mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-26 14:23:43 +01:00
107 lines
2.5 KiB
Fortran
107 lines
2.5 KiB
Fortran
! 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/loos/quantum_package/src/NOFT/EZFIO.cfg
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BEGIN_PROVIDER [ logical, do_jk_functionals ]
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implicit none
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BEGIN_DOC
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! Compute energies for JK-only functionals
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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_noft_do_jk_functionals(has)
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if (has) then
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call ezfio_get_noft_do_jk_functionals(do_jk_functionals)
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else
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print *, 'noft/do_jk_functionals 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
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST( do_jk_functionals, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read do_jk_functionals 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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if (mpi_master) then
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write(6, *) 'Read do_jk_functionals'
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ logical, do_jkl_functionals ]
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implicit none
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BEGIN_DOC
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! Compute energies for JKL-only functionals (PNOFs)
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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_noft_do_jkl_functionals(has)
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if (has) then
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call ezfio_get_noft_do_jkl_functionals(do_jkl_functionals)
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else
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print *, 'noft/do_jkl_functionals 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
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST( do_jkl_functionals, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read do_jkl_functionals 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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if (mpi_master) then
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write(6, *) 'Read do_jkl_functionals'
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ logical, do_pt2_noft ]
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implicit none
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BEGIN_DOC
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! Compute PT2 correction for NOFT
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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_noft_do_pt2_noft(has)
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if (has) then
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call ezfio_get_noft_do_pt2_noft(do_pt2_noft)
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else
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print *, 'noft/do_pt2_noft 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
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST( do_pt2_noft, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read do_pt2_noft 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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if (mpi_master) then
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write(6, *) 'Read do_pt2_noft'
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endif
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END_PROVIDER
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