mirror of https://github.com/pfloos/quack
72 lines
1.5 KiB
Fortran
72 lines
1.5 KiB
Fortran
subroutine read_dipole_integrals(nBas,R)
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! Read one-electron integrals related to dipole moment from files
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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(in) :: nBas
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! Local variables
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logical :: debug = .false.
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integer :: mu,nu
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double precision :: Dip
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! Output variables
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double precision,intent(out) :: R(nBas,nBas,ncart)
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! Open file with integrals
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open(unit=21,file='int/x.dat')
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open(unit=22,file='int/y.dat')
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open(unit=23,file='int/z.dat')
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! Read (x,y,z) integrals
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R(:,:,:) = 0d0
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do
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read(21,*,end=21) mu,nu,Dip
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R(mu,nu,1) = Dip
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R(nu,mu,1) = Dip
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end do
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21 close(unit=21)
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do
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read(22,*,end=22) mu,nu,Dip
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R(mu,nu,2) = Dip
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R(nu,mu,2) = Dip
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end do
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22 close(unit=22)
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do
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read(23,*,end=23) mu,nu,Dip
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R(mu,nu,3) = Dip
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R(nu,mu,3) = Dip
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end do
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23 close(unit=23)
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! Print results
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if(debug) then
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write(*,'(A28)') '----------------------'
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write(*,'(A28)') '(mu|x|nu) integrals'
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write(*,'(A28)') '----------------------'
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call matout(nBas,nBas,R(:,:,1))
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write(*,*)
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write(*,'(A28)') '----------------------'
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write(*,'(A28)') '(mu|y|nu) integrals'
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write(*,'(A28)') '----------------------'
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call matout(nBas,nBas,R(:,:,2))
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write(*,*)
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write(*,'(A28)') '----------------------'
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write(*,'(A28)') '(mu|z|nu) integrals'
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write(*,'(A28)') '----------------------'
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call matout(nBas,nBas,R(:,:,3))
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end if
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end subroutine
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