From 71d934b4e49d722baf5c00d0c5dc9b9f75448d65 Mon Sep 17 00:00:00 2001 From: Manuel Guidon Date: Wed, 30 Jan 2008 13:38:04 +0000 Subject: [PATCH] Clean up and bug fix svn-origin-rev: 6909 --- src/qs_ks_methods.F | 4 ---- src/xc_adiabatic_methods.F | 6 +++--- 2 files changed, 3 insertions(+), 7 deletions(-) diff --git a/src/qs_ks_methods.F b/src/qs_ks_methods.F index e055c69f81..b5091c680e 100644 --- a/src/qs_ks_methods.F +++ b/src/qs_ks_methods.F @@ -749,10 +749,8 @@ CONTAINS CALL qs_vxc_create(qs_env=qs_env,& vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=energy%exc, & just_energy=.TRUE., gapw_xc=gapw_xc, error=error) -! write(*,*) "GPW exc ", energy%exc IF (gapw .OR. gapw_xc) THEN CALL calculate_vxc_atom(qs_env,.TRUE.,error=error) -! write(*,*) "GAPW exc ", energy%exc1 END IF END IF @@ -1209,8 +1207,6 @@ CONTAINS energy%s2_restraint = 0.0_dp ENDIF -! write(*,*) "GPW exc ", energy%exc -! write(*,*) "GAPW exc ", energy%exc1 ! sum all energy terms to obtain the total energy energy%total = energy%core_overlap + energy%core_self + & energy%core + energy%hartree + & diff --git a/src/xc_adiabatic_methods.F b/src/xc_adiabatic_methods.F index 94489e4257..c556482a9c 100644 --- a/src/xc_adiabatic_methods.F +++ b/src/xc_adiabatic_methods.F @@ -116,8 +116,8 @@ MODULE xc_adiabatic_methods c = -1.0_dp / adiabatic_lambda -b/(hf_energy(1)-dfa_energy-hf_energy(2)) dExc_da = 1.0_dp - dExc_db = 1.0_dp/c -(LOG((1.0_dp + c))/(c*c)) - dExc_dc = -b/(c*c*c*(1.0_dp+c))*(2.0_dp*c+c*c-2.0_dp*LOG((1.0_dp+c))-2.0_dp*LOG((1.0_dp+c))*c) + dExc_db = 1.0_dp/c -(LOG(ABS(1.0_dp + c))/(c*c)) + dExc_dc = -b/(c*c*c*(1.0_dp+c))*(2.0_dp*c+c*c-2.0_dp*LOG(ABS(1.0_dp+c))-2.0_dp*LOG(ABS(1.0_dp+c))*c) da_dEx1 = 1.0_dp da_ddW0 = 0.0_dp @@ -139,7 +139,7 @@ MODULE xc_adiabatic_methods scale_dDFA = dExc_da*da_dDFA + dExc_db*db_dDFA + dExc_dc*dc_dDFA scale_dEx2 = dExc_da*da_dEx2 + dExc_db*db_dEx2 + dExc_dc*dc_dEx2 - total_energy_xc = a + b/(c*c)*(c-LOG((1.0_dp+c))) + total_energy_xc = a + b/(c*c)*(c-LOG(ABS(1.0_dp+c))) END SUBROUTINE rescale_MCY3_pade