/dports/devel/R-cran-tibble/tibble/vignettes/wip/ |
H A D | subassign.Rmd | 120 with_df(df$a <- 1) 121 with_df(df$b <- 1) 122 with_df(df$c <- 1) 123 with_df(df$cd <- 1) 127 with_df(df$a <- 4:1) 128 with_df(df$b <- 4:1) 129 with_df(df$c <- 4:1) 138 with_df(df$a <- 1:2) 139 with_df(df$a <- 1:3) 140 with_df(df$a <- 1:5) [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/df/test/ |
H A D | test_df_ao2mo.py | 42 with_df.kpts = kpts 50 eri1 = with_df.ao2mo(mo, kpts) 59 with_df.kpts = kpts 67 eri1 = with_df.ao2mo(mo, kpts) 76 with_df.kpts = kpts 93 eri = ao2mo.restore(1, with_df.get_eri(with_df.kpts), nao) 98 eri1 = with_df.ao2mo(mo, with_df.kpts) 106 eri1 = with_df.ao2mo(mo, with_df.kpts, compact=False) 114 with_df.kpts = kpts 115 with_df.mesh = [11]*3 [all …]
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H A D | test_mdf_ao2mo.py | 45 with_df.linear_dep_threshold = 1e-7 46 with_df.kpts = kpts 54 eri1 = with_df.ao2mo(mo, kpts) 63 with_df.kpts = kpts 71 eri1 = with_df.ao2mo(mo, kpts) 77 with_df.kpts = numpy.zeros((4,3)) 80 eri = ao2mo.restore(1, with_df.get_eri(with_df.kpts), nao) 85 eri1 = with_df.ao2mo(mo, with_df.kpts) 93 eri1 = with_df.ao2mo(mo, with_df.kpts, compact=False) 115 with_df = mdf.MDF(cell, kpts) [all …]
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H A D | test_aft_ao2mo.py | 40 with_df = aft.AFTDF(cell) 41 with_df.kpts = kpts 49 eri1 = with_df.ao2mo(mo, kpts) 56 with_df = aft.AFTDF(cell) 57 with_df.kpts = kpts 65 eri1 = with_df.ao2mo(mo, kpts) 69 with_df = aft.AFTDF(cell) 73 eri = ao2mo.restore(1, with_df.get_eri(with_df.kpts), nao) 78 eri1 = with_df.ao2mo(mo, with_df.kpts) 86 eri1 = with_df.ao2mo(mo, with_df.kpts, compact=False) [all …]
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H A D | test_band.py | 37 mf.with_df = df.AFTDF(cell) 43 mf.with_df = df.DF(cell).set(auxbasis='weigend') 44 mf.with_df.exp_to_discard = 0.518490303352116 45 mf.with_df.kpts_band = kband[0] 51 mf.with_df = df.MDF(cell).set(auxbasis='weigend') 52 mf.with_df.kpts_band = kband[0] 65 mf.with_df = df.AFTDF(cell) 73 mf.with_df = df.DF(cell).set(auxbasis='weigend') 74 mf.with_df.kpts_band = kband 75 mf.with_df.exp_to_discard = 0.518490303352116 [all …]
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/dports/devel/R-cran-tibble/tibble/inst/doc/ |
H A D | invariants.R | 336 with_df(df[[4]] <- 0) 338 with_df(df[[5]] <- 0) 426 with_df(df[4] <- list(4:1)) 428 with_df(df[5] <- list(4:1)) 432 with_df(df[is.na(df)] <- 4) 472 with_df(df[1, 2:3] <- NULL) 476 with_df(df[1] <- mean) 526 with_df(df[6, ] <- df[1, ]) 528 with_df(df[-5, ] <- df[1, ]) 532 with_df(df[-6, ] <- df[1, ]) [all …]
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H A D | invariants.Rmd | 419 with_df(df[[1]] <- 0) 426 with_df(df[[1]] <- 0) 437 with_df(df[[NA]] <- 0) 452 with_df(df[[1]] <- 1) 463 with_df(df[[4]] <- 0) 464 with_df(df[[5]] <- 0) 499 with_df(df$n <- 0) 504 with_df(df$"n" <- 0) 510 with_df(df$l <- 0) 605 with_df(df[1] <- 0) [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/ |
