Added a few minor fixes in citools modules, revision of the read_cp2k_tddfpt_log_file function to be more consistent and use the more intuitive keywords - the citools tutorials are updated together with these changes

Author: alexvakimov

src/libra_py/citools/ci.py

@@ -97,7 +97,7 @@ def overlap(st_mo, data1, data2, params):
     nvirt = params["nvirt"]
     nelec = params["nelec"]
     nstates = params["nstates"]
-    active_space = params["active_space"]
+    active_space = params.get("active_space", None)
 
     if nstates <= 1:
         raise ValueError("nstates must include at least one excited state")

src/libra_py/citools/interfaces.py

@@ -919,9 +919,11 @@ def sd_and_csf_overlaps_singlet(
     # ==================================================================
     st_mo_dense = None # st_mo.todense()
     if sparse.issparse(st_mo):
-        st_mo_dense = st_mo.toarray(dtype=np.float64)
+        st_mo_dense = st_mo.toarray()
     else:
-        st_mo_dense = np.asarray(st_mo, dtype=np.float64)
+        st_mo_dense = np.asarray(st_mo)
+
+
 
     st_sd = sd.slater_overlap_matrix(
         dets, dets, st_mo_dense, complex_valued=False