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https://github.com/pfloos/quack
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65 lines
1.6 KiB
Fortran
65 lines
1.6 KiB
Fortran
subroutine read_molecule(nNuc,nEl,nO,nC,nR)
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! Read number of atoms and number of electrons
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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) :: nNuc
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integer,intent(out) :: nEl(nspin)
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integer,intent(out) :: nO(nspin)
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integer,intent(out) :: nC(nspin)
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integer,intent(out) :: nR(nspin)
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! Local variables
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integer :: nCore
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integer :: nRyd
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! Open file with geometry specification
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open(unit=1,file='input/molecule')
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! Read number of atoms and number of electrons
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read(1,*)
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read(1,*) nNuc,nEl(1),nEl(2),nCore,nRyd
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if(mod(nCore,2) /= 0 .or. mod(nRyd,2) /= 0) then
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print*, 'The number of core and Rydberg electrons must be even!'
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stop
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end if
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nO(:) = nEl(:)
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nC(:) = nCore/2
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nR(:) = nRyd
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! Print results
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write(*,'(A28)') '----------------------'
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write(*,'(A28,1X,I16)') 'Number of atoms',nNuc
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write(*,'(A28)') '----------------------'
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write(*,*)
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write(*,'(A28)') '----------------------'
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write(*,'(A28,1X,I16)') 'Number of spin-up electrons',nEl(1)
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write(*,'(A28,1X,I16)') 'Number of spin-down electrons',nEl(2)
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write(*,'(A28,1X,I16)') ' Total number of electrons',sum(nEl(:))
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write(*,'(A28)') '----------------------'
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write(*,*)
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write(*,'(A28)') '----------------------'
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write(*,'(A28,1X,I16)') 'Number of core electrons',sum(nC(:))
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write(*,'(A28,1X,I16)') 'Number of Rydberg electrons',sum(nR(:))
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write(*,'(A28)') '----------------------'
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write(*,*)
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! Close file with geometry specification
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close(unit=1)
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end subroutine read_molecule
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