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https://github.com/pfloos/quack
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53 lines
1.2 KiB
Fortran
53 lines
1.2 KiB
Fortran
subroutine read_basis_pyscf(working_dir,nBas,nO,nV)
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! Read basis set information from PySCF
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nO(nspin)
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character(len=256),intent(in) :: working_dir
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! Output variables
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integer,intent(out) :: nV(nspin)
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integer,intent(out) :: nBas
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! Local variables
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integer :: status
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character(len=256) :: file_path
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!------------------------------------------------------------------------
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! Primary basis set information
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!------------------------------------------------------------------------
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file_path = trim(working_dir) // '/int/nBas.dat'
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open(unit=3, file=file_path, status='old', action='read', iostat=status)
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if(status /= 0) then
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print *, "Error opening file: ", file_path
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stop
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else
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read(3, *) nBas
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endif
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close(unit=3)
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! write(*,'(A38)') '--------------------------------------'
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! write(*,'(A38,1X,I16)') 'Number of basis functions (AOs)', nBas
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! write(*,'(A38)') '--------------------------------------'
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! write(*,*)
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! Number of virtual orbitals
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nV(:) = nBas - nO(:)
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end subroutine
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