/dports/science/py-scipy/scipy-1.7.1/scipy/integrate/ |
H A D | _quad_vec.py | 297 global_integral = None 308 if global_integral is None: 314 global_integral = ig 321 global_integral += ig 348 tol = max(epsabs, epsrel*norm_func(global_integral)) 371 global_integral += dint 381 tol = max(epsabs, epsrel*norm_func(global_integral)) 393 res = global_integral
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/eigensolvers/ |
H A D | cg.py | 129 global_integral=False) 146 norm = wfs.integrate(phi_G, phi_G, global_integral=False) 162 b = wfs.integrate(phi_G, Htpsit_G, global_integral=False) 163 c = wfs.integrate(phi_G, Htphi_G, global_integral=False)
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H A D | davidson.py | 98 return np.real(wfs.integrate(a_G, a_G, global_integral=False)) 100 np.real(wfs.integrate(b_G, b_G, global_integral=False))
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H A D | rmmdiis.py | 84 return np.real(wfs.integrate(a_G, b_G, global_integral=False)) 214 global_integral=True)
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/solvation/ |
H A D | hamiltonian.py | 166 global_integral=False) 173 global_integral=False) 187 global_integral=False)
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H A D | interactions.py | 166 global_integral=False
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H A D | cavity.py | 903 del_outer_del_inner * self.norm_grad_out, global_integral=False 984 self.V = self.gd.integrate(1. - cavity.g_g, global_integral=False)
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/dports/math/mfem/mfem-4.3/miniapps/navier/ |
H A D | navier_tgv.cpp | 97 double global_integral = 0.0; in ComputeKineticEnergy() local 99 &global_integral, in ComputeKineticEnergy() 105 return 0.5 * global_integral / volume; in ComputeKineticEnergy()
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/ |
H A D | hamiltonian.py | 585 global_integral=False) 603 global_integral=False) 622 global_integral=False) 644 global_integral=False) 647 global_integral=False)
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H A D | grid_descriptor.py | 272 global_integral=True, hermitian=False, argument 295 if global_integral: 309 global_integral = False 318 if global_integral:
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/xc/ |
H A D | lda.py | 120 stress = self.gd.integrate(e_g, global_integral=False) 122 stress -= self.gd.integrate(v_g, n_g, global_integral=False)
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H A D | tools.py | 56 vxct_G, global_integral=False)
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H A D | gga.py | 215 return self.gd.integrate(a1_g, a2_g, global_integral=False)
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/vdw/ |
H A D | test_libvdwxc_functionals.py | 46 nv = gd.integrate(n_sg * v_sg, global_integral=True)
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/cdft/ |
H A D | cdft.py | 296 global_integral=True)) 311 global_integral=True) 580 n_el = (self.gd.integrate(w * dens, global_integral=True)) 851 nt_g, global_integral=True) - 861 global_integral=True) - constraints[self.n_charge_regions:] 1054 global_integral=True)
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H A D | cdft_coupling.py | 569 global_integral=True) * C_ab[I][J] 579 global_integral=True) * C_ab[J][I] 809 global_integral=True) 985 global_integral=True)
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/wavefunctions/ |
H A D | fd.py | 59 def integrate(self, a_xg, b_yg=None, global_integral=True): argument 60 return self.gd.integrate(a_xg, b_yg, global_integral)
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H A D | pw.py | 446 global_integral=True, hermitian=False): argument 503 if global_integral: 507 assert global_integral or self.gd.comm.size == 1 766 def integrate(self, a_xg, b_yg=None, global_integral=True): argument 767 return self.pd.integrate(a_xg, b_yg, global_integral) 1905 return pd.integrate(a, b, global_integral=False)
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/wannier/ |
H A D | overlaps.py | 163 global_integral=False)
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/atom/ |
H A D | atompaw.py | 236 def integrate(self, a_xg, b_xg=None, global_integral=True): argument
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