pt2(zmq_socket_pair, pt2_generators, norm_pert_generators, H_pert_diag_generators, i_generator, size(pt2_generators), n, task_id)
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else
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call $subroutine_slave_inproc(i)
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endif
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!$OMP END PARALLEL
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call end_zmq_pair_socket(zmq_socket_pair)
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call end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'$subroutine')
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$copy_buffer
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$generate_psi_guess
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deallocate ( pt2_generators, norm_pert_generators, H_pert_diag_generators)
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end
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subroutine $subroutine_slave_tcp(iproc)
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implicit none
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integer, intent(in) :: iproc
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BEGIN_DOC
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! Computes a buffer over the network
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END_DOC
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call $subroutine_slave(0,iproc)
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end
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subroutine $subroutine_slave_inproc(iproc)
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implicit none
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integer, intent(in) :: iproc
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BEGIN_DOC
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! Computes a buffer using threads
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END_DOC
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call $subroutine_slave(1,iproc)
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end
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subroutine $subroutine_slave(thread, iproc)
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implicit none
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use omp_lib
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use bitmasks
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use f77_zmq
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integer, intent(in) :: thread
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BEGIN_DOC
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! Calls H_apply on the HF determinant and selects all connected single and double
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! excitations (of the same symmetry). Auto-generated by the :file:`generate_h_apply` script.
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END_DOC
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integer, intent(in) :: iproc
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integer :: i_generator
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double precision :: wall_0, wall_1
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integer(bit_kind), allocatable :: mask(:,:,:)
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integer :: ispin, k
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double precision, allocatable :: fock_diag_tmp(:,:)
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double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
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integer :: worker_id, task_id, rc, N_st
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character*(512) :: task
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integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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integer(ZMQ_PTR),external :: new_zmq_push_socket
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integer(ZMQ_PTR) :: zmq_socket_push
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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integer, external :: connect_to_taskserver
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if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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return
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endif
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zmq_socket_push = new_zmq_push_socket(thread)
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N_st = N_states
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allocate( pt2(N_st), norm_pert(N_st), H_pert_diag(N_st), &
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mask(N_int,2,6), fock_diag_tmp(2,mo_num+1) )
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do
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integer, external :: get_task_from_taskserver
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if (get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task) == -1) then
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exit
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endif
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if (task_id == 0) exit
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read(task,*) i_generator
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! Compute diagonal of the Fock matrix
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call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
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pt2 = 0.d0
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norm_pert = 0.d0
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H_pert_diag = 0.d0
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! Create bit masks for holes and particles
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do ispin=1,2
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do k=1,N_int
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mask(k,ispin,s_hole) = &
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iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), &
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psi_det_generators(k,ispin,i_generator) )
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mask(k,ispin,s_part) = &
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iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), &
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not(psi_det_generators(k,ispin,i_generator)) )
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mask(k,ispin,d_hole1) = &
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iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), &
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psi_det_generators(k,ispin,i_generator) )
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mask(k,ispin,d_part1) = &
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iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), &
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not(psi_det_generators(k,ispin,i_generator)) )
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mask(k,ispin,d_hole2) = &
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iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), &
|
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psi_det_generators(k,ispin,i_generator) )
|
