From 184866e7fe5924503fe8ebacf12f4c887a4ffa26 Mon Sep 17 00:00:00 2001 From: Samuel Andermatt Date: Fri, 31 Oct 2014 08:57:14 +0000 Subject: [PATCH] rtp: add dipole calculation to linear scaling part svn-origin-rev: 14529 --- src/rt_propagation_output.F | 2 ++ tests/QS/regtest-ls-rtp/H2O-ls-emd.inp | 7 +++++++ 2 files changed, 9 insertions(+) diff --git a/src/rt_propagation_output.F b/src/rt_propagation_output.F index c860d44439..8d729da7b5 100644 --- a/src/rt_propagation_output.F +++ b/src/rt_propagation_output.F @@ -183,6 +183,7 @@ CONTAINS IF(rtp%converged)THEN IF(dft_control%qs_control%dftb)THEN IF (rtp%linear_scaling) THEN + CALL make_moment(qs_env,error) CALL get_rtp(rtp=rtp,rho_new=rho_new,error=error) IF (rtp%write_restart) CALL write_rt_p_to_restart(rho_new,particle_set,dft_section,& atomic_kind_set,qs_kind_set,error) @@ -196,6 +197,7 @@ CONTAINS ELSE dft_section => section_vals_get_subs_vals(input,"DFT",error=error) IF (rtp%linear_scaling) THEN + CALL make_moment(qs_env,error) CALL write_mo_free_results(qs_env,error) CALL get_rtp(rtp=rtp,rho_new=rho_new,error=error) IF (rtp%write_restart) CALL write_rt_p_to_restart(rho_new,particle_set,dft_section,& diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-emd.inp b/tests/QS/regtest-ls-rtp/H2O-ls-emd.inp index d8c490116f..5fd0a87795 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-emd.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-emd.inp @@ -43,6 +43,13 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC + &PRINT + &MOMENTS MEDIUM + ADD_LAST NUMERIC + FILENAME output + PERIODIC .FALSE. + &END MOMENTS + &END PRINT &END DFT &SUBSYS &CELL