mirror of https://github.com/pfloos/quack
48 lines
888 B
Fortran
48 lines
888 B
Fortran
subroutine read_CAP_integrals(nBas,W)
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! Read one- and two-electron integrals 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
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integer :: mu,nu
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double precision :: wx,wy,wz
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! Output variables
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double precision,intent(out) :: W(nBas,nBas)
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! Open file with integrals
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debug = .false.
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open(unit=31,file='int/CAP.dat')
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! Read CAP integrals
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W(:,:) = 0d0
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do
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read(31,*,end=31) mu,nu,wx,wy,wz
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W(mu,nu) = wx + wy + wz
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W(nu,mu) = wx + wy + wz
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end do
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31 close(unit=31)
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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)') 'CAP integrals'
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write(*,'(A28)') '----------------------'
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call matout(nBas,nBas,W)
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write(*,*)
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end if
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end subroutine
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