Merge pull request #97 from TREX-CoE/csf

Added CSF group

ChangeLog

@@ -8,6 +8,7 @@ CHANGES
 - Added `trexio_has_group` functionality
 - Added OCaml binding
 - Added spin and energy in MOs
+- Added CSF group
 
 2.2
 ---

configure.ac

@@ -19,8 +19,8 @@ LT_INIT
 # Activate developer mode when the source is the git repository.
 # Otherwise, it is the source distribution and the developer mode should not be activated.
 TEST_IFEXISTS=".git"
-AC_CHECK_FILE([$TEST_IFEXISTS],
+AS_IF([test -d $TEST_IFEXISTS],
-        [enable_maintainer_mode="yes"],
+        [enable_maintainer_mode="yes"]
 )
 
 VERSION_MAJOR=`echo ${PACKAGE_VERSION} | cut -d. -f1`

m4/ax_lib_hdf5.m4

@@ -257,7 +257,7 @@ HDF5 support is being disabled (equivalent to --with-hdf5=no).
           AC_MSG_WARN([Unable to compile HDF5 test program])
         fi
         dnl Look for HDF5's high level library
-        AC_HAVE_LIBRARY([hdf5_hl], [HDF5_LIBS="-lhdf5_hl $HDF5_LIBS"], [], [])
+        AC_CHECK_LIB([hdf5_hl], [main],[HDF5_LIBS="-lhdf5_hl $HDF5_LIBS"], [], [])
 
         CC=$ax_lib_hdf5_save_CC
         CPPFLAGS=$ax_lib_hdf5_save_CPPFLAGS

trex.org

@@ -715,6 +715,42 @@ prim_factor =
   #+end_src
   :end:
 
+* Configuration state functions (csf group)
+
+  The configuration interaction (CI) wave function $\Psi$ can be
+  expanded in the basis of [[https://en.wikipedia.org/wiki/Configuration_state_function][configuration state functions]] (CSFs)
+  $\Psi_I$ as follows
+
+  \[
+  \Psi = \sum_I C_I \psi_I.
+  \]
+
+  Each CSF is a linear combination of Slater determinants. Slater
+  determinants are stored in the =determinant= section. In this group
+  we store the CI coefficients in the basis of CSFs, and the
+  matrix $\langle D_I | \psi_J \rangle$ needed to project the CSFs in
+  the basis of Slater determinants.
+
+  #+NAME: csf
+  | Variable          | Type            | Dimensions                  | Description                                    |
+  |-------------------+-----------------+-----------------------------+------------------------------------------------|
+  | ~num~             | ~dim readonly~  |                             | Number of CSFs                                 |
+  | ~coefficient~     | ~float special~ | ~(state.num,csf.num)~       | Coefficients of the CSFs from the CI expansion |
+  | ~det_coefficient~ | ~float sparse~  | ~(determinant.num,csf.num)~ | Projection on the determinant basis            |
+
+  #+CALL: json(data=csf, title="csf")
+
+  #+RESULTS:
+  :results:
+  #+begin_src python :tangle trex.json
+      "csf": {
+                      "num" : [ "dim readonly" , []                               ]
+        ,     "coefficient" : [ "float special", [ "csf.num", "state.num" ]       ]
+        , "det_coefficient" : [ "float sparse" , [ "csf.num", "determinant.num" ] ]
+      } ,
+  #+end_src
+  :end:
+
 * Excited states (state group)
 
   By default, the ~determinant~ group corresponds to the ground state.