From 59949991962be38e9b7ebfcc2c4be1fc60356117 Mon Sep 17 00:00:00 2001 From: Eric Bylaska Date: Sat, 14 May 2005 18:41:05 +0000 Subject: [PATCH] lda-0.2sic and pbe96-0.2sic xc's added...EJB --- src/nwpw/nwpwlib/control/control.F | 50 +++++++++++++++++++++++++++++- 1 file changed, 49 insertions(+), 1 deletion(-) diff --git a/src/nwpw/nwpwlib/control/control.F b/src/nwpw/nwpwlib/control/control.F index dcf7263b7b..4fb4e5cfe7 100644 --- a/src/nwpw/nwpwlib/control/control.F +++ b/src/nwpw/nwpwlib/control/control.F @@ -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