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https://github.com/pfloos/quack
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170 lines
3.4 KiB
Fortran
170 lines
3.4 KiB
Fortran
subroutine read_F12_integrals(nBas,S,C,F,Y,FC)
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! Read one- and two-electron integrals from files
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implicit none
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! Input variables
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integer,intent(in) :: nBas
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double precision,intent(in) :: S(nBas,nBas)
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! Local variables
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logical :: debug
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integer :: mu,nu,la,si,ka,ta
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double precision :: ERI,F12,Yuk,F13C12,ExpS
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! Output variables
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double precision,intent(out) :: C(nBas,nBas,nBas,nBas)
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double precision,intent(out) :: F(nBas,nBas,nBas,nBas)
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double precision,intent(out) :: Y(nBas,nBas,nBas,nBas)
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double precision,intent(out) :: FC(nBas,nBas,nBas,nBas,nBas,nBas)
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debug = .false.
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! Open file with integrals
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open(unit=21,file='int/ERI.dat')
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open(unit=22,file='int/F12.dat')
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open(unit=23,file='int/Yuk.dat')
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open(unit=31,file='int/3eInt_Type1.dat')
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! Read 1/r12 integrals
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C = 0d0
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do
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read(21,*,end=21) mu,nu,la,si,ERI
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! <12|34>
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C(mu,nu,la,si) = ERI
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! <32|14>
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C(la,nu,mu,si) = ERI
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! <14|32>
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C(mu,si,la,nu) = ERI
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! <34|12>
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C(la,si,mu,nu) = ERI
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! <41|23>
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C(si,mu,nu,la) = ERI
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! <23|41>
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C(nu,la,si,mu) = ERI
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! <21|43>
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C(nu,mu,si,la) = ERI
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! <43|21>
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C(si,la,nu,mu) = ERI
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enddo
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21 close(unit=21)
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! Read f12 integrals
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F = 0d0
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do
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read(22,*,end=22) mu,nu,la,si,F12
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! <12|34>
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F(mu,nu,la,si) = F12
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! <32|14>
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F(la,nu,mu,si) = F12
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! <14|32>
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F(mu,si,la,nu) = F12
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! <34|12>
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F(la,si,mu,nu) = F12
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! <41|23>
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F(si,mu,nu,la) = F12
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! <23|41>
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F(nu,la,si,mu) = F12
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! <21|43>
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F(nu,mu,si,la) = F12
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! <43|21>
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F(si,la,nu,mu) = F12
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enddo
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22 close(unit=22)
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! Read f12/r12 integrals
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Y = 0d0
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do
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read(23,*,end=23) mu,nu,la,si,Yuk
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! <12|34>
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Y(mu,nu,la,si) = Yuk
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! <32|14>
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Y(la,nu,mu,si) = Yuk
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! <14|32>
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Y(mu,si,la,nu) = Yuk
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! <34|12>
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Y(la,si,mu,nu) = Yuk
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! <41|23>
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Y(si,mu,nu,la) = Yuk
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! <23|41>
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Y(nu,la,si,mu) = Yuk
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! <21|43>
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Y(nu,mu,si,la) = Yuk
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! <43|21>
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Y(si,la,nu,mu) = Yuk
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enddo
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23 close(unit=23)
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! Read f13/r12 integrals
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FC = 0d0
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do
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read(31,*,end=31) mu,nu,la,si,ka,ta,F13C12
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FC(mu,nu,la,si,ka,ta) = F13C12
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enddo
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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)') 'Electron repulsion integrals'
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write(*,'(A28)') '----------------------'
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do la=1,nBas
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do si=1,nBas
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call matout(nBas,nBas,C(1,1,la,si))
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enddo
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enddo
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write(*,*)
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write(*,'(A28)') '----------------------'
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write(*,'(A28)') 'F12 integrals'
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write(*,'(A28)') '----------------------'
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do la=1,nBas
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do si=1,nBas
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call matout(nBas,nBas,F(1,1,la,si))
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enddo
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enddo
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write(*,*)
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write(*,'(A28)') '----------------------'
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write(*,'(A28)') 'Yukawa integrals'
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write(*,'(A28)') '----------------------'
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do la=1,nBas
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do si=1,nBas
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call matout(nBas,nBas,Y(1,1,la,si))
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enddo
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enddo
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write(*,*)
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endif
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! Read exponent of Slater geminal
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open(unit=4,file='input/geminal')
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read(4,*) ExpS
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close(unit=4)
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! Transform two-electron integrals
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! do mu=1,nBas
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! do nu=1,nBas
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! do la=1,nBas
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! do si=1,nBas
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! F(mu,nu,la,si) = (S(mu,la)*S(nu,si) - F(mu,nu,la,si))/ExpS
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! Y(mu,nu,la,si) = (C(mu,nu,la,si) - Y(mu,nu,la,si))/ExpS
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! enddo
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! enddo
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! enddo
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! enddo
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end subroutine read_F12_integrals
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