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https://github.com/pfloos/quack
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27 lines
612 B
Fortran
27 lines
612 B
Fortran
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subroutine Hartree_matrix_MO_basis(nBas,c,P,Hc,G,H)
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! Compute Hartree matrix in the MO basis
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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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double precision,intent(in) :: c(nBas,nBas),P(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas),G(nBas,nBas,nBas,nBas)
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! Output variables
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double precision,intent(out) :: H(nBas,nBas)
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! Compute Hartree matrix in the AO basis
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call Hartree_matrix_AO_basis(nBas,P,Hc,G,H)
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! Transform Hartree matrix in the MO basis
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H = matmul(transpose(c),matmul(H,c))
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end subroutine Hartree_matrix_MO_basis
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