2024-08-28 15:07:20 +02:00
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subroutine read_basis_pyscf(nBas_AOs, nO, nV)
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2023-07-03 14:33:48 +02:00
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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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2023-08-21 10:54:33 +02:00
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integer,intent(in) :: nO(nspin)
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2023-07-03 14:33:48 +02:00
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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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2024-08-28 15:07:20 +02:00
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integer,intent(out) :: nBas_AOs
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2023-07-03 14:33:48 +02:00
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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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2024-08-28 15:07:20 +02:00
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read(3, *) nBas_AOs
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2023-07-03 14:33:48 +02:00
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close(unit=3)
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2024-08-28 15:07:20 +02:00
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write(*,'(A38)') '--------------------------------------'
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write(*,'(A38,1X,I16)') 'Number of basis functions (AOs)', nBas_AOs
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write(*,'(A38)') '--------------------------------------'
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2023-07-03 14:33:48 +02:00
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write(*,*)
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! Number of virtual orbitals
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2024-08-28 15:07:20 +02:00
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nV(:) = nBas_AOs - nO(:)
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2023-07-03 14:33:48 +02:00
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end subroutine
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