207 lines
5.1 KiB
Fortran
207 lines
5.1 KiB
Fortran
use bitmasks
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BEGIN_PROVIDER [integer, ormas_mstart, (ormas_n_space) ]
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implicit none
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BEGIN_DOC
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! first orbital idx in each active space
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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if (mpi_master) then
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call ezfio_has_bitmask_ormas_mstart(has)
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if (has) then
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! write(6,'(A)') '.. >>>>> [ IO READ: ormas_mstart ] <<<<< ..'
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call ezfio_get_bitmask_ormas_mstart(ormas_mstart)
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ASSERT (ormas_mstart(1).eq.1)
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else if (ormas_n_space.eq.1) then
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ormas_mstart = 1
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else
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print *, 'bitmask/ormas_mstart not found in EZFIO file'
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stop 1
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endif
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST( ormas_mstart, ormas_n_space, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read ormas_mstart with MPI'
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endif
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IRP_ENDIF
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! call write_time(6)
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END_PROVIDER
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BEGIN_PROVIDER [integer, ormas_min_e, (ormas_n_space) ]
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implicit none
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BEGIN_DOC
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! min nelec in each active space
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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if (mpi_master) then
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call ezfio_has_bitmask_ormas_min_e(has)
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if (has) then
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! write(6,'(A)') '.. >>>>> [ IO READ: ormas_min_e ] <<<<< ..'
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call ezfio_get_bitmask_ormas_min_e(ormas_min_e)
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else if (ormas_n_space.eq.1) then
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ormas_min_e = 0
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else
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print *, 'bitmask/ormas_min_e not found in EZFIO file'
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stop 1
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endif
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST( ormas_min_e, ormas_n_space, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read ormas_min_e with MPI'
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endif
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IRP_ENDIF
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! call write_time(6)
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END_PROVIDER
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BEGIN_PROVIDER [integer, ormas_max_e, (ormas_n_space) ]
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implicit none
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BEGIN_DOC
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! max nelec in each active space
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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if (mpi_master) then
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call ezfio_has_bitmask_ormas_max_e(has)
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if (has) then
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! write(6,'(A)') '.. >>>>> [ IO READ: ormas_max_e ] <<<<< ..'
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call ezfio_get_bitmask_ormas_max_e(ormas_max_e)
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else if (ormas_n_space.eq.1) then
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ormas_max_e = elec_num
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else
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print *, 'bitmask/ormas_max_e not found in EZFIO file'
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stop 1
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endif
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST( ormas_max_e, ormas_n_space, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read ormas_max_e with MPI'
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endif
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IRP_ENDIF
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! call write_time(6)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, ormas_n_orb, (ormas_n_space) ]
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&BEGIN_PROVIDER [ integer, ormas_max_n_orb ]
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implicit none
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BEGIN_DOC
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! number of orbitals in each ormas space
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END_DOC
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integer :: i
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ormas_n_orb = 0
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ormas_n_orb(ormas_n_space) = mo_num + 1 - ormas_mstart(ormas_n_space)
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do i = ormas_n_space-1, 1, -1
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ormas_n_orb(i) = ormas_mstart(i+1) - ormas_mstart(i)
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ASSERT (ormas_n_orb(i).ge.1)
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enddo
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ormas_max_n_orb = maxval(ormas_n_orb)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, ormas_list_orb, (ormas_max_n_orb, ormas_n_space) ]
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implicit none
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BEGIN_DOC
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! list of orbitals in each ormas space
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END_DOC
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integer :: i,j,k
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ormas_list_orb = 0
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i = 1
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do j = 1, ormas_n_space
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do k = 1, ormas_n_orb(j)
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ormas_list_orb(k,j) = i
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i += 1
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), ormas_bitmask, (N_int, ormas_n_space) ]
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implicit none
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BEGIN_DOC
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! bitmask for each ormas space
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END_DOC
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integer :: j
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ormas_bitmask = 0_bit_kind
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do j = 1, ormas_n_space
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call list_to_bitstring(ormas_bitmask(1,j), ormas_list_orb(:,j), ormas_n_orb(j), N_int)
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enddo
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END_PROVIDER
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subroutine ormas_occ(key_in, occupancies)
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implicit none
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BEGIN_DOC
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! number of electrons in each ormas space
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END_DOC
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integer(bit_kind), intent(in) :: key_in(N_int,2)
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integer, intent(out) :: occupancies(ormas_n_space)
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integer :: i,ispin,ispace
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occupancies = 0
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! TODO: get start/end of each space within N_int
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do ispace=1,ormas_n_space
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do ispin=1,2
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do i=1,N_int
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occupancies(ispace) += popcnt(iand(ormas_bitmask(i,ispace),key_in(i,ispin)))
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enddo
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enddo
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enddo
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end
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logical function det_allowed_ormas(key_in)
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implicit none
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BEGIN_DOC
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! return true if det has allowable ormas occupations
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END_DOC
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integer(bit_kind), intent(in) :: key_in(N_int,2)
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integer :: i,ispin,ispace,occ
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det_allowed_ormas = .True.
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if (ormas_n_space.eq.1) return
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det_allowed_ormas = .False.
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! TODO: get start/end of each space within N_int
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do ispace=1,ormas_n_space
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occ = 0
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do ispin=1,2
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do i=1,N_int
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occ += popcnt(iand(ormas_bitmask(i,ispace),key_in(i,ispin)))
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enddo
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enddo
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if ((occ.lt.ormas_min_e(ispace)).or.(occ.gt.ormas_max_e(ispace))) return
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enddo
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det_allowed_ormas = .True.
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end
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