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https://github.com/pfloos/quack
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37 lines
787 B
Fortran
37 lines
787 B
Fortran
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subroutine read_basis_pyscf(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(out) :: nO(nspin)
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! Local variables
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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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!------------------------------------------------------------------------
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! Primary basis set information
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!------------------------------------------------------------------------
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open(unit=3,file='int/nBas.dat')
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read(3,*) nBas
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close(unit=3)
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write(*,'(A28)') '------------------'
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write(*,'(A28,1X,I16)') 'Number of basis functions',nBas
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write(*,'(A28)') '------------------'
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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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