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tau total

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This commit is contained in:
Edoardo Apra 2012-02-03 00:13:13 +00:00
parent 9b44905379
commit 91cb33fb24
2 changed files with 8 additions and 20 deletions
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14
src/nwdft/xc/xc_cm11.F
View file

@ -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

14
src/nwdft/xc/xc_xm11.F
View file

@ -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