LCPQ/quantum_package
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Merge (#54)

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* Fix #194

* Fix Read Integral (#197)

* Fix read_integrals

* Fix mo_mono_ints
This commit is contained in:
Anthony Scemama 2017-06-08 21:31:43 +02:00 committed by GitHub
parent ab626735de
commit 6625918d1f
3 changed files with 21 additions and 10 deletions
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2
README.md
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@ -5,7 +5,7 @@
Set of quantum chemistry programs and libraries. Set of quantum chemistry programs and libraries.
(under GNU GENERAL PUBLIC LICENSE v2) (under GNU GENERAL PUBLIC LICENSE v2)
For more information, you can visit the [wiki of the project](http://github.com/LCPQ/quantum_package/wiki>), or below for the installation instructions. For more information, you can visit the [wiki of the project](http://github.com/LCPQ/quantum_package/wiki), or below for the installation instructions.

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