def test_selfconsistent(): from gpaw import GPAW from ase.build import molecule from gpaw.xc.gga import GGA system = molecule('H2O') system.center(vacuum=3.) def test(xc): calc = GPAW( mode='lcao', xc=xc, setups='sg15', txt='gpaw.%s.txt' % str(xc) # .kernel.name ) system.set_calculator(calc) return system.get_potential_energy() libxc_results = {} for name in ['GGA_X_PBE_R+LDA_C_PW', 'GGA_X_RPW86+LDA_C_PW']: xc = GGA(LibXC(name)) e = test(xc) libxc_results[name] = e cx_gga_results = {} cx_gga_results['rpw86'] = test(GGA(CXGGAKernel(just_kidding=True))) cx_gga_results['lv_rpw86'] = test(GGA(CXGGAKernel(just_kidding=False))) vdw_results = {} vdw_coef0_results = {} for vdw in [vdw_df(), vdw_df2(), vdw_df_cx()]: vdw.vdwcoef = 0.0 vdw_coef0_results[vdw.__class__.__name__] = test(vdw) vdw.vdwcoef = 1.0 # Leave nicest text file by running real calc last vdw_results[vdw.__class__.__name__] = test(vdw) from gpaw.mpi import world # These tests basically verify that the LDA/GGA parts of vdwdf # work correctly. if world.rank == 0: print('Now comparing...') err1 = cx_gga_results['rpw86'] - libxc_results['GGA_X_RPW86+LDA_C_PW'] print('Our rpw86 must be identical to that of libxc. Err=%e' % err1) print('RPW86 interpolated with Langreth-Vosko stuff differs by %f' % (cx_gga_results['lv_rpw86'] - cx_gga_results['rpw86'])) print('Each vdwdf with vdwcoef zero must yield same result as gga' 'kernel') err_df1 = vdw_coef0_results['VDWDF'] - libxc_results['GGA_X_PBE_R+' 'LDA_C_PW'] print(' df1 err=%e' % err_df1) err_df2 = vdw_coef0_results['VDWDF2'] - libxc_results['GGA_X_RPW86+' 'LDA_C_PW'] print(' df2 err=%e' % err_df2) err_cx = vdw_coef0_results['VDWDFCX'] - cx_gga_results['lv_rpw86'] print(' cx err=%e' % err_cx)
def vdw_df2(**kwargs): kwargs1 = dict(name='vdW-DF2', setup_name='PBE', semilocal_xc=GGA(LibXC('GGA_X_RPW86+LDA_C_PW'), stencil=kwargs.pop('stencil', 2))) kwargs1.update(kwargs) return VDWXC(**kwargs1)
def vdw_C09(**kwargs): kwargs1 = dict(name='vdW-C09', libvdwxc_name='vdW-DF', setup_name='PBE', semilocal_xc=GGA(LibXC('GGA_X_C09X+LDA_C_PW'), 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, 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 vdw_beef(**kwargs): # Kernel parameters stolen from vdw.py from gpaw.xc.bee import BEEVDWKernel kernel = BEEVDWKernel('BEE2', None, 0.600166476948828631066, 0.399833523051171368934) kwargs1 = dict(name='vdW-BEEF', libvdwxc_name='vdW-DF2', setup_name='PBE', semilocal_xc=GGA(kernel, stencil=kwargs.pop('stencil', 2))) kwargs1.update(kwargs) return VDWXC(**kwargs1)
def vdw_beef(*args, **kwargs): # Kernel parameters stolen from vdw.py from gpaw.xc.bee import BEEVDWKernel kernel = BEEVDWKernel('BEE2', None, 0.600166476948828631066, 0.399833523051171368934) return VDWXC(semilocal_xc=GGA(kernel), name='vdW-BEEF', setup_name='PBE', libvdwxc_name='vdW-DF2', *args, **kwargs)
def vdw_df_cx(**kwargs): # cx semilocal exchange is in libxc 2.2.2 or newer (or maybe from older) kernel = kwargs.get('kernel') if kernel is None: kernel = LibXC('GGA_X_LV_RPW86+LDA_C_PW') kwargs1 = dict( name='vdW-DF-cx', setup_name='PBE', # PBEsol is most correct but not distributed by default. semilocal_xc=GGA(kernel, stencil=kwargs.pop('stencil', 2))) kwargs1.update(kwargs) return VDWXC(**kwargs1)
def vdw_df_cx(*args, **kwargs): try: # Exists in libxc 2.2.2 or newer (or maybe from older) kernel = LibXC('GGA_X_LV_RPW86+LDA_C_PW') except NameError: kernel = CXGGAKernel() # Hidden debug feature if kwargs.get('gga_backend') == 'purepython': kernel = CXGGAKernel() kwargs.pop('gga_backend') assert 'gga_backend' not in kwargs return VDWXC(semilocal_xc=GGA(kernel), name='vdW-DF-CX', *args, **kwargs)
def vdw_C09(*args, **kwargs): return VDWXC(semilocal_xc=GGA(LibXC('GGA_X_C09X+LDA_C_PW')), name='vdW-C09', libvdwxc_name='vdW-DF', *args, **kwargs)
def vdw_optB88(*args, **kwargs): return VDWXC(semilocal_xc=GGA(LibXC('GGA_X_OPTB88_VDW+LDA_C_PW')), name='optB88', libvdwxc_name='vdW-DF', *args, **kwargs)
def vdw_df2(*args, **kwargs): return VDWXC(semilocal_xc=GGA(LibXC('GGA_X_RPW86+LDA_C_PW')), name='vdW-DF2', *args, **kwargs)
def vdw_df(*args, **kwargs): return VDWXC(semilocal_xc=GGA(LibXC('GGA_X_PBE_R+LDA_C_PW')), name='vdW-DF', *args, **kwargs)
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 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)