From 6625918d1f35ac07c323dc99ad9f27bb9833190a Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 8 Jun 2017 21:31:43 +0200 Subject: [PATCH] Merge (#54) * Fix #194 * Fix Read Integral (#197) * Fix read_integrals * Fix mo_mono_ints --- README.md | 2 +- plugins/read_integral/read_integrals_mo.irp.f | 4 +-- src/Integrals_Monoelec/mo_mono_ints.irp.f | 25 +++++++++++++------ 3 files changed, 21 insertions(+), 10 deletions(-) diff --git a/README.md b/README.md index b15654aa..b593c54f 100644 --- a/README.md +++ b/README.md @@ -5,7 +5,7 @@ Set of quantum chemistry programs and libraries. (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. diff --git a/plugins/read_integral/read_integrals_mo.irp.f b/plugins/read_integral/read_integrals_mo.irp.f index e9868e56..dc887c11 100644 --- a/plugins/read_integral/read_integrals_mo.irp.f +++ b/plugins/read_integral/read_integrals_mo.irp.f @@ -1,4 +1,4 @@ -program print_integrals +program read_integrals call run end @@ -56,7 +56,7 @@ subroutine run 13 continue 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) diff --git a/src/Integrals_Monoelec/mo_mono_ints.irp.f b/src/Integrals_Monoelec/mo_mono_ints.irp.f index 50ab7ffa..0d912852 100644 --- a/src/Integrals_Monoelec/mo_mono_ints.irp.f +++ b/src/Integrals_Monoelec/mo_mono_ints.irp.f @@ -3,13 +3,24 @@ BEGIN_PROVIDER [ double precision, mo_mono_elec_integral,(mo_tot_num_align,mo_to integer :: i,j,n,l BEGIN_DOC ! 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 print*,'Providing the mono electronic integrals' - 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) + mo_pseudo_integral(i,j) - enddo - enddo + + IF (do_pseudo) THEN + 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) & + + 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