diff --git a/src/nwpw/nwpwlib/control/control.F b/src/nwpw/nwpwlib/control/control.F index 8f43a3ffaf..61ecad931f 100644 --- a/src/nwpw/nwpwlib/control/control.F +++ b/src/nwpw/nwpwlib/control/control.F @@ -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 diff --git a/src/nwpw/nwpwlib/control/control_gga.fh b/src/nwpw/nwpwlib/control/control_gga.fh index 5c16ff6f14..c5ead3dcb9 100644 --- a/src/nwpw/nwpwlib/control/control_gga.fh +++ b/src/nwpw/nwpwlib/control/control_gga.fh @@ -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