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

lda-0.2sic and pbe96-0.2sic xc's added...EJB

Browse source
This commit is contained in:
Eric Bylaska 2005-05-14 18:41:05 +00:00
parent d22ff78e00
commit 5994999196
1 changed files with 49 additions and 1 deletions
Download patch file Download diff file Expand all files Collapse all files

50
src/nwpw/nwpwlib/control/control.F
View file

@ -1,5 +1,5 @@
*
* $Id: control.F,v 1.70 2005-02-17 22:30:56 bylaska Exp $
* $Id: control.F,v 1.71 2005-05-14 18:41:05 bylaska Exp $
*
* ***********************************
@ -129,6 +129,22 @@ c > rtdb_put(rtdb,'pspw:HFX_parameter',mt_dbl,1,1.0d0)
> rtdb_put(rtdb,'pspw:SIC_xc_parameter',mt_dbl,1,0.40d0)
value = value.and.
> rtdb_put(rtdb,'pspw:SIC_h_parameter',mt_dbl,1,0.40d0)
else if (inp_compare(.false.,exchange_correlation,
> 'lda-0.2sic')) then
gga = 0
value = value.and.rtdb_put(rtdb,'pspw:SIC_all',mt_log,1,.true.)
value = value.and.
> rtdb_put(rtdb,'pspw:SIC_xc_parameter',mt_dbl,1,0.20d0)
value = value.and.
> rtdb_put(rtdb,'pspw:SIC_h_parameter',mt_dbl,1,0.20d0)
else if (inp_compare(.false.,exchange_correlation,
> 'pbe96-0.2sic')) then
gga = 1
value = value.and.rtdb_put(rtdb,'pspw:SIC_all',mt_log,1,.true.)
value = value.and.
> rtdb_put(rtdb,'pspw:SIC_xc_parameter',mt_dbl,1,0.20d0)
value = value.and.
> rtdb_put(rtdb,'pspw:SIC_h_parameter',mt_dbl,1,0.20d0)
else
gga = 0
end if
@ -247,6 +263,22 @@ c * call errquit(' control: rtdb_put failed ',0,0)
if(.not. rtdb_put(rtdb,'pspw:SIC_xc_parameter',mt_dbl,1,0.40d0))
* call errquit(' control: rtdb_get failed ',0,0)
if(.not. rtdb_put(rtdb,'pspw:SIC_h_parameter',mt_dbl,1,0.40d0))
* call errquit(' control: rtdb_get failed ',0,0)
else if (inp_compare(.false.,exchange_correlation,
> 'lda-0.2sic')) then
gga = 0
value = value.and.rtdb_put(rtdb,'pspw:SIC_all',mt_log,1,.true.)
if(.not. rtdb_put(rtdb,'pspw:SIC_xc_parameter',mt_dbl,1,0.20d0))
* call errquit(' control: rtdb_get failed ',0,0)
if(.not. rtdb_put(rtdb,'pspw:SIC_h_parameter',mt_dbl,1,0.20d0))
* call errquit(' control: rtdb_get failed ',0,0)
else if (inp_compare(.false.,exchange_correlation,
> 'pbe96-0.2sic')) then
gga = 1
value = value.and.rtdb_put(rtdb,'pspw:SIC_all',mt_log,1,.true.)
if(.not. rtdb_put(rtdb,'pspw:SIC_xc_parameter',mt_dbl,1,0.20d0))
* call errquit(' control: rtdb_get failed ',0,0)
if(.not. rtdb_put(rtdb,'pspw:SIC_h_parameter',mt_dbl,1,0.20d0))
* call errquit(' control: rtdb_get failed ',0,0)
else
gga = 0
@ -402,6 +434,22 @@ c > rtdb_put(rtdb,'pspw:SIC_h_parameter',mt_dbl,1,1.0d0)
> rtdb_put(rtdb,'pspw:SIC_xc_parameter',mt_dbl,1,0.40d0)
value = value.and.
> rtdb_put(rtdb,'pspw:SIC_h_parameter',mt_dbl,1,0.40d0)
else if (inp_compare(.false.,exchange_correlation,
> 'lda-0.2sic')) then
gga = 0
value = value.and.rtdb_put(rtdb,'pspw:SIC_all',mt_log,1,.true.)
value = value.and.
> rtdb_put(rtdb,'pspw:SIC_xc_parameter',mt_dbl,1,0.20d0)
value = value.and.
> rtdb_put(rtdb,'pspw:SIC_h_parameter',mt_dbl,1,0.20d0)
else if (inp_compare(.false.,exchange_correlation,
> 'pbe96-0.2sic')) then
gga = 1
value = value.and.rtdb_put(rtdb,'pspw:SIC_all',mt_log,1,.true.)
value = value.and.
> rtdb_put(rtdb,'pspw:SIC_xc_parameter',mt_dbl,1,0.20d0)
value = value.and.
> rtdb_put(rtdb,'pspw:SIC_h_parameter',mt_dbl,1,0.20d0)
else
gga = 0
end if