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https://github.com/pfloos/quack
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54 lines
1.0 KiB
Fortran
54 lines
1.0 KiB
Fortran
subroutine norm_trial(nBas,nO,c,P,Norm,NormSq)
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! Initialize weight function
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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,nO
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double precision,intent(inout):: c(nBas,nO),P(nBas,nBas)
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! Local variables
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double precision,allocatable :: S(:,:),T(:,:),V(:,:),Hc(:,:),G(:,:,:,:)
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integer :: mu,nu,la,si
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! Output variables
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double precision,intent(inout):: Norm,NormSq
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! Memory allocation for one- and two-electron integrals
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allocate(S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas),G(nBas,nBas,nBas,nBas))
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! Read integrals
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call read_integrals(nBas,S,T,V,Hc,G)
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! Compute normalization factor
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P = 2d0*matmul(c,transpose(c))
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Norm = 0d0
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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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Norm = Norm + P(mu,nu)*P(la,si)*G(mu,la,nu,si)
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enddo
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enddo
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enddo
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enddo
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Norm = Norm*Norm
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NormSq = Norm*Norm
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write(*,*)
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write(*,*) 'Normalization of trial wave function: ',Norm
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write(*,*)
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end subroutine norm_trial
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