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mask(k,ispin,d_part2) = &
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iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), &
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not (psi_det_generators(k,ispin,i_generator)) )
|
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enddo
|
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enddo
|
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|
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if($do_double_excitations)then
|
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call $subroutine_diexc(psi_det_generators(1,1,i_generator), &
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psi_det_generators(1,1,1), &
|
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mask(1,1,d_hole1), mask(1,1,d_part1), &
|
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mask(1,1,d_hole2), mask(1,1,d_part2), &
|
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fock_diag_tmp, i_generator, iproc $params_post)
|
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endif
|
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if($do_mono_excitations)then
|
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call $subroutine_monoexc(psi_det_generators(1,1,i_generator), &
|
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mask(1,1,s_hole ), mask(1,1,s_part ), &
|
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fock_diag_tmp, i_generator, iproc $params_post)
|
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endif
|
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|
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integer, external :: task_done_to_taskserver
|
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if (task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_id) == -1) then
|
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print *, irp_here, ': Unable to send task_done'
|
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endif
|
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call push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,task_id)
|
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|
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enddo
|
||||
|
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deallocate( mask, fock_diag_tmp, pt2, norm_pert, H_pert_diag )
|
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|
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|
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integer, external :: disconnect_from_taskserver
|
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if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then
|
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continue
|
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endif
|
||||
call end_zmq_push_socket(zmq_socket_push,thread)
|
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||
|
||||
end
|
||||
|
||||
subroutine $subroutine_collector(zmq_socket_pull)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Collects results from the selection in an array of generators
|
||||
END_DOC
|
||||
|
||||
integer :: k, rc
|
||||
|
||||
integer(ZMQ_PTR), external :: new_zmq_pull_socket
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
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integer*8 :: control, accu
|
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integer :: n, more, task_id, i_generator
|
||||
|
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integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||
|
||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||
|
||||
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
|
||||
double precision, allocatable :: pt2_result(:,:), norm_pert_result(:,:), H_pert_diag_result(:,:)
|
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allocate (pt2(N_states), norm_pert(N_states), H_pert_diag(N_states))
|
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allocate (pt2_result(N_states,N_det_generators), norm_pert_result(N_states,N_det_generators), &
|
||||
H_pert_diag_result(N_states,N_det_generators))
|
||||
|
||||
pt2_result = 0.d0
|
||||
norm_pert_result = 0.d0
|
||||
H_pert_diag_result = 0.d0
|
||||
accu = 0_8
|
||||
more = 1
|
||||
do while (more == 1)
|
||||
|
||||
call pull_pt2(zmq_socket_pull, pt2, norm_pert, H_pert_diag, i_generator, N_states, n, task_id)
|
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if (n > 0) then
|
||||
do k=1,N_states
|
||||
pt2_result(k,i_generator) = pt2(k)
|
||||
norm_pert_result(k,i_generator) = norm_pert(k)
|
||||
H_pert_diag_result(k,i_generator) = H_pert_diag(k)
|
||||
enddo
|
||||
accu = accu + 1_8
|
||||
integer, external :: zmq_delete_task
|
||||
if (zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) == -1) then
|
||||
stop 'Unable to delete task'
|
||||
endif
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||
|
||||
|
||||
integer(ZMQ_PTR), external :: new_zmq_pair_socket
|
||||
integer(ZMQ_PTR) :: socket_result
|
||||
|
||||
socket_result = new_zmq_pair_socket(.False.)
|
||||
|
||||
call push_pt2(socket_result, pt2_result, norm_pert_result, H_pert_diag_result, i_generator, &
|
||||
N_states*N_det_generators,0)
|
||||
|
||||
deallocate (pt2, norm_pert, H_pert_diag, pt2_result, norm_pert_result, H_pert_diag_result)
|
||||
|
||||
call end_zmq_pair_socket(socket_result)
|
||||
|
||||
end
|
||||
|
||||
|
||||
@ -1,7 +1,7 @@
|
||||
BEGIN_PROVIDER [ double precision, ref_bitmask_energy ]
|
||||
&BEGIN_PROVIDER [ double precision, ref_bitmask_one_e_energy ]
|
||||
&BEGIN_PROVIDER [ double precision, ref_bitmask_kinetic_energy ]
|
||||
&BEGIN_PROVIDER [ double precision, ref_bitmask_e_n_energy ]
|
||||
&BEGIN_PROVIDER [ double precision, ref_bitmask_n_e_energy ]
|
||||
&BEGIN_PROVIDER [ double precision, ref_bitmask_two_e_energy ]
|
||||
&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_ab ]
|
||||
&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_bb ]
|
||||
@ -23,19 +23,19 @@
|
||||
ref_bitmask_energy = 0.d0
|
||||
ref_bitmask_one_e_energy = 0.d0
|
||||
ref_bitmask_kinetic_energy = 0.d0
|
||||
ref_bitmask_e_n_energy = 0.d0
|
||||
ref_bitmask_n_e_energy = 0.d0
|
||||
ref_bitmask_two_e_energy = 0.d0
|
||||
|
||||
do i = 1, elec_beta_num
|
||||
ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1)) + mo_one_e_integrals(occ(i,2),occ(i,2))
|
||||
ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1)) + mo_kinetic_integrals(occ(i,2),occ(i,2))
|
||||
ref_bitmask_e_n_energy += mo_integrals_n_e(occ(i,1),occ(i,1)) + mo_integrals_n_e(occ(i,2),occ(i,2))
|
||||
ref_bitmask_n_e_energy += mo_integrals_n_e(occ(i,1),occ(i,1)) + mo_integrals_n_e(occ(i,2),occ(i,2))
|
||||
enddo
|
||||
|
||||
do i = elec_beta_num+1,elec_alpha_num
|
||||
ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1))
|
||||
ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1))
|
||||
ref_bitmask_e_n_energy += mo_integrals_n_e(occ(i,1),occ(i,1))
|
||||
ref_bitmask_n_e_energy += mo_integrals_n_e(occ(i,1),occ(i,1))
|
||||
enddo
|
||||
|
||||
do j= 1, elec_alpha_num
|
||||
@ -55,7 +55,7 @@
|
||||
ref_bitmask_energy += mo_two_e_integrals_jj(occ(i,1),occ(j,2))
|
||||
enddo
|
||||
enddo
|
||||
ref_bitmask_one_e_energy = ref_bitmask_kinetic_energy + ref_bitmask_e_n_energy
|
||||
ref_bitmask_one_e_energy = ref_bitmask_kinetic_energy + ref_bitmask_n_e_energy
|
||||
|
||||
ref_bitmask_energy_ab = 0.d0
|
||||
do i = 1, elec_alpha_num
|
||||
|
||||
Loading…
Reference in New Issue
Block a user