clean up and enhance comments

pyproject.toml

@@ -1,2 +1,2 @@
 [build-system]
-requires = ["setuptools", "wheel", "cmake", "pyscf", "numpy", "cffi"]
+requires = ["setuptools", "wheel", "cmake", "pyscf", "numpy"]

pyscf/dft2/libxc.py

@@ -16,6 +16,7 @@
 #
 # Authors: Qiming Sun <[email protected]>
 #          Susi Lehtola <[email protected]>
+#          Dayou Zhang <[email protected]>
 # This file is adapted from `dft/libxc.py` of the PySCF core module
 # commit 25eaa9572977b903de24d5c11ad345cecd744728
 
@@ -876,7 +877,7 @@ def _eval_xc(xc_code, rho, spin=0, deriv=1, omega=None):
     if omega is not None:
         raise NotImplementedError('use register_custom_functional_() to set omega')
 
-    if _needs_laplacian(xc.nfunc, xc.xc_arr):
+    if xc.needs_laplacian:
         raise NotImplementedError('laplacian in meta-GGA method')
 
     nvar, xlen = xc_deriv._XC_NVAR[xctype, spin]

pyscf/lib/CMakeLists.txt

@@ -58,8 +58,6 @@ else()
   endif()
 endif()
 
-option(BUILD_CFFI_API_MODE "Compiling CFFI library with CFFI API mode support" OFF)
-
 set(CMAKE_INCLUDE_CURRENT_DIR ON)
 
 # Whether or not to compile with MKL

pyscf/lib/dft/libxc_itrf2.c

@@ -16,6 +16,7 @@
  * Authors: Qiming Sun <[email protected]>
  *          Susi Lehtola <[email protected]>
  *          Xing Zhang <[email protected]>
+ *          Dayou Zhang <[email protected]>
  *
  * libxc from
  * http://www.tddft.org/programs/octopus/wiki/index.php/Libxc:manual

pyscf/mcdcft/dcfnal.py

@@ -118,6 +118,32 @@ def get_converted_rho(natorb, occ, ao, type_id, f=f_v2, negative_rho=False):
 _LIBXC_REGISTER_PREFIX = '_MC-DCFT_'
 
 def register_dcfnal_(dc_code, preset):
+    '''
+    Register a new density coherence functional. Once registered,
+    users may use the functional by passing `dc_code` to any MC-DCFT module.
+    If `dc_code` has previously been registered, the older functional will
+    be replaced with the new definition. New `dcfnal` isinstances must be
+    re-constructed after updating a functional to avoid inconsistencies.
+
+    Args:
+    dc_code : str
+        The string identifier of the density coherence functional
+    preset : dict
+        A dict that defines the functional. It can contain the following keys-value pairs:
+        xc_code : int or str (required)
+            the xc_code of the underlying Kohn-Sham functional. It follows the format of
+            xc_code in LibXC interface
+        hyb_x : float (required)
+            mixing factor of MCSCF exchange-correlation energy
+        display_name : str
+            display name of the functional
+        ext_params : dict, with LibXC functional integer ID as key, and an array-like
+            object containing the functional parameters as value.
+            Set the external parameters of the LibXC functional componet from the dict.
+        args : dict
+            keyword arguments to be passed to `get_converted_rho`. See `get_converted_rho`
+            for a description of the keyword arguments.
+    '''
     libxc_register_code = _LIBXC_REGISTER_PREFIX + dc_code
     libxc_base_code = preset['xc_code']
 
@@ -127,6 +153,10 @@ def register_dcfnal_(dc_code, preset):
     _REGISTERED_PRESETS[dc_code] = preset
 
 def unregister_dcfnal_(dc_code):
+    '''
+    Unregister a density coherence functional with name `dc_code` that was previously registered
+    through `register_dcfnal_`.
+    '''
     libxc_register_code = _LIBXC_REGISTER_PREFIX + dc_code
     libxc.unregister_custom_functional_(libxc_register_code)
     del _REGISTERED_PRESETS[dc_code]
@@ -171,15 +201,14 @@ def __init__ (self, mol, dc_code, grids_level=None, verbose=0, **kwargs):
             self.ms = 0.0
 
     def get_E_dc(self, natorb, occ, ao, weight):
-        ''' E_xc[dm] = V_xc[rho_converted]
+        ''' E_dc[dm] = V_xc[rho_converted]
 
             Args:
                 natorb : ndarray of shape (nao, nao)
                     generated by natorb
                 occ : ndarray with shape (nao,)
                     occupation numbers of natorb
-                ao : ndarray of shape (ngrids, nao) for LDA or (4, ngrids, nao) for GGA
-                    and MGGA
+                ao : ndarray of shape (ngrids, nao) for LDA or (4, ngrids, nao) for GGA and MGGA
                     magnitude of atomic basis function [and gradients]
                 weight : ndarray of shape (ngrids)
                     containing numerical integration weights