H A D | df.py | 60 if with_df is None: 63 with_df = casscf._scf.with_df 73 casscf.with_df = with_df 77 casscf.with_df = with_df 84 self.with_df = with_df 104 if self.with_df: 127 if self.with_df: 135 if self.with_df: 192 if with_df is None: 195 with_df = casscf._scf.with_df [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/sgx/ |
H A D | sgx.py | 67 if with_df is None: 68 with_df = SGX(mf.mol) 77 if mf.with_df is None: 82 mf.with_df = with_df 90 self.with_df = df 102 self.with_df.build(level=self.with_df.grids_level_f) 104 self.with_df.build(level=self.with_df.grids_level_i) 117 with_df = self.with_df 118 if not with_df: 124 with_df.build(level=with_df.grids_level_f) [all …]
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/dports/devel/R-cran-tibble/tibble/vignettes/ |
H A D | invariants.Rmd | 419 with_df(df[[1]] <- 0) 426 with_df(df[[1]] <- 0) 437 with_df(df[[NA]] <- 0) 452 with_df(df[[1]] <- 1) 463 with_df(df[[4]] <- 0) 464 with_df(df[[5]] <- 0) 499 with_df(df$n <- 0) 504 with_df(df$"n" <- 0) 510 with_df(df$l <- 0) 605 with_df(df[1] <- 0) [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/df/ |
H A D | mdf_jk.py | 49 if with_df is None: 55 with_df = mdf.MDF(mf.cell, kpts) 57 with_df.stdout = mf.stdout 58 with_df.verbose = mf.verbose 59 with_df.auxbasis = auxbasis 61 with_df.mesh = mesh 64 mf.with_df = with_df 127 mf.with_df.mesh = (n,) * 3 137 with_df = MDF(cell, kpts) 138 with_df.auxbasis = 'weigend' [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mp/ |
H A D | dfmp2.py | 45 naux = mp.with_df.get_naoaux() 80 self.with_df = mf.with_df 82 self.with_df = df.DF(mf.mol) 87 self.with_df.reset(mol) 95 with_df = self.with_df 98 naux = with_df.get_naoaux() 101 blksize = int(min(naux, max(with_df.blockdim, 103 for eri1 in with_df.loop(blksize=blksize): 162 pt.with_df = df.DF(mol) 163 pt.with_df.auxbasis = 'weigend' [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/agf2/ |
H A D | dfragf2.py | 67 naux = agf2.with_df.get_naoaux() 125 naux = agf2.with_df.get_naoaux() 265 self.with_df = mf.with_df 287 self.with_df.reset(mol) 291 def with_df(self): member in DFRAGF2 293 @with_df.setter 294 def with_df(self, val): member in DFRAGF2 330 with_df = agf2.with_df 333 naux = with_df.get_naoaux() 367 with_df = agf2.with_df [all …]
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H A D | dfuagf2.py | 70 naux = agf2.with_df.get_naoaux() 216 self.with_df = mf.with_df 238 self.with_df.reset(mol) 242 def with_df(self): member in DFUAGF2 244 @with_df.setter 245 def with_df(self, val): member in DFUAGF2 267 with_df = agf2.with_df 271 naux = with_df.get_naoaux() 317 with_df = agf2.with_df 318 naux = with_df.get_naoaux() [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/mp/ |
H A D | mp2.py | 54 with_df = self._scf.with_df 67 eri = with_df.ao2mo((orboa,orbva,orboa,orbva), kpt) 68 eri += with_df.ao2mo((orbob,orbvb,orbob,orbvb), kpt) 69 eri1 = with_df.ao2mo((orboa,orbva,orbob,orbvb), kpt) 76 eri = with_df.ao2mo((co,cv,co,cv), kpt).reshape(nocc,nvir,nocc,nvir) 84 with_df = mf.with_df 87 return with_df.ao2mo(mo_coeff, kpt, compact=False)
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/dports/science/py-pyscf/pyscf-2.0.1/examples/df/ |
