2022-07-01 12:40:36 +02:00
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use trexio
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2019-10-24 21:41:54 +02:00
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BEGIN_PROVIDER [ character*(32), mo_class , (mo_num) ]
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implicit none
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BEGIN_DOC
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! [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class`
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END_DOC
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logical :: has
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2022-07-01 12:40:36 +02:00
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integer(trexio_exit_code) :: rc
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PROVIDE ezfio_filename trexio_file
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mo_class(:) = 'Active'
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2019-10-24 21:41:54 +02:00
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if (mpi_master) then
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if (size(mo_class) == 0) return
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2022-07-01 12:40:36 +02:00
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if (use_trexio) then
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rc = trexio_has_mo_class(trexio_file)
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if (rc == TREXIO_SUCCESS) then
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rc = trexio_read_mo_class(trexio_file, mo_class, len(mo_class(1)))
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call trexio_assert(rc, TREXIO_SUCCESS)
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endif
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2019-10-24 21:41:54 +02:00
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else
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2022-07-01 12:40:36 +02:00
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call ezfio_has_mo_basis_mo_class(has)
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if (has) then
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write(6,'(A)') '.. >>>>> [ IO READ: mo_class ] <<<<< ..'
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call ezfio_get_mo_basis_mo_class(mo_class)
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endif
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2019-10-24 21:41:54 +02:00
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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( mo_class, (mo_num)*32, MPI_CHARACTER, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read mo_class 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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