Source code for BigDFT.Spillage

A module which contains the routines needed for computing the spillage values.

#: Conversion between Atomic Units and Bohr
AU_to_A = 0.52917721092

[docs]class MatrixMetadata: """ This class contains the information stored in the sparse matrix metadata file. Args: filename (str): the name of the metadata file to initialize from. Attributes: atoms (list): a list of atoms with their positions and associated basis functions. matdim (int): the dimension of the matrix. """ def __init__(self, filename): from BigDFT.Atoms import Atom self.atoms = [] symbol_lookup = [] with open(filename, "r") as ifile: # Read the first line matinfo = next(ifile).split() self.matdim, natoms, ntypes = [int(x) for x in matinfo[:3]] # Units next(ifile) # skip geocode line = next(ifile) # skip shift? line = next(ifile) # get the symbol lookup information for i in range(0, ntypes): line = next(ifile).split() symbol_lookup.append(line[2]) # Get the atom positions for i in range(0, natoms): line = next(ifile).split() adict = {} adict["sym"] = symbol_lookup[int(line[0]) - 1] adict["r"] = [float(x) for x in line[1:4]] # THIS IS BECAUSE THE METADATA FILE CURRENTLY PRINTS THE # WRONG UNITS! adict["units"] = "bohr" adict["indices"] = [] self.atoms.append(Atom(adict)) # Get the indices for i in range(0, self.matdim): line = next(ifile).split() self.atoms[int(line[0]) - 1]["indices"].append(i)
[docs] def get_frag_indices(self, system): """ Retrive the indices of the matrix associated with each fragment of a system. Args: system (Systems.System): the set of fragments to get the indices of. Return: (dict): a mapping from fragment to indices. """ matching = system.compute_matching(self.atoms) frag_indices = {} for fragid in system: frag_indices[fragid] = [] for at in matching[fragid]: frag_indices[fragid] += self.atoms[at]["indices"] return frag_indices
def _get_csc(filename): from scipy.sparse import csc_matrix from import mmread if '.mtx' in filename: return csc_matrix(mmread(filename)) else: return read_ccs(filename)
[docs]def serial_compute_puritybase(sfile, dfile): """ This routine computes the matrix K*S using python. You will need this for computing the purity values. Args: sfile (str): the file name of the overlap matrix. Must be in ccs of mtx format. dfile (str): the file name of the density kernel. Must be in ccs of mtx format. Returns: (, K*S """ # Read from file smat = _get_csc(sfile) dmat = _get_csc(dfile) return
[docs]def serial_compute_spillagebase(sfile, hfile): """ This routine computes the matrix S^{-1}*H using python. You will need this for computing the spillage values. Args: sfile (str): the file name of the overlap matrix. Must be in ccs of mtx format. hfile (str): the file name of the hamiltonian. Must be in ccs of mtx format. Returns: (, Sinverse * H """ # Read from file smat = _get_csc(sfile) hmat = _get_csc(hfile) # Invert sinvmat = invert_ccs(smat) return
[docs]def invert_ccs(mat): """ Invert a CSC matrix and restore a sparsity pattern such as it can be written without the need for large files. Args: mat (csc_matrix): the sparese matrix to invert Returns: csc_matrix: the inverse """ from numpy import array, abs from scipy.sparse.linalg import inv # compute the inverse minv = inv(mat) # create the mask mask = array(abs(minv[minv.nonzero()]) < 1e-8)[0] r = minv.nonzero()[0][mask] c = minv.nonzero()[1][mask] # Filter the matrix. minv[r, c] = 0 minv = 0.5 * (minv + minv.T) minv.eliminate_zeros() return minv
[docs]def read_ccs(fname): """ Read a CCS matrix from file into a scipy csc matrix. This routine uses the CCS matrix files that CheSS generates. Args: fname (str): name of the file. Result: scipy.sparse.csc_matrix: the matrix in the file. """ from scipy.sparse import csc_matrix data = [] indices = [] indptr = [] with open(fname, "r") as ifile: # Read the meta data. line = next(ifile) split = line.split() matdim = int(split[0]) nel = int(split[2]) split = next(ifile).split() # Read in the index pointers. indptr = [] indntx = [int(x) - 1 for x in split] indptr += indntx while len(indntx) == 10000: split = next(ifile).split() indntx = [int(x) - 1 for x in split] indptr += indntx # Read the indices. added = 0 while(added < nel): split = next(ifile).split() values = [int(x) - 1 for x in split] indices.extend(values) added += len(values) # Read the data for line in ifile: data.append(float(line)) matrix = csc_matrix((data, indices, indptr), shape=(matdim, matdim)) return matrix