Added export_integrals
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program export_integrals_ao
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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(ao_num,ao_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,ao_num
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do i=1,ao_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 AO 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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! E.qp : Contains the nuclear repulsion energy
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!
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! T.qp : kinetic energy integrals
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!
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! S.qp : overlap matrix
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!
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! P.qp : pseudopotential integrals
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!
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! V.qp : electron-nucleus potential
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!
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! W.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 :: get_ao_two_e_integral
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allocate (A(ao_num,ao_num))
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call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion)
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call write_2d('T.qp',ao_kinetic_integrals)
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call write_2d('S.qp',ao_overlap)
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call write_2d('P.qp',ao_pseudo_integrals)
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call write_2d('V.qp',ao_integrals_n_e)
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iunit = getunitandopen('E.qp','w')
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write(iunit,*) nuclear_repulsion
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close(iunit)
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iunit = getunitandopen('W.qp','w')
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do l=1,ao_num
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do k=1,ao_num
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do j=1,ao_num
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do i=1,ao_num
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integral = get_ao_two_e_integral(i,j,k,l,ao_integrals_map)
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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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@ -0,0 +1,80 @@
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program export_integrals_mo
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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 :: get_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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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=1,mo_num
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do i=1,mo_num
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integral = get_mo_two_e_integral(i,j,k,l,mo_integrals_map)
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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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@ -1,4 +1,4 @@
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#!/usr/bin/env python2
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#!/usr/bin/env python3
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#
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# Modified from the QMCPACK interface developed by @tapplencourt and @abenali
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@ -1,15 +1,15 @@
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use bitmasks
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BEGIN_SHELL [ /usr/bin/env python2 ]
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BEGIN_SHELL [ /usr/bin/env python3 ]
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from generate_h_apply import *
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from perturbation import perturbations
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s = H_apply("mp2")
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s.set_perturbation("Moller_plesset")
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#s.set_perturbation("epstein_nesbet")
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print s
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print(s)
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s = H_apply("mp2_selection")
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s.set_selection_pt2("Moller_Plesset")
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print s
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print(s)
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END_SHELL
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