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Code Issues Releases Wiki Activity

Fixed masks in MRCC

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This commit is contained in:
Anthony Scemama 2018-10-17 20:06:39 +02:00
parent ec0db34ce5
commit 1e0597dfee
3 changed files with 10 additions and 7 deletions
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9
plugins/dress_zmq/alpha_factory.irp.f
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@ -76,11 +76,12 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
monoBdo = .true.
! Masks adapted for MRCC
do k=1,N_int
hole (k,1) = iand(psi_det_generators(k,1,i_generator), generators_bitmask(k,1,s_hole,bitmask_index))
hole (k,2) = iand(psi_det_generators(k,2,i_generator), generators_bitmask(k,2,s_hole,bitmask_index))
particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), generators_bitmask(k,1,s_part,bitmask_index))
particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), generators_bitmask(k,2,s_part,bitmask_index))
hole (k,1) = iand(psi_det_generators(k,1,i_generator), ior(generators_bitmask(k,1,s_hole,bitmask_index),generators_bitmask(k,1,s_part,bitmask_index) ) )
hole (k,2) = iand(psi_det_generators(k,2,i_generator), ior(generators_bitmask(k,2,s_hole,bitmask_index),generators_bitmask(k,2,s_part,bitmask_index) ) )
particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), ior(generators_bitmask(k,1,s_part,bitmask_index),generators_bitmask(k,1,s_hole,bitmask_index)) )
particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), ior(generators_bitmask(k,2,s_part,bitmask_index),generators_bitmask(k,2,s_hole,bitmask_index)) )
enddo
integer :: N_holes(2), N_particles(2)

6
plugins/dress_zmq/dress_stoch_routines.irp.f
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@ -568,8 +568,8 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
stop 'Unable to delete tasks'
endif
else
!if(task_id(1) /= 0) stop "TASKID"
!i= zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,1,more)
! if(task_id(1) /= 0) stop "TASKID"
! i= zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,1,more)
exit
end if
end do
@ -591,6 +591,7 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
ff = dress_dot_F(m-1)
delta= 0d0
delta_s2 = 0d0
do while(more /= 0)
call pull_dress_results(zmq_socket_pull, m_task, f, edI_task, edI_index, breve_delta_m, task_id, n_tasks)
@ -619,6 +620,7 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
!end do
!print *, "SUM", E(1)+sum(edi(:))
!print *, "DOT", E(1)+tmp
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
end subroutine

2
src/Determinants/save_natorb.irp.f
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@ -4,6 +4,6 @@ program save_natorb
call save_natural_mos
call save_ref_determinant
call ezfio_set_integrals_bielec_disk_access_mo_integrals('None')
call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals('None')
call ezfio_set_mo_one_e_integrals_disk_access_mo_one_integrals('None')
end