From 91cb33fb24451ffe47c58a28d29470c4d730a1e2 Mon Sep 17 00:00:00 2001 From: Edoardo Apra Date: Fri, 3 Feb 2012 00:13:13 +0000 Subject: [PATCH] tau total --- src/nwdft/xc/xc_cm11.F | 14 ++++---------- src/nwdft/xc/xc_xm11.F | 14 ++++---------- 2 files changed, 8 insertions(+), 20 deletions(-) diff --git a/src/nwdft/xc/xc_cm11.F b/src/nwdft/xc/xc_cm11.F index 21aeda49ce..2a9c79d90f 100644 --- a/src/nwdft/xc/xc_cm11.F +++ b/src/nwdft/xc/xc_cm11.F @@ -69,7 +69,7 @@ c c c Kinetic Energy Density c - double precision tau(nq,3,ipol) + double precision tau(nq,ipol) c c Quadrature Weights c @@ -264,9 +264,7 @@ c gammaval =(delrho(n,1,1)*delrho(n,1,1) + & delrho(n,2,1)*delrho(n,2,1) + & delrho(n,3,1)*delrho(n,3,1)) - TA = (tau(n,1,1) + - & tau(n,2,1) + - & tau(n,3,1))/F2 + TA = tau(n,1)/F2 TB=TA else RHOA = rho(n,2) @@ -283,12 +281,8 @@ c & 2.d0*(delrho(n,1,1)*delrho(n,1,2) + & delrho(n,2,1)*delrho(n,2,2) + & delrho(n,3,1)*delrho(n,3,2)) - TA = tau(n,1,1) + - & tau(n,2,1) + - & tau(n,3,1) - TB = tau(n,1,2) + - & tau(n,2,2) + - & tau(n,3,2) + TA = tau(n,1) + TB = tau(n,2) endif RHOVAL = RHOA + RHOB TauP = TA+TB diff --git a/src/nwdft/xc/xc_xm11.F b/src/nwdft/xc/xc_xm11.F index 21d9566c76..dad7a77d17 100644 --- a/src/nwdft/xc/xc_xm11.F +++ b/src/nwdft/xc/xc_xm11.F @@ -53,7 +53,7 @@ c c c kinetic energy density or tau c - double precision tau(nq,3,ipol) + double precision tau(nq,ipol) double precision tauN,tauu,DTol c c functional derivatives @@ -308,9 +308,7 @@ c rho13 = rho43/rhoo rho53 = rhoo**F5o3 c - tauN = (tau(n,1,1) + - & tau(n,2,1) + - & tau(n,3,1)) + tauN = tau(n,1) if(taun.lt.dtol) goto 10 tauu=tauN TAUUEG=F3O5*((F6*PI*PI)**F2O3)*RHO53 @@ -464,9 +462,7 @@ c rho13 = rho43/rhoo rho53 = rhoo**F5o3 c - tauN = (tau(n,1,1) + - & tau(n,2,1) + - & tau(n,3,1))*F2 + tauN = tau(n,1)*F2 if(taun.lt.dtol) goto 25 tauu=tauN @@ -610,9 +606,7 @@ c rho53 = rhoo**F5o3 c - tauN = (tau(n,1,2) + - & tau(n,2,2) + - & tau(n,3,2))*F2 + tauN = tau(n,2)*F2 if(taun.lt.dtol) goto 20 tauu=tauN