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Compatibility with EZFIO v1.6.0
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parent
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2
configure
vendored
2
configure
vendored
@ -19,7 +19,7 @@ unset CCXX
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BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz"
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BUBBLE_URL="https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz"
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DOCOPT_URL="https://github.com/docopt/docopt/archive/0.6.2.tar.gz"
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EZFIO_URL="https://gitlab.com/scemama/EZFIO/-/archive/v1.4.0/EZFIO-v1.4.0.tar.gz"
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EZFIO_URL="https://gitlab.com/scemama/EZFIO/-/archive/v1.6.0/EZFIO-v1.6.0.tar.gz"
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F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
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GMP_URL="ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2"
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IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v1.7.6/irpf90-v1.7.6.tar.gz"
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@ -23,7 +23,7 @@ size: (mo_basis.mo_num)
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[mo_class]
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type: MO_class
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doc: [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class`
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interface: ezfio, provider
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interface: ezfio
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size: (mo_basis.mo_num)
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[ao_md5]
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40
src/mo_basis/mo_class.irp.f
Normal file
40
src/mo_basis/mo_class.irp.f
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@ -0,0 +1,40 @@
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! DO NOT MODIFY BY HAND
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! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
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! from file /home/eginer/programs/qp2/src/mo_basis/EZFIO.cfg
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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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PROVIDE ezfio_filename
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if (mpi_master) then
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if (size(mo_class) == 0) return
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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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else
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mo_class(:) = 'Active'
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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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@ -16,6 +16,7 @@ subroutine save_mos
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enddo
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call ezfio_set_mo_basis_mo_coef(buffer)
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call ezfio_set_mo_basis_mo_occ(mo_occ)
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call ezfio_set_mo_basis_mo_class(mo_class)
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deallocate (buffer)
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end
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@ -61,6 +62,7 @@ subroutine save_mos_truncated(n)
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enddo
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call ezfio_set_mo_basis_mo_coef(buffer)
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call ezfio_set_mo_basis_mo_occ(mo_occ)
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call ezfio_set_mo_basis_mo_class(mo_class)
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deallocate (buffer)
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end
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