Added some optional debug printouts (commented for now) in the citools modules; implemented cp2k_compute_adi function that implements a NBRA workflow for CP2K/Libra in a convenient and corrected way. It can be further extended to enable non-NBRA calculations

Author: alexvakimov

src/libra_py/citools/ci.py

@@ -138,6 +138,8 @@ def overlap(st_mo, data1, data2, params):
     # ------------------------------------------------------------------
     # SD and CSF overlap matrices (singlet)
     # ------------------------------------------------------------------
+    #print(F"In ci.overlap: nelec_eff = {nelec_eff}  active_space = {active_space}")
+    #print(F"In ci.overlap: lowest_orbital = {lowest_orbital}  highest_orbital = {highest_orbital}")
     csf_ovlp, sd_ovlp = interfaces.sd_and_csf_overlaps_singlet(
         st_mo,
         lowest_orbital,

src/libra_py/citools/interfaces.py

@@ -854,12 +854,13 @@ def sd_and_csf_overlaps_singlet(
     # ------------------------------------------------------------------
     orbital_space = list(range(lowest_orbital, highest_orbital + 1))
 
+    #print(F"In ci.interfaces: orbital_space = {orbital_space}")
     if _active_space is None:
         active_space = orbital_space
     else:
         active_space = list(_active_space)
         if not set(active_space).issubset(orbital_space):
-            raise ValueError("Active space orbitals must be within orbital_space")
+            raise ValueError(F"Active space orbitals {active_space} must be within orbital_space {orbital_space}")
 
     # ==================================================================
     # Build reference determinant