mirror of
https://github.com/pfloos/quack
synced 2024-10-31 11:13:47 +01:00
129 lines
2.7 KiB
Fortran
129 lines
2.7 KiB
Fortran
subroutine read_integrals_sph(nEl,nBas,S,T,V,Hc,G)
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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 :: nEl(nspin)
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integer :: mu,nu,la,si
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double precision :: Ov,Kin,Nuc,ERI
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double precision :: rs,R,Rinv
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! Output variables
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double precision,intent(out) :: S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas),G(nBas,nBas,nBas,nBas)
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! Open file with integrals
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debug = .false.
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open(unit=1,file='input/sph')
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read(1,*)
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read(1,*) rs
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R = sqrt(dble(sum(nEl(:))))/2d0*rs
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Rinv = 1d0/R
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print*, 'Scaling integrals by ',R
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open(unit=8 ,file='/Users/loos/Integrals/QuAcK_Sph/Ov.dat')
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open(unit=9 ,file='/Users/loos/Integrals/QuAcK_Sph/Kin.dat')
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open(unit=10,file='/Users/loos/Integrals/QuAcK_Sph/Nuc.dat')
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open(unit=11,file='/Users/loos/Integrals/QuAcK_Sph/ERI.dat')
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! Read overlap integrals
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S(:,:) = 0d0
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do
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read(8,*,end=8) mu,nu,Ov
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S(mu,nu) = Ov
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enddo
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8 close(unit=8)
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! Read kinetic integrals
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T(:,:) = 0d0
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do
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read(9,*,end=9) mu,nu,Kin
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T(mu,nu) = Rinv**2*Kin
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enddo
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9 close(unit=9)
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! Read nuclear integrals
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V(:,:) = 0d0
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do
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read(10,*,end=10) mu,nu,Nuc
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V(mu,nu) = Nuc
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enddo
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10 close(unit=10)
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! Define core Hamiltonian
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Hc(:,:) = T(:,:) + V(:,:)
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! Read nuclear integrals
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G(:,:,:,:) = 0d0
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do
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read(11,*,end=11) mu,nu,la,si,ERI
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ERI = Rinv*ERI
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! <12|34>
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G(mu,nu,la,si) = ERI
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! <32|14>
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G(la,nu,mu,si) = ERI
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! <14|32>
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G(mu,si,la,nu) = ERI
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! <34|12>
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G(la,si,mu,nu) = ERI
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! <41|23>
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G(si,mu,nu,la) = ERI
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! <23|41>
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G(nu,la,si,mu) = ERI
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! <21|43>
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G(nu,mu,si,la) = ERI
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! <43|21>
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G(si,la,nu,mu) = ERI
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enddo
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11 close(unit=11)
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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)') 'Overlap integrals'
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write(*,'(A28)') '----------------------'
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call matout(nBas,nBas,S)
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write(*,*)
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write(*,'(A28)') '----------------------'
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write(*,'(A28)') 'Kinetic integrals'
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write(*,'(A28)') '----------------------'
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call matout(nBas,nBas,T)
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write(*,*)
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write(*,'(A28)') '----------------------'
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write(*,'(A28)') 'Nuclear integrals'
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write(*,'(A28)') '----------------------'
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call matout(nBas,nBas,V)
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write(*,*)
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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,G(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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end subroutine read_integrals_sph
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