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https://github.com/LCPQ/quantum_package
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52 lines
869 B
Fortran
52 lines
869 B
Fortran
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subroutine NOFT_core(nMO,ET,EV,n)
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implicit none
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BEGIN_DOC
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! Core energy for NOFT
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END_DOC
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! Input variables
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integer,intent(in) :: nMO
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double precision,intent(in) :: n(nMO)
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! Local variables
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integer :: i
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! Output variables
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double precision,intent(out) :: ET,EV
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! Compute kinetic energy
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ET = 0d0
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do i=1,nMO
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ET = ET + n(i)*mo_kinetic_integral(i,i)
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enddo
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ET = 2d0*ET
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! Compute nuclear attraction energy
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EV = 0d0
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do i=1,nMO
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EV = EV + n(i)*mo_nucl_elec_integral(i,i)
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enddo
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EV = 2d0*EV
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! Dump energies
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print*, '*******************************'
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print*, '*** Core energies ***'
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print*, '*******************************'
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print*, ''
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print*, 'Kinetic energy = ',ET
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print*, 'Nuclear attraction energy = ',EV
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print*, ''
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end subroutine NOFT_core
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