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added scan options to control...EJB

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ebylaska 2022-04-14 13:17:14 -07:00
parent 9aecf543e5
commit ab57ee748e
2 changed files with 34 additions and 4 deletions
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33
src/nwpw/nwpwlib/control/control.F
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@ -5853,6 +5853,33 @@ c end if
return
end
* ***********************************
* * *
* * control_3x3ne_virtual *
* * *
* ***********************************
logical function control_3x3ne_virtual()
implicit none
#include "bafdecls.fh"
#include "btdb.fh"
* **** control_rtdb common block ****
integer rtdb
common / control_rtdb1 / rtdb
logical value
value = .false.
if (.not.btdb_get(rtdb,'nwpw:3x3ne_virtual',mt_log,1,value))
> value = .false.
control_3x3ne_virtual = value
return
end
* ***********************************
* * *
* * control_4x4_virtual *
@ -5900,8 +5927,8 @@ c end if
external control_2x2_virtual,control_3x3_virtual
logical control_4x4_virtual
external control_4x4_virtual
logical control_2x2ne_virtual
external control_2x2ne_virtual
logical control_2x2ne_virtual,control_3x3ne_virtual
external control_2x2ne_virtual,control_3x3ne_virtual
ivalue = 0
if (.not.btdb_get(rtdb,'nwpw:CI_virtual',mt_int,1,ivalue)) then
@ -5913,6 +5940,8 @@ c end if
ivalue = 4
else if (control_2x2ne_virtual()) then
ivalue = 5
else if (control_3x3ne_virtual()) then
ivalue = 6
end if
end if

5
src/nwpw/nwpwlib/control/control_gga.fh
View file

@ -41,6 +41,7 @@
* gga = 304 m06-l
* gga = 305 m06
* gga = 306 m06-2x
* gga = 307 r2scan
*
has_disp = .false.
has_vdw = .false.
@ -1030,13 +1031,13 @@
value = value.and.rtdb_put(rtdb,'pspw:HFX',mt_log,1,.true.)
value = value.and.
> rtdb_put(rtdb,'pspw:HFX_parameter',mt_dbl,1,0.27d0)
!*** add grimmes here
else if (inp_compare(.false.,exchange_correlation,'m06-2x')) then
gga = 306
value = value.and.rtdb_put(rtdb,'pspw:HFX',mt_log,1,.true.)
value = value.and.
> rtdb_put(rtdb,'pspw:HFX_parameter',mt_dbl,1,0.54d0)
else if (inp_compare(.false.,exchange_correlation,'r2scan')) then
gga = 307
!*** add grimmes here
else