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bug fixes from Alvaro

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This commit is contained in:
Edoardo Apra 2009-05-08 16:31:44 +00:00
parent d4c8f84685
commit f3495080bb
1 changed files with 5 additions and 4 deletions
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9
src/nwdft/xc/xc_vdw.F
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@ -47,11 +47,14 @@ c
c
c
do i=1,n
int_mb(iz+i-1)=dbl_mb(icharge+i-1)
int_mb(iz+i-1)=int(dbl_mb(icharge+i-1))
enddo
c
if (.not.ma_pop_stack(lcharge))
& call errquit('xcvdw: cannot pop stack',3, MA_ERR)
if (.not.rtdb_get(rtdb,'dft:ivdw',MT_INT,1,ivdw))
& ivdw = 2
c
c conversion factor angs 2 au
c
@ -63,8 +66,6 @@ c write(6,*)'angs to au1', scalea
c
if (.not.rtdb_get(rtdb,'dft:vdwalpha',MT_DBL,1,alpha))
& alpha = 20.0d0
if (.not.rtdb_get(rtdb,'dft:ivdw',MT_INT,1,ivdw))
& ivdw = 2
c
if (.not.rtdb_get(rtdb, 'dft:vdw', mt_dbl, 1, s6))
& s6=0.0d0
@ -353,7 +354,7 @@ c
integer i
double precision jnm6mol2au
c
do i=1,120
do i=1,128
c6(i)=-1
r0(i)=-1
enddo