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https://github.com/LCPQ/quantum_package
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Fixed selection CASSD slave
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21bcaa0bf1
commit
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@ -1,11 +1,12 @@
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program selection_slave
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program prog_selection_slave
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implicit none
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BEGIN_DOC
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! Helper program to compute the PT2 in distributed mode.
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END_DOC
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read_wf = .False.
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SOFT_TOUCH read_wf
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distributed_davidson = .False.
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SOFT_TOUCH read_wf distributed_davidson
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call provide_everything
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call switch_qp_run_to_master
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call run_wf
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@ -23,19 +24,21 @@ subroutine run_wf
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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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double precision :: energy(N_states)
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character*(64) :: states(1)
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character*(64) :: states(4)
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integer :: rc, i
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call provide_everything
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zmq_context = f77_zmq_ctx_new ()
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states(1) = 'selection'
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states(2) = 'davidson'
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states(3) = 'pt2'
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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do
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call wait_for_states(states,zmq_state,1)
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call wait_for_states(states,zmq_state,3)
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if(trim(zmq_state) == 'Stopped') then
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@ -51,43 +54,40 @@ subroutine run_wf
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!$OMP PARALLEL PRIVATE(i)
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i = omp_get_thread_num()
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call selection_slave_tcp(i, energy)
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call run_selection_slave(0, i, energy)
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!$OMP END PARALLEL
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print *, 'Selection done'
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endif
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else if (trim(zmq_state) == 'davidson') then
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end do
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end
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! Davidson
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! --------
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subroutine update_energy(energy)
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implicit none
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double precision, intent(in) :: energy(N_states)
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BEGIN_DOC
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! Update energy when it is received from ZMQ
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END_DOC
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integer :: j,k
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do j=1,N_states
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do k=1,N_det
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CI_eigenvectors(k,j) = psi_coef(k,j)
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enddo
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enddo
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call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int)
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if (.True.) then
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do k=1,N_states
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ci_electronic_energy(k) = energy(k)
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enddo
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TOUCH ci_electronic_energy CI_eigenvectors_s2 CI_eigenvectors
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endif
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print *, 'Davidson'
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call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
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call omp_set_nested(.True.)
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call davidson_slave_tcp(0)
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call omp_set_nested(.False.)
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print *, 'Davidson done'
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call write_double(6,ci_energy,'Energy')
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end
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else if (trim(zmq_state) == 'pt2') then
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subroutine selection_slave_tcp(i,energy)
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implicit none
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double precision, intent(in) :: energy(N_states)
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integer, intent(in) :: i
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! PT2
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! ---
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print *, 'PT2'
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call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
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!$OMP PARALLEL PRIVATE(i)
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i = omp_get_thread_num()
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call run_selection_slave(0, i, energy)
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!$OMP END PARALLEL
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print *, 'PT2 done'
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endif
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end do
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end
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@ -14,9 +14,9 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
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good = .True.
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do k=1,N_int
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good = good .and. ( &
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iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
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iand(not(cas_bitmask(k,1,l)), psi_det_sorted(k,1,i)) == &
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iand(not(cas_bitmask(k,1,l)), HF_bitmask(k,1)) ) .and. ( &
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iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
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iand(not(cas_bitmask(k,2,l)), psi_det_sorted(k,2,i)) == &
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iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2)) )
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enddo
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if (good) then
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@ -46,9 +46,9 @@ END_PROVIDER
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good = .True.
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do k=1,N_int
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good = good .and. ( &
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iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
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iand(not(cas_bitmask(k,1,l)), psi_det_sorted(k,1,i)) == &
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iand(not(cas_bitmask(k,1,l)), HF_bitmask(k,1)) .and. ( &
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iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
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iand(not(cas_bitmask(k,2,l)), psi_det_sorted(k,2,i)) == &
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iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2) )) )
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enddo
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if (good) then
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@ -58,8 +58,8 @@ END_PROVIDER
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if (good) then
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m = m+1
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do k=1,N_int
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psi_det_generators(k,1,m) = psi_det(k,1,i)
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psi_det_generators(k,2,m) = psi_det(k,2,i)
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psi_det_generators(k,1,m) = psi_det_sorted(k,1,i)
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psi_det_generators(k,2,m) = psi_det_sorted(k,2,i)
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enddo
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psi_coef_generators(m,:) = psi_coef(m,:)
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endif
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@ -61,7 +61,10 @@ END_PROVIDER
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endif
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enddo
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if (N_det /= m) then
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print *, N_det, m
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print *, 'N_det = ', N_det
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print *, 'm = ', m
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print *, 'N_det_generators = ', N_det_generators
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print *, 'psi_det_size = ', psi_det_size
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stop 'N_det /= m'
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endif
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END_PROVIDER
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@ -84,23 +84,24 @@ subroutine zmq_get_psi(zmq_to_qp_run_socket, worker_id, energy, size_energy)
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N_states = N_states_read
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N_det = N_det_read
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psi_det_size = psi_det_size_read
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TOUCH psi_det_size N_det N_states
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rc = f77_zmq_recv(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,ZMQ_SNDMORE)
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rc = f77_zmq_recv(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,0)
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if (rc /= N_int*2*N_det*bit_kind) then
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print *, 'f77_zmq_recv(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,ZMQ_SNDMORE)'
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stop 'error'
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endif
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rc = f77_zmq_recv(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,ZMQ_SNDMORE)
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rc = f77_zmq_recv(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,0)
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if (rc /= psi_det_size*N_states*8) then
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print *, '77_zmq_recv(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,ZMQ_SNDMORE)'
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stop 'error'
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endif
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TOUCH psi_det_size N_det N_states psi_det psi_coef
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TOUCH psi_det psi_coef
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rc = f77_zmq_recv(zmq_to_qp_run_socket,energy,size_energy*8,0)
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if (rc /= size_energy*8) then
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print *, 'f77_zmq_recv(zmq_to_qp_run_socket,energy,size_energy*8,0)'
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print *, '77_zmq_recv(zmq_to_qp_run_socket,energy,size_energy*8,0)'
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stop 'error'
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endif
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