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85 lines
2.0 KiB
Fortran
85 lines
2.0 KiB
Fortran
program export_integrals_mo
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PROVIDE mo_two_e_integrals_in_map
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call run
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end
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subroutine write_2d(name,A)
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implicit none
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character*(*), intent(in) :: name
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double precision, intent(in) :: A(mo_num,mo_num)
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integer :: i, j
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integer :: iunit
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integer :: getunitandopen
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iunit = getunitandopen(name,'w')
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do j=1,mo_num
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do i=1,mo_num
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if (A(i,j) /= 0.d0) then
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write (iunit,*) i,j, A(i,j)
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endif
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enddo
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enddo
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close(iunit)
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end
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subroutine run
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use map_module
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implicit none
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BEGIN_DOC
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! Program to import integrals in the MO basis.
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!
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! one-electron integrals : format is : i j value
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! two-electron integrals : format is : i j k l value
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! Dirac's notation is used : <ij|kl> is <r1 r2|r1 r2>
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!
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! These files are read:
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!
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! T_mo.qp : kinetic energy integrals
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!
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! P_mo.qp : pseudopotential integrals
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!
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! V_mo.qp : electron-nucleus potential
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!
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! W_mo.qp : electron repulsion integrals
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!
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END_DOC
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integer :: iunit
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integer :: getunitandopen
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integer :: i,j,k,l
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double precision :: integral
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double precision, allocatable :: A(:,:)
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integer :: n_integrals
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integer(key_kind) :: idx
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double precision, external :: mo_two_e_integral
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allocate (A(mo_num,mo_num))
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call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion)
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call write_2d('T_mo.qp',mo_kinetic_integrals)
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call write_2d('P_mo.qp',mo_pseudo_integrals)
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call write_2d('V_mo.qp',mo_integrals_n_e)
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call write_2d('H_mo.qp',mo_one_e_integrals)
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iunit = getunitandopen('W_mo.qp','w')
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do l=1,mo_num
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do k=1,mo_num
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do j=l,mo_num
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do i=k,mo_num
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if (i==j .and. k<l) cycle
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integral = mo_two_e_integral(i,j,k,l)
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if (integral /= 0.d0) then
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write (iunit,'(4(I5,2X),E22.15)') i,j,k,l, integral
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endif
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enddo
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enddo
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enddo
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enddo
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close(iunit)
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end
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