mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-06 22:23:55 +01:00
54 lines
1.2 KiB
Fortran
54 lines
1.2 KiB
Fortran
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! ---
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BEGIN_PROVIDER [double precision, mo_coef_aux, (ao_num,mo_num)]
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implicit none
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integer :: i, j
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logical :: exists
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double precision, allocatable :: buffer(:,:)
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PROVIDE ezfio_filename
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if (mpi_master) then
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! Coefs
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call ezfio_has_mo_basis_mo_coef_aux(exists)
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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(exists, 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 mo_coef_aux with MPI'
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endif
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IRP_ENDIF
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if (exists) then
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if (mpi_master) then
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call ezfio_get_mo_basis_mo_coef_aux(mo_coef_aux)
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write(*,*) 'Read mo_coef_aux'
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endif
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IRP_IF MPI
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call MPI_BCAST(mo_coef_aux, mo_num*ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read mo_coef_aux with MPI'
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endif
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IRP_ENDIF
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else
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! Orthonormalized AO basis
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do i = 1, mo_num
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do j = 1, ao_num
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mo_coef_aux(j,i) = ao_ortho_canonical_coef(j,i)
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enddo
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enddo
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endif
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END_PROVIDER
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