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yet another bug to fix. See Forum entry http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id2173/B3LYP-D3%28BJ%29_support_for_X_atoms.html. Same as r28692 in trunk

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This commit is contained in:
Edoardo Apra 2016-10-18 17:22:15 +00:00
parent 25f11a566e
commit 62fcd1e209
1 changed files with 6 additions and 0 deletions
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6
src/nwdft/xc/xc_vdw_main.F
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@ -477,6 +477,7 @@ c
+ int(z(i)),UERR)
endif
do j=i+1,n
if (Z(j).ne.0) then
rij=dsqrt(
+ (x(1,i)-x(1,j))**2 +
+ (x(2,i)-x(2,j))**2 +
@ -484,6 +485,7 @@ c
xc_vdw_e=xc_vdw_e-c6ij_sk(i,j,z)*
* fdmp(rij,r0(z(i))+r0(z(j)))*
* (rij)**(-6.0d0)
endif
enddo
endif
enddo
@ -505,6 +507,7 @@ c
do i=1,n-1
if (Z(i).ne.0) then
do j=i+1,n
if (Z(j).ne.0) then
rij=dsqrt(
+ (x(1,i)-x(1,j))**2 +
+ (x(2,i)-x(2,j))**2 +
@ -517,6 +520,7 @@ c
* (rij)**(-6.0d0)
e8=e8-c8*fdmp3(rij,r0AB(z(i),z(j))*sr8,alpha+2.0d0)*
* (rij)**(-8.0d0)
endif
enddo
endif
enddo
@ -525,6 +529,7 @@ c
do i=1,n-1
if (Z(i).ne.0) then
do j=i+1,n
if (Z(j).ne.0) then
rij=dsqrt(
+ (x(1,i)-x(1,j))**2 +
+ (x(2,i)-x(2,j))**2 +
@ -536,6 +541,7 @@ c
r0bj=dsqrt(c8/c6d3)
e6=e6-c6d3*xc_fdmpbj(rij,r0bj,a1,a2,i6)
e8=e8-c8*xc_fdmpbj(rij,r0bj,a1,a2,i8)
endif
enddo
endif
enddo