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Fix Read Integral (#197)

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* Fix read_integrals

* Fix mo_mono_ints
This commit is contained in:
Thomas Applencourt 2017-06-08 14:30:39 -05:00 committed by Anthony Scemama
parent 84299807f1
commit d533eb50c1
2 changed files with 20 additions and 9 deletions
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4
plugins/read_integral/read_integrals_mo.irp.f
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@ -1,4 +1,4 @@
program print_integrals program read_integrals
call run call run
end end
@ -56,7 +56,7 @@ subroutine run
13 continue 13 continue
close(iunit) close(iunit)
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_values) call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_values, 0.d0)
call map_sort(mo_integrals_map) call map_sort(mo_integrals_map)

25
src/Integrals_Monoelec/mo_mono_ints.irp.f
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@ -3,13 +3,24 @@ BEGIN_PROVIDER [ double precision, mo_mono_elec_integral,(mo_tot_num_align,mo_to
integer :: i,j,n,l integer :: i,j,n,l
BEGIN_DOC BEGIN_DOC
! array of the mono electronic hamiltonian on the MOs basis : ! array of the mono electronic hamiltonian on the MOs basis :
! sum of the kinetic and nuclear electronic potential ! sum of the kinetic and nuclear electronic potential (and pseudo potential if needed)
END_DOC END_DOC
print*,'Providing the mono electronic integrals' print*,'Providing the mono electronic integrals'
do j = 1, mo_tot_num
do i = 1, mo_tot_num IF (do_pseudo) THEN
mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + & do j = 1, mo_tot_num
mo_kinetic_integral(i,j) + mo_pseudo_integral(i,j) do i = 1, mo_tot_num
enddo mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + mo_kinetic_integral(i,j) &
enddo + mo_pseudo_integral(i,j)
enddo
enddo
ELSE
do j = 1, mo_tot_num
do i = 1, mo_tot_num
mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + mo_kinetic_integral(i,j)
enddo
enddo
END IF
END_PROVIDER END_PROVIDER