55 lines
1.7 KiB
Diff
Executable File
55 lines
1.7 KiB
Diff
Executable File
Index: src/nwdft/xc/xc_cvs98.F
|
|
===================================================================
|
|
--- src/nwdft/xc/xc_cvs98.F (revision 27970)
|
|
+++ src/nwdft/xc/xc_cvs98.F (revision 27971)
|
|
@@ -160,12 +160,10 @@
|
|
GAA = ( delrho(n,1,1)*delrho(n,1,1) +
|
|
& delrho(n,2,1)*delrho(n,2,1) +
|
|
& delrho(n,3,1)*delrho(n,3,1))/4.0d0
|
|
- if(sqrt(gaa).lt.dtol) goto 20
|
|
c In the bc95css subroutine, we use 2*TA as the tau, so we do not divide
|
|
c the tau by 2 here
|
|
|
|
TA = tau(n,1)
|
|
- if(ta.lt.dtol) goto 20
|
|
|
|
Call vs98ss(tol_rho,PA,GAA,TA,FA,FPA,FGA,FTA,EUA,ZA,
|
|
& ChiA,EUPA,ChiAP,ChiAG,ZAP,ZAT,ijzy)
|
|
@@ -213,7 +211,6 @@
|
|
c In the bc95css subroutine, we use 2*TA as the tau
|
|
c
|
|
TA = tau(n,1)*2.0d0
|
|
- if(ta.lt.dtol) goto 25
|
|
|
|
Call vs98ss(tol_rho,PA,GAA,TA,FA,FPA,FGA,FTA,EUA,ZA,
|
|
& ChiA,EUPA,ChiAP,ChiAG,ZAP,ZAT,ijzy)
|
|
@@ -235,7 +232,6 @@
|
|
c
|
|
25 continue
|
|
PB = rho(n,3)
|
|
- if(PB.le.DTol) go to 30
|
|
GBB = delrho(n,1,2)*delrho(n,1,2) +
|
|
& delrho(n,2,2)*delrho(n,2,2) +
|
|
& delrho(n,3,2)*delrho(n,3,2)
|
|
@@ -242,7 +238,6 @@
|
|
|
|
TB = tau(n,2)*2.0d0
|
|
|
|
- if(tb.lt.dtol) goto 30
|
|
Call vs98ss(tol_rho,PB,GBB,TB,FB,FPB,FGB,FTB,EUB,ZB,
|
|
& ChiB,EUPB,ChiBP,ChiBG,ZBP,ZBT,ijzy)
|
|
Ec = Ec + FB*qwght(n)
|
|
@@ -378,10 +373,9 @@
|
|
else
|
|
call errquit("vs98ss: illegal value of ijzy",ijzy,UERR)
|
|
endif
|
|
-couch
|
|
-c DTol =1.0d-7
|
|
+
|
|
dtol=tol_rho
|
|
- If(PX.le.DTol) then
|
|
+ If(PX.le.DTol.or.gx.le.dtol.or.tx.le.dtol) then
|
|
EUEG = Zero
|
|
Chi = Zero
|
|
EUEGP = Zero
|