Source code for gpaw.xc

from gpaw.xc.libxc import LibXC
from gpaw.xc.lda import LDA
from gpaw.xc.gga import GGA
from gpaw.xc.mgga import MGGA
from gpaw.xc.noncollinear import NonCollinearLDAKernel
from gpaw import libraries
from gpaw.xc.functional import XCFunctional

def xc_string_to_dict(string):
    """Convert XC specification string to dictionary.

    'name:key1=value1:...' -> {'name': <name>, key1: value1, ...}."""
    tokens = string.split(':')

    d = {'name': tokens[0]}
    for token in tokens[1:]:
        kw, val = token.split('=')
        # Convert value to int or float if possible
            val = int(val)
        except ValueError:
                val = float(val)
            except ValueError:
        d[kw] = val
    return d

[docs]def XC(kernel, parameters=None, atoms=None, collinear=True) -> XCFunctional: """Create XCFunctional object. kernel: XCKernel object, dict or str Kernel object or name of functional. parameters: ndarray Parameters for BEE functional. Recognized names are: LDA, PW91, PBE, revPBE, RPBE, BLYP, HCTH407, TPSS, M06-L, revTPSS, vdW-DF, vdW-DF2, EXX, PBE0, B3LYP, BEE, GLLBSC. One can also use equivalent libxc names, for example GGA_X_PBE+GGA_C_PBE is equivalent to PBE, and LDA_X to the LDA exchange. In this way one has access to all the functionals defined in libxc. See xc_funcs.h for the complete list. """ if isinstance(kernel, str): kernel = xc_string_to_dict(kernel) kwargs = {} if isinstance(kernel, dict): kwargs = kernel.copy() name = kwargs.pop('name') backend = kwargs.pop('backend', None) if backend == 'libvdwxc' or name == 'vdW-DF-cx': # Must handle libvdwxc before old vdw implementation to override # behaviour for 'name'. Also, cx is not implemented by the old # vdW module, so that always refers to libvdwxc. from gpaw.xc.libvdwxc import get_libvdwxc_functional return get_libvdwxc_functional(name=name, **kwargs) elif backend == 'ri': # Note: It is important that this if is before the next name is # HSExx, since otherwise PWHybrid would hijack the control flow. from gpaw.xc.ri import RI return RI(name, **kwargs) elif backend == 'pw' or name in ['HSE03', 'HSE06']: from gpaw.hybrids import HybridXC return HybridXC(name, **kwargs) # type: ignore elif backend: raise ValueError( 'A special backend for the XC functional was given, ' 'but not understood. Please check if there is a typo.') if name in ['vdW-DF', 'vdW-DF2', 'optPBE-vdW', 'optB88-vdW', 'C09-vdW', 'mBEEF-vdW', 'BEEF-vdW']: from gpaw.xc.vdw import VDWFunctional return VDWFunctional(name, **kwargs) elif name in ['EXX', 'PBE0', 'B3LYP', 'CAMY-BLYP', 'CAMY-B3LYP', 'LCY-BLYP', 'LCY-PBE']: from gpaw.xc.hybrid import HybridXC as OldHybridXC return OldHybridXC(name, **kwargs) # type: ignore elif name.startswith('LCY-') or name.startswith('CAMY-'): parts = name.split('(') from gpaw.xc.hybrid import HybridXC as OldHybridXC return OldHybridXC(parts[0], omega=float(parts[1][:-1])) elif name == 'BEE2': from gpaw.xc.bee import BEE2 kernel = BEE2(parameters) elif name.startswith('GLLB'): from gpaw.xc.gllb.nonlocalfunctionalfactory import ( get_nonlocal_functional) xc = get_nonlocal_functional(name, **kwargs) return xc elif name == 'LB94': from gpaw.xc.lb94 import LB94 kernel = LB94() elif name == 'TB09': from gpaw.xc.tb09 import TB09 return TB09(**kwargs) elif name.endswith('PZ-SIC'): from gpaw.xc.sic import SIC return SIC(xc=name[:-7], **kwargs) elif name in {'TPSS', 'revTPSS', 'M06-L'}: assert libraries['libxc'], 'Please compile with libxc' from gpaw.xc.kernel import XCKernel kernel = XCKernel(name) elif name in {'LDA', 'PBE', 'revPBE', 'RPBE', 'PW91'}: from gpaw.xc.kernel import XCKernel kernel = XCKernel(name) elif name.startswith('old'): from gpaw.xc.kernel import XCKernel kernel = XCKernel(name[3:]) elif name == 'PPLDA': from gpaw.xc.lda import PurePythonLDAKernel kernel = PurePythonLDAKernel() elif name in ['pyPBE', 'pyPBEsol', 'pyRPBE', 'pyzvPBEsol']: from gpaw.xc.gga import PurePythonGGAKernel kernel = PurePythonGGAKernel(name) elif name == '2D-MGGA': from gpaw.xc.mgga import PurePython2DMGGAKernel kernel = PurePython2DMGGAKernel(name, parameters) elif name[0].isdigit(): from gpaw.xc.parametrizedxc import ParametrizedKernel kernel = ParametrizedKernel(name) elif name == 'null': from gpaw.xc.kernel import XCNull kernel = XCNull() elif name == 'QNA': from gpaw.xc.qna import QNA return QNA(atoms, kernel['parameters'], kernel['setup_name'], alpha=kernel['alpha'], stencil=kwargs.get('stencil', 2)) else: kernel = LibXC(name) if kernel.type == 'LDA': if not collinear: kernel = NonCollinearLDAKernel(kernel) return LDA(kernel, **kwargs) elif kernel.type == 'GGA': return GGA(kernel, **kwargs) else: return MGGA(kernel, **kwargs)