subroutines to generate WFN/WFX files from Alvaro Vazquez-Mayagoitia https://sites.google.com/site/alvarovazquezmayagoitia/goals/codes/nwchem-notes/generator-of-aim-wavefunction-files-nwchem

QA/doqmtests

@@ -10,7 +10,7 @@ endif
 ./runtests.unix procs $np auh2o autosym dft_he2+ h2mp2 h2o hess_h2o prop_h2o pyqa
 ./runtests.unix procs $np geom_zmatrix rimp2_ne  scf_feco5 small_intchk tagcheck testtab
 ./runtests.unix procs $np h2o_dk u_sodft cosmo_h2o ch5n_nbo h2s_finite startag
-./runtests.unix procs $np cosmo_trichloroethene esp esp_uhf dft_bsse dft_s12gh
+./runtests.unix procs $np cosmo_trichloroethene esp esp_uhf dft_bsse dft_s12gh c4h4_wfn
 ./runtests.unix procs $np dplot dft_meta dft_mpwb1khf dft_m05nh2ch3 prop_uhf_h2o
 ./runtests.unix procs $np et_zn_dimer vectors_rotate sad_ch3hf
 

QA/doqmtests.mpi

@@ -28,7 +28,7 @@ endif
 ./runtests.mpi.unix procs $np geom_zmatrix rimp2_ne rimp2_he scf_feco5 small_intchk tagcheck testtab
 ./runtests.mpi.unix procs $np h2o_dk u_sodft cosmo_h2o ch5n_nbo h2s_finite startag
 ./runtests.mpi.unix procs $np cosmo_h2o_dft cosmo_h2o_bq be dft_s12gh
-./runtests.mpi.unix procs $np cosmo_trichloroethene esp esp_uhf dft_bsse bsse_dft_trimer
+./runtests.mpi.unix procs $np cosmo_trichloroethene esp esp_uhf dft_bsse bsse_dft_trimer c4h4_wfn
 ./runtests.mpi.unix procs $np cosmo_h2cco2 cosmo_h2cco2mg cosmo_h2cco2mg_ecp
 ./runtests.mpi.unix procs $np cosmo_h3co cosmo_h3co_ecp cosmo_h2cco2na cosmo_h3co_gp
 ./runtests.mpi.unix procs $np dplot dft_meta dft_mpwb1khf dft_m05nh2ch3 prop_uhf_h2o

QA/doqmtests.tcg5

@@ -10,7 +10,7 @@ endif
 ./runtests.tcg5.unix procs $np auh2o autosym dft_he2+ h2mp2 h2o hess_h2o prop_h2o pyqa
 ./runtests.tcg5.unix procs $np geom_zmatrix rimp2_ne  scf_feco5 small_intchk tagcheck testtab
 ./runtests.tcg5.unix procs $np h2o_dk u_sodft cosmo_h2o ch5n_nbo h2s_finite startag
-./runtests.tcg5.unix procs $np cosmo_trichloroethene esp esp_uhf dft_bsse
+./runtests.tcg5.unix procs $np cosmo_trichloroethene esp esp_uhf dft_bsse c4h4_wfn
 ./runtests.tcg5.unix procs $np dplot dft_meta prop_uhf_h2o dft_s12gh
 ./runtests.tcg5.unix procs $np et_zn_dimer vectors_rotate sad_ch3hf
 

QA/nqetests

@@ -43,6 +43,8 @@ cd ~/nwchem/QA/tests/neda_nbo
 nwdebug neda_nbo.nw -queue debug -accnt mp15 -procs 2 -time 1999
 cd ~/nwchem/QA/tests/ch5n_nbo
 nwdebug ch5n_nbo.nw -queue debug -accnt mp15 -procs 2 -time 1999
+cd ~/nwchem/QA/tests/c4h4_wfn
+nwdebug c4h4_wfn.nw -queue debug -accnt mp15 -procs 2 -time 1999
 #---   small tests that should fail!
 cd ~/nwchem/QA/tests/oh2
 nwdebug oh2.nw -queue debug -accnt mp15 -procs 2 -time 1999

doc/user/property.tex

@@ -52,6 +52,7 @@ Each property can be requested by defining one of the following keywords:
   HYPERFINE
   SHIELDING [<integer> number_of_atoms <integer> atom_list]
   SPINSPIN [<integer> number_of_pairs <integer> pair_list]
+  AIMFILE
   ALL
 \end{verbatim}
 
@@ -100,3 +101,16 @@ string following the \verb+START+ directive.  The input deck may be edited
 to provide additional options to the NBO calculation, (see the NBO
 user's manual for details.)  
 
