From aeffcfdbb07b7d967047d3f93123210a02bb2f63 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Thu, 4 Jan 2018 16:27:11 -0600 Subject: [PATCH] Modification to read directly all 1e sdfssdf --- plugins/read_integral/read_integrals_mo.irp.f | 34 ++++++------------- 1 file changed, 11 insertions(+), 23 deletions(-) diff --git a/plugins/read_integral/read_integrals_mo.irp.f b/plugins/read_integral/read_integrals_mo.irp.f index 06db0ddf..0a409656 100644 --- a/plugins/read_integral/read_integrals_mo.irp.f +++ b/plugins/read_integral/read_integrals_mo.irp.f @@ -1,12 +1,13 @@ program read_integrals BEGIN_DOC ! Reads the integrals from the following files: -! - kinetic_mo -! - nuclear_mo -! - bielec_mo +! il for (Index Last value i j k l) +! - hcore_mo_il (kintec + nuclear + pseudo ) +! - bielec_mo_il + END_DOC PROVIDE ezfio_filename - call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("None") + call ezfio_set_integrals_monoelec_disk_access_mo_hcore("None") call run end @@ -31,37 +32,24 @@ subroutine run allocate (A(mo_tot_num,mo_tot_num)) A = 0.d0 - iunit = getunitandopen('kinetic_mo','r') + iunit = getunitandopen('hcore_mo_il','r') do - read (iunit,*,end=10) i,j, integral + read (iunit,*,end=10) integral, i,j A(i,j) = integral enddo 10 continue close(iunit) - call write_one_e_integrals('mo_kinetic_integral', A, size(A,1), size(A,2)) - - - iunit = getunitandopen('nuclear_mo','r') - do - read (iunit,*,end=12) i,j, integral - A(i,j) = integral - enddo - 12 continue - close(iunit) - call write_one_e_integrals('mo_ne_integral', A, size(A,1), size(A,2)) - - call write_one_e_integrals('mo_pseudo_integral', mo_pseudo_integral,& - size(mo_pseudo_integral,1), size(mo_pseudo_integral,2)) - + call write_one_e_integrals('mo_mono_elec_integral', A, size(A,1), size(A,2)) + call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("Read") allocate(buffer_i(mo_tot_num**4), buffer_values(mo_tot_num**4)) - iunit = getunitandopen('bielec_mo','r') + iunit = getunitandopen('bielec_mo_il','r') n_integrals=0 do - read (iunit,*,end=13) i,j,k,l, integral + read (iunit,*,end=13) integral, i,j,k,l n_integrals += 1 call bielec_integrals_index(i, j, k, l, buffer_i(n_integrals) ) buffer_values(n_integrals) = integral