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https://github.com/pfloos/quack
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27 lines
601 B
Fortran
27 lines
601 B
Fortran
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subroutine exchange_matrix_MO_basis(nBas,c,P,G,K)
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! Compute exchange 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) :: G(nBas,nBas,nBas,nBas)
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! Output variables
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double precision,intent(out) :: K(nBas,nBas)
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! Compute Hartree Hamiltonian in the AO basis
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call exchange_matrix_AO_basis(nBas,P,G,K)
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! Transform Coulomb matrix in the MO basis
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K = matmul(transpose(c),matmul(K,c))
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end subroutine exchange_matrix_MO_basis
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