+\subsection{AIM file}
+\label{sec:AIMfile}
+
+The keyword {\tt aimfile} creates a \verb+.wfn+ file from a given 
+eigenvector file (i.e., \verb+.movecs+), geometry and a basis set. 
+The \verb+.wfn+ file summarizes the single determinant wavefunction in order to be analyzed 
+through a third-party software.
+Among some known analyses are the Bader's approach for atoms in molecules (AIM), the electron 
+localization function (ELF), the Fermi hole function and energy density analysis.
+The follow input directive will create the an AIM file \verb+.wfx+ format.
+\begin{verbatim}
+ set prop:nowfx F
+\end{verbatim}

src/property/GNUmakefile

@@ -68,6 +68,7 @@
 	 task_raman.o \
 	 raman_input.o \
 	 raman.o \
+         waimfile.o \
 	 prop_grid.o
 
 #   OBJ = aoresponse_giao_rhs.o

src/property/prop.F

@@ -9,7 +9,7 @@ c
 *
       implicit none
       integer rtdb              ! [input]
-      integer nbofile
+      integer nbofile,aimfile
       logical status
       logical  hnd_property
       external hnd_property
@@ -42,6 +42,9 @@ c
       if (rtdb_get(rtdb,'prop:nbofile',MT_INT,1,nbofile)) then
         if(nbofile.eq.1) call wnbofile(rtdb)
       endif 
+      if (rtdb_get(rtdb,'prop:aimfile',MT_INT,1,aimfile)) then
+        if(aimfile.eq.1) call waimfile(rtdb)
+      endif
 c
 c     finish ecce property output module
 c

src/property/prop_input.F

@@ -25,6 +25,7 @@ c
       integer hypfile, hypopt
       integer efgfile, efgopt
       integer nbofile, nboopt
+      integer aimfile
       integer dipole
       integer quadrupole
       integer octupole
@@ -76,6 +77,7 @@ c
 c
 c>>>  Default property settings.
 c
+      aimfile           = 0
       nbofile           = 0
       nboopt            = 0
       efgfile           = 0 
@@ -391,6 +393,9 @@ c ==========================================
          dipole  = 0
       elseif ( inp_compare(.false., 'nbofile', test)) then
          nbofile = 1
+      elseif ( inp_compare(.false., 'aimfile', test)) then
+         aimfile = 1
+      elseif ( inp_compare(.false., 'all', test)) then
 c ... jochen: read an option (integer value) to define 
 c     what NBO options will appear    
           if (inp_i(nboopt)) then 
@@ -444,6 +449,7 @@ c     what EFG options will appear
          quadrupole  = 0
          dipole    = 0
          nbofile   = 1
+         aimfile = 0
          efgfile   = 1
          hypfile   = 1
          gshiftfile= 1
@@ -501,6 +507,9 @@ c
       if (.not. rtdb_put(rtdb, 'prop:nbofile', mt_int, 1,
      $                               nbofile           ))
      $     call errquit('prop_input: rtdb_put failed', 0, RTDB_ERR)
+      if (.not. rtdb_put(rtdb, 'prop:aimfile', mt_int, 1,
+     $                               aimfile           ))
+     $     call errquit('prop_input: rtdb_put failed', 0, RTDB_ERR)
 c ... jochen: also write NBO option key to RTDB:
       if (.not. rtdb_put(rtdb, 'prop:nboopt', mt_int, 1,
      $                               nboopt           ))