comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-21 06:25:21 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 4

approximate away the hessian for rodft calculations and functionals that do not have second derivatives

Browse source
This commit is contained in:
Niri Govind 2012-01-27 06:34:40 +00:00
parent 289dc8a181
commit 4bbf3c12a6
1 changed files with 7 additions and 2 deletions
Download patch file Download diff file Expand all files Collapse all files

9
src/nwdft/scf_dft_cg/dft_roks_hessv_2e.F
View file

@ -52,7 +52,7 @@ c
c
double precision Exc(2)
integer nExc
logical xc_gotxc,xc_got2nd
logical xc_gotxc,xc_got2nd,rodft
double precision xc_hfexch
external xc_gotxc,xc_hfexch,xc_got2nd
c
@ -276,7 +276,12 @@ c
endif
c
c include hessian contribution only if second derivatives are available
if(xc_got2nd()) then
c and if the calculation is not a rodft calculation
c
if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft))
& rodft = .false. ! query the rtdb for the type of calculation
if(xc_got2nd().and. (.not. rodft)) then
call fock_xc(geom, nbf, basis, jfock, g_dd, g_ff,
+ Exc, nExc, .true.)
end if