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QuAcK/src/utils/read_molecule.f90

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subroutine read_molecule(nNuc,nO,nC,nR)
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! Read number of atoms and number of electrons
implicit none
include 'parameters.h'
! Local variables
integer :: nCore
integer :: nRyd
! Output variables
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integer,intent(out) :: nNuc
integer,intent(out) :: nO(nspin)
integer,intent(out) :: nC(nspin)
integer,intent(out) :: nR(nspin)
! Open file with geometry specification
open(unit=1,file='input/molecule')
! Read number of atoms and number of electrons
read(1,*)
read(1,*) nNuc,nO(1),nO(2),nCore,nRyd
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if(mod(nCore,2) /= 0 .or. mod(nRyd,2) /= 0) then
print*, 'The number of core and Rydberg electrons must be even!'
stop
end if
nC(:) = nCore/2
nR(:) = nRyd/2
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! Print results
write(*,'(A28)') '----------------------'
write(*,'(A28,1X,I16)') 'Number of atoms',nNuc
write(*,'(A28)') '----------------------'
write(*,*)
write(*,'(A28)') '----------------------'
write(*,'(A28,1X,I16)') 'Number of spin-up electrons',nO(1)
write(*,'(A28,1X,I16)') 'Number of spin-down electrons',nO(2)
write(*,'(A28,1X,I16)') ' Total number of electrons',sum(nO(:))
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write(*,'(A28)') '----------------------'
write(*,*)
write(*,'(A28)') '----------------------'
write(*,'(A28,1X,I16)') 'Number of core electrons',sum(nC(:))
write(*,'(A28,1X,I16)') 'Number of Rydberg electrons',sum(nR(:))
write(*,'(A28)') '----------------------'
write(*,*)
! Close file with geometry specification
close(unit=1)
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end subroutine