Merge pull request #1039 from edoapra/compilers-august-2024

update for basis tag handling

QA/tests/et_zn_dimer/et_zn_dimer.nw

@@ -44,8 +44,7 @@ geometry zn_r5
 end
 
 basis "ao basis" spherical
- Zn1   library "ahlrichs vdz"
- Zn2   library "ahlrichs vdz"
+ zn   library "ahlrichs vdz"
 end
 
 charge 0

QA/tests/tddftvem_ch4_opt/tddftvem_ch4_opt.nw

@@ -1,43 +0,0 @@
-echo 
-start 
-geometry
- c      0.00000000     0.00000000     0.00000000
- h      0.57241422     0.68848272     0.76430038
- h     -0.57241422    -0.68848272     0.76430038
- h     -0.57241422     0.68848272    -0.76430038
- h      0.57241422    -0.68848272    -0.76430038
- symmetry d2
-end
-
-BASIS "ao basis" spherical
- * library def2-svp
-end
-
-dft
- xc hfexch
- convergence energy 1d-8
-end
-
-driver
- eprec 1d-7
- clear
- maxiter 3
-end
-cosmo
- do_cosmo_vem 1
- solvent acetone
-end
-
-tddft
- cis
- nroots 1
- algorithm 1
- notriplet
- target 1
- civecs
- grad
-   root 1
- end
-end
-
-task tddft optimize ignore

QA/tests/tddftvem_n2_opt/tddftvem_n2_opt.nw

@@ -1,40 +0,0 @@
-start 
-
-echo
-
-title "VEM TDDFT N2  1.2A B3LYP/6-31G** QA TEST"
-
-charge 0
-
-geometry
-symmetry d2h
-N 0.0 0.0 -0.6
-N 0.0 0.0  0.6
-end
-
-basis spherical
-N library 6-31G**
-end
-
-dft
-xc b3lyp
-end
-driver
-clear
-end
-cosmo
- do_cosmo_vem 1
- solvent dmso
-end
-tddft
- nroots 1
- algorithm 1
- notriplet
- target 1
- civecs
- grad
-   root 1
-   solve_thresh 1d-05
- end
-end
-task tddft optimize

src/basis/basis.F

@@ -4481,7 +4481,7 @@ c::local
       integer g_atn           ! geometry tag -> atomic number
       character*2 b_sym       ! basis set tag -> symbol name
       character*16 b_elem     ! basis set tag -> element name
-      character*16 bs_tag_i
+      character*16 bs_tag_i,gstring_lcase
       integer b_atn           ! basis set tag -> atomic number
       logical debug           ! true for extra output
 c
@@ -4513,12 +4513,16 @@ c
 c... first match full geometry tag to full basis tag list 
 c          did the user specifically assign a tag ?
 c     lowercase tags
-      call inp_lcase(gstring)
+      gstring_lcase=gstring
+      call inp_lcase(gstring_lcase)
+c do not lowercase bqs
+      if (gstring_lcase(1:2).eq.'bq') gstring_lcase=gstring
       nbtgs = infbs_head(HEAD_NTAGS,basis)
       do i = 1, nbtgs
         bs_tag_i=bs_tags(i,basis)
         call inp_lcase(bs_tag_i)
-        if (gstring.eq.bs_tag_i) then
+        if (bs_tag_i(1:2).eq.'bq') bs_tag_i=bs_tags(i,basis)
+        if (gstring_lcase.eq.bs_tag_i) then
           bas_match_tags = .true.
           btag = i
           bsmatch = bs_tags(i,basis)

src/task/task_optimize.F

@@ -20,6 +20,7 @@ c     $Id$
 #include "global.fh"
 #include "stdio.fh"
 #include "util.fh"
+#include "inp.fh"
       integer rtdb !< [Input] The RTDB handle
 c     
 c     Optimize a geometry using stepper and the generic 
@@ -78,7 +79,8 @@ c     Trust Region OPTimization
       logical tropt
       external tropt
 CJMC
-c     
+      integer do_cosmo_vem
+c
       call ecce_print_module_entry('task optimize')
 c     
 c     default optimizer
@@ -134,10 +136,17 @@ c
          write(6,*)
          write(6,*)
       endif
-c     
+c
+
       if(.not.rtdb_cget(rtdb,'task:theory',1,theory))
      +     call errquit('task_optimize: failed rtdb_cget task:theory',0,
-     &       RTDB_ERR)
+     &     RTDB_ERR)
+      if (.not.
+     $     rtdb_get(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem))
+     $     do_cosmo_vem = 0
+      if(do_cosmo_vem.ne.0.and.theory(1:inp_strlen(theory)).eq.'tddft')
+     +     call errquit('task_optimize: VEM not compatible',0,
+     &       CAPMIS_ERR)
       if (theory.eq.'md') then
       status=nwmd(rtdb)
       else if (theory.eq.'qmmm') then

travis/run_qas.sh

@@ -120,7 +120,6 @@ fi
 	 fi
 	 if [[ ! $(grep -i cosmo $TRAVIS_BUILD_DIR/src/stubs.F| awk '/cosmo_input/') ]]; then
 	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs cosmo_h2o_dft
-	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs tddftvem_ch4_opt
 	 fi
          if [[ ! $(grep -i gw $TRAVIS_BUILD_DIR/src/stubs.F| awk '/gw_input/') ]]; then
   	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs ritddft_h2o ritddft_co