Merge pull request #884 from zerothi/new-hsx

enabled writing HSX files

CHANGELOG.md

@@ -9,6 +9,11 @@ we hit release version 1.0.0.
 ## [0.15.3] - YYYY-MM-DD
 
 ### Added
+- `hsxSileSiesta.write_hamiltonian`, allowed writing HSX files
+  A long required functionality. This allows one to use the HSX file
+  format in intrinsic behavior. TSHS file format will be deprecated in
+  later Siesta releases, see https://gitlab.com/siesta-project/siesta/-/issues/183
+  This allows one to write HSX files in version 1, or 2, 2 is default.
 - `astype` for sparse matrices, enables one to change data-types, #865
   This should be preferred over transform which can't do real->complex
   of spin matrices.

src/sisl/_core/orbital.py

@@ -1041,6 +1041,9 @@ def __init__(self, *args, **kwargs):
         if n <= 0:
             raise ValueError(f"{self.__class__.__name__} n must be >= 1")
 
+        if zeta <= 0:
+            raise ValueError(f"{self.__class__.__name__} zeta must be >= 1")
+
         if self.l >= len(_rspher_harm_fact):
             raise ValueError(
                 f"{self.__class__.__name__} does not implement shells l>={len(_rspher_harm_fact)}!"

src/sisl/io/siesta/CMakeLists.txt

@@ -14,7 +14,6 @@ set(sig_sources
     grid_read grid_write
     gf_read gf_write
     tsde_read tsde_write
-    hs_read
     wfsx_read
   )
 # The REGEX allows Option 2 to pass through correctly
@@ -30,9 +29,6 @@ set_source_files_properties("${name}"
   )
 
 get_filename_component(name _src/hsx_write.f90 NAME)
-set_source_files_properties("${name}"
-  PROPERTIES SISL_SIGNATURE_SKIP "write_hsx1"
-  )
 
 # Additional sources which we do not need interfaces
 # to in the Python front