def set_grid_descriptor(self, gd): if (self.gd is not None and (self.gd.N_c == gd.N_c).all() and (self.gd.pbc_c == gd.pbc_c).all() and (self.gd.cell_cv == gd.cell_cv).all()): return MGGA.set_grid_descriptor(self, gd) FFTVDWFunctional.set_grid_descriptor(self, gd)
def vdw_mbeef(*args, **kwargs): # Note: Parameters taken from vdw.py from gpaw.xc.bee import BEEVDWKernel kernel = BEEVDWKernel('BEE3', None, 0.405258352, 0.356642240) return VDWXC(semilocal_xc=MGGA(kernel), name='vdW-mBEEF', setup_name='PBEsol', libvdwxc_name='vdW-DF2', vdwcoef=0.886774972)
def XC(kernel, parameters=None): """Create XCFunctional object. kernel: XCKernel object 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, M06L, 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 gpaw.xc.libxc_functionals.py for the complete list. """ if isinstance(kernel, str): name = kernel if name in ['vdW-DF', 'vdW-DF2']: from gpaw.xc.vdw import FFTVDWFunctional return FFTVDWFunctional(name) elif name in ['EXX', 'PBE0', 'B3LYP']: from gpaw.xc.hybrid import HybridXC return HybridXC(name) elif name == 'BEE1': from gpaw.xc.bee import BEE1 kernel = BEE1(parameters) elif name.startswith('GLLB'): from gpaw.xc.gllb.nonlocalfunctionalfactory import \ NonLocalFunctionalFactory xc = NonLocalFunctionalFactory().get_functional_by_name(name) xc.print_functional() return xc elif name == 'LB94': from gpaw.xc.lb94 import LB94 kernel = LB94() elif name.startswith('ODD_'): from ODD import ODDFunctional return ODDFunctional(name[4:]) elif name.endswith('PZ-SIC'): try: from ODD import PerdewZungerSIC as SIC return SIC(xc=name[:-7]) except: from gpaw.xc.sic import SIC return SIC(xc=name[:-7]) elif name.startswith('old'): from gpaw.xc.kernel import XCKernel kernel = XCKernel(name[3:]) else: kernel = LibXC(kernel) if kernel.type == 'LDA': return LDA(kernel) elif kernel.type == 'GGA': return GGA(kernel) else: return MGGA(kernel)
def create_mgga_radial_calculator(self): rcalc = MGGA.create_mgga_radial_calculator(self) def f(rgd, n_sLg, Y_L, dndr_sLg, rnablaY_Lv, n): self.kernel.n_sLg = n_sLg self.kernel.Y_L = Y_L self.kernel.rgd = rgd return rcalc(rgd, n_sLg, Y_L, dndr_sLg, rnablaY_Lv, n) return f
def vdw_mbeef(**kwargs): # Note: Parameters taken from vdw.py from gpaw.xc.bee import BEEVDWKernel kernel = BEEVDWKernel('BEE3', None, 0.405258352, 0.356642240) kwargs1 = dict(name='vdW-mBEEF', setup_name='PBEsol', libvdwxc_name='vdW-DF2', vdwcoef=0.886774972, semilocal_xc=MGGA(kernel, stencil=kwargs.pop('stencil', 2))) kwargs1.update(kwargs) return VDWXC(**kwargs1)
def XC(kernel, parameters=None): """Create XCFunctional object. kernel: XCKernel object 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, basestring): name = kernel 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) elif name in ['EXX', 'PBE0', 'B3LYP']: from gpaw.xc.hybrid import HybridXC return HybridXC(name) elif name in ['HSE03', 'HSE06']: from gpaw.xc.exx import EXX return EXX(name) elif name == 'BEE1': from gpaw.xc.bee import BEE1 kernel = BEE1(parameters) elif name == 'BEE2': from gpaw.xc.bee import BEE2 kernel = BEE2(parameters) elif name.startswith('GLLB'): from gpaw.xc.gllb.nonlocalfunctionalfactory import \ NonLocalFunctionalFactory xc = NonLocalFunctionalFactory().get_functional_by_name(name) xc.print_functional() return xc elif name == 'LB94': from gpaw.xc.lb94 import LB94 kernel = LB94() elif name == 'TB09': from gpaw.xc.tb09 import TB09 return TB09() elif name.startswith('ODD_'): from ODD import ODDFunctional return ODDFunctional(name[4:]) elif name.endswith('PZ-SIC'): try: from ODD import PerdewZungerSIC as SIC return SIC(xc=name[:-7]) except: from gpaw.xc.sic import SIC return SIC(xc=name[:-7]) elif name in ['TPSS', 'M06-L', 'M06L', 'revTPSS']: if name == 'M06L': name = 'M06-L' warnings.warn('Please use M06-L instead of M06L') 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) else: kernel = LibXC(kernel) if kernel.type == 'LDA': return LDA(kernel) elif kernel.type == 'GGA': return GGA(kernel) else: return MGGA(kernel)
def initialize(self, *args): MGGA.initialize(self, *args) FFTVDWFunctional.initialize(self, *args)
def calculate_exchange(self, *args): MGGA.process_mgga(self, *args)
def __init__(self, name, kernel, **kwargs): FFTVDWFunctional.__init__(self, **kwargs) MGGA.__init__(self, kernel) self.name = name
def calculate_gga(self, *args): MGGA.calculate_gga(self, *args) FFTVDWFunctional.calculate_gga(self, *args)
def initialize(self, dens, ham, wfs, occ): MGGA.initialize(self, dens, ham, wfs, occ) self.kernel.world = wfs.world self.kernel.gd = dens.finegd self.kernel.lapl = Laplace(dens.finegd)
def __init__(self, c=None): MGGA.__init__(self, TB09Kernel(c))
def XC(kernel, parameters=None, atoms=None, collinear=True): """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, basestring): 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: error_msg = "A special backend for the XC functional was given, "\ "but not understood. Please check if there's a typo." raise ValueError(error_msg) 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 return HybridXC(name, **kwargs) elif name.startswith('LCY-') or name.startswith('CAMY-'): parts = name.split('(') from gpaw.xc.hybrid import HybridXC return HybridXC(parts[0], omega=float(parts[1][:-1])) elif name in ['HSE03', 'HSE06']: from gpaw.xc.exx import EXX return EXX(name, **kwargs) elif name == 'BEE1': from gpaw.xc.bee import BEE1 kernel = BEE1(parameters) elif name == 'BEE2': from gpaw.xc.bee import BEE2 kernel = BEE2(parameters) elif name.startswith('GLLB'): from gpaw.xc.gllb.nonlocalfunctionalfactory import \ NonLocalFunctionalFactory # Pass kwargs somewhere? xc = NonLocalFunctionalFactory().get_functional_by_name(name) xc.print_functional() 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', 'M06-L', 'M06L', 'revTPSS']: if name == 'M06L': name = 'M06-L' warnings.warn('Please use M06-L instead of M06L') 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) xc = LDA(kernel, **kwargs) return xc elif kernel.type == 'GGA': return GGA(kernel, **kwargs) else: return MGGA(kernel, **kwargs)
def __init__(self, c=None, stencil=2): MGGA.__init__(self, TB09Kernel(c), stencil=stencil)
def calculate_radial(self, rgd, n_sLg, Y_L, dndr_sLg, rnablaY_Lv): self.kernel.n_sLg = n_sLg self.kernel.Y_L = Y_L self.kernel.rgd = rgd return MGGA.calculate_radial(self, rgd, n_sLg, Y_L, dndr_sLg, rnablaY_Lv)