mirror of https://github.com/pfloos/quack
75 lines
1.7 KiB
Fortran
75 lines
1.7 KiB
Fortran
subroutine read_geometry(nNuc,ZNuc,rNuc,ENuc)
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! Read molecular geometry
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implicit none
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include 'parameters.h'
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! Ouput variables
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integer,intent(in) :: nNuc
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! Local variables
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integer :: i,j
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double precision :: RAB
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character(len=2) :: El
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integer,external :: element_number
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! Ouput variables
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double precision,intent(out) :: ZNuc(nNuc),rNuc(nNuc,ncart),ENuc
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! Open file with geometry specification
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open(unit=10,file='input/molecule')
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open(unit=11,file='input/molecule.xyz')
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! Read geometry and create xyz file for integrals
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read(10,*)
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read(10,*)
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read(10,*)
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write(11,'(I3)') nNuc
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write(11,*)
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do i=1,nNuc
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read(10,*) El,rNuc(i,1),rNuc(i,2),rNuc(i,3)
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write(11,'(A3,1X,3F16.10)') El,rNuc(i,1)*BoToAn,rNuc(i,2)*BoToAn,rNuc(i,3)*BoToAn
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ZNuc(i) = dble(element_number(El))
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enddo
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! Compute nuclear repulsion energy
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ENuc = 0
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do i=1,nNuc-1
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do j=i+1,nNuc
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RAB = (rNuc(i,1)-rNuc(j,1))**2 + (rNuc(i,2)-rNuc(j,2))**2 + (rNuc(i,3)-rNuc(j,3))**2
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ENuc = ENuc + ZNuc(i)*ZNuc(j)/(AnToBo*sqrt(RAB))
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enddo
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enddo
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! Close file with geometry specification
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close(unit=10)
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close(unit=11)
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! Print geometry
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write(*,'(A28)') '------------------'
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write(*,'(A28)') 'Molecular geometry'
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write(*,'(A28)') '------------------'
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do i=1,nNuc
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write(*,'(A28,1X,I16)') 'Atom n. ',i
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write(*,'(A28,1X,F16.10)') 'Z = ',ZNuc(i)
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write(*,'(A28,1X,F16.10,F16.10,F16.10)') 'Atom coordinates:',(rNuc(i,j),j=1,ncart)
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enddo
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write(*,*)
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write(*,'(A28)') '------------------'
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write(*,'(A28,1X,F16.10)') 'Nuclear repulsion energy = ',ENuc
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write(*,'(A28)') '------------------'
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write(*,*)
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end subroutine read_geometry
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