added -gf functionallity to remove basis functions

Author: fabothch

README.md

@@ -1,10 +1,10 @@
 cefine
 ======
 
-This is the official repository of the ``cefine`` program developed by the 
+This is the official repository of the `cefine` program developed by the 
 Grimme group in Bonn.
 
-`cefine` is a commandline wrapper around the `TURBOMOLE` ``define`` program. 
+`cefine` is a commandline wrapper around the `TURBOMOLE` `define` program. 
 The program is distributed as is! 
 
 
@@ -103,6 +103,7 @@ cml-input: cefine -h
     -diff (add spd/sp diffuse functions)
     -test (do not call define)
     -nodiff (turns off diff density feature of TM)
+    -gf  (remove g/f on H-Rn in def2-QZVP only)
  needs: <coord> file in TM format
  optional files    : <.SYM> with Schoenflies symbol
  (in <coord> dir)    <.UHF> integer number Na-Nb
@@ -142,4 +143,4 @@ Bugs
 ----
 The code is distributed as is! You can report bugs by opening an issue, 
 providing example of in- and output, and we will choose if we can 
-follow up on it.
+follow up on it.

cefine.f90

@@ -32,13 +32,14 @@ Program comand_line_define
 character*80 newlib
 character*80 dbas   
 character*80 homedir,cefinerc
+character*2 baselem(85)
 real*8 extol !tolerance of K integrals
 logical RI, MP2, DFT, VDW, DESY, OPT, KEEP, UHF, MODEHT,QUICK,TROLD
 logical DFPT2, FC, pr, OR, RIK, NOVDW, EX, CP1, CP2, POL, CC, ECP
 logical COORD, FOLD, MOLD, RANGST, SCS, TRUNC,LIB,ALIB,LAP,NDIFF
 logical da,FON,TS,R12,MRCI,COSMO,OPTI,ECHO,TEST,OLDMO,SOS,ZERO,FAKE
 logical strange_elem,diffuse, egrid, XMOL, MARIJ,REF,nori,BJ,ATM,D4
-logical deletion_failed
+logical deletion_failed, RMGF
 logical cosx ! SAW: added seminumerical exchange = COSX
 logical modbas  !basis defined in input
 logical modgrid  !grid defined in input
@@ -58,7 +59,7 @@ Program comand_line_define
 
 pr=.true. 
 !    .'--------------------------------------------'
-      if(pr) write(*,*)'Command line define V2.2, SG,HK 2006-18  August 2018 (-h for help) '
+      if(pr) write(*,*)'Command line define V2.21, SG,HK 2006-18  August 2018 (-h for help) '
 !     write(*,*)
 !    .'--------------------------------------------'
       io=1
@@ -133,6 +134,7 @@ Program comand_line_define
       MARIJ=.false.
       QUICK=.false.
 !       BJ=.false.
+      RMGF=.false.
 !JGB BJ as default (!)
       BJ=.true.
       ZERO=.false.
@@ -286,6 +288,7 @@ Program comand_line_define
          write(*,*)'   -diff (add spd/sp diffuse functions)'
          write(*,*)'   -test (do not call define)'
          write(*,*)'   -nodiff (turns off diff density feature of TM)'
+         write(*,*)'   -gf  (remove g/f on H-Rn in def2-QZVP only)'
          write(*,*)'needs: <coord> file in TM format'
          write(*,*)'optional files    : <.SYM> with Schoenflies symbol'
          write(*,*)'(in <coord> dir)    <.UHF> integer number Na-Nb'
@@ -356,6 +359,7 @@ Program comand_line_define
              NOVDW=.true.
              func='tpss'
             endif
+            if(index(arg(i),'-gf').ne.0)    RMGF=.true.
             if(index(arg(i),'-marij ').ne.0) MARIJ=.true.
             if(index(arg(i),'-fold').ne.0)  FOLD=.true. 
             if(index(arg(i),'-mold').ne.0)  MOLD=.true. 
@@ -835,6 +839,36 @@ Program comand_line_define
          enddo
          close(142)
       endif
+
+! RMGF -gf for def2-QZVP
+      DATA baselem/'he', &
+      'li','be','b ','c ','n ','o ','f ','ne',  &
+      'na','mg','al','si','p ','s ','cl','ar',  &
+      'k ','ca','sc','ti','v ','cr','mn','fe','co','ni','cu',  &
+      'zn','ga','ge','as','se','br','kr',  &
+      'rb','sr','y ','zr','nb','mo','tc','ru','rh','pd','ag',  &
+      'cd','in','sn','sb','te','i ','xe',  &
+      'cs','ba','la','ce','pr','nd','pm','sm','eu','gd','tb','dy',  &
+      'ho','er','tm','yb','lu','hf','ta','w ','re','os','ir','pt',  &
+      'au','hg','tl','pb','bi','po','at','rn'/
+
+      if(RMGF)then
+        write(io,'('' bm'')')          
+        write(io,'(''h def2-QZVP'')') 
+        write(io,'(''del'')')
+        write(io,'(''f'')')
+        write(io,'('' '')')
+        do i=1,85
+          write(io,'('' bm'')')
+          write(io,'(a,1x,a)')trim(baselem(i)),'def2-QZVP'
+          !write(io,'(''b def2-QZVP'')')
+          write(io,'(''del'')')
+          write(io,'(''g'')')
+          write(io,'('' '')')
+        enddo
+      endif
+ 
+
 ! c CP correction
       if(CP1.or.CP2)then
          call system('splitmol > splitmol.tmp')