H A D | 01-auxbasis.py | 23 print('Default auxbasis', mf.with_df.auxmol.basis) 30 print(mf.with_df.auxmol.basis == auxbasis) 48 mf.with_df.auxbasis = {'default': 'weigend', 'N2': 'ahlrichs'} 55 mf.with_df.auxbasis = ('weigend','sto3g') 65 mf.with_df.auxbasis = df.aug_etb(mol, beta=1.7)
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H A D | 40-precompute_df_integrals.py | 30 mf.with_df._cderi_to_save = file_to_save_df_ints 41 mf.with_df._cderi = file_to_save_df_ints 51 mf.with_df._cderi = int3c 79 mf.with_df._cderi_to_save = file_to_save_df_ints 84 mf.with_df._cderi = file_to_save_df_ints
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H A D | 11-get_j_io_free.py | 37 print(mf.with_df._cderi is None) 47 mf.with_df.build() 50 print(mf.with_df._cderi is None) # ._cderi will not be created
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/df/ |
H A D | df_jk.py | 69 if with_df is None: 73 with_df = df.DF(mf.mol) 75 with_df.stdout = mf.stdout 76 with_df.verbose = mf.verbose 77 with_df.auxbasis = auxbasis 82 if mf.with_df is None: 83 mf.with_df = with_df 87 mf.with_df = with_df 108 self.with_df = df 113 self.with_df.reset(mol) [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/examples/pbc/ |
H A D | 31-low_dimensional_pbc.py | 53 mf.with_df = pdf.AFTDF(cell) 57 mf.with_df = pdf.DF(cell) 58 mf.with_df.auxbasis = 'weigend' 64 mf.with_df = pdf.MDF(cell) 65 mf.with_df.auxbasis = 'weigend' 94 mf.with_df = pdf.AFTDF(cell) 135 mf.with_df = pdf.AFTDF(cell)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/ |
H A D | hf.py | 508 self.with_df = df.FFTDF(cell) 523 return self.with_df.kpts.reshape(3) 528 self.rsjk.kpts = self.with_df.kpts 549 self.with_df.reset(cell) 568 self.with_df.dump_flags(verbose) 573 self.with_df.check_sanity() 584 nuc = self.with_df.get_pp(kpt) 586 nuc = self.with_df.get_nuc(kpt) 764 return df_jk.density_fit(self, auxbasis, with_df=with_df) 768 return mdf_jk.density_fit(self, auxbasis, with_df=with_df) [all …]
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H A D | khf.py | 98 nuc = lib.asarray(mf.with_df.get_pp(kpts)) 100 nuc = lib.asarray(mf.with_df.get_nuc(kpts)) 471 self.with_df = df.FFTDF(cell) 487 return self.with_df.kpts 492 self.rsjk.kpts = self.with_df.kpts 533 self.with_df.dump_flags(verbose) 538 self.with_df.check_sanity() 540 isinstance(self.with_df, df.df.DF)): 765 return df_jk.density_fit(self, auxbasis, with_df=with_df) 769 return mdf_jk.density_fit(self, auxbasis, with_df=with_df) [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/ |
H A D | rks.py | 68 if not hybrid and isinstance(ks.with_df, multigrid.MultiGridFFTDF): 69 n, exc, vxc = multigrid.nr_rks(ks.with_df, ks.xc, dm, hermi, 101 if getattr(ks.with_df, '_j_only', False): # for GDF and MDF 102 ks.with_df._j_only = False 123 def new_df(self, auxbasis=None, with_df=None, *args, **kwargs): argument 124 mf = density_fit(self, auxbasis, with_df, *args, **kwargs) 125 mf.with_df._j_only = True 151 if isinstance(mf.with_df, multigrid.MultiGridFFTDF): 152 rho = mf.with_df.get_rho(dm, kpt)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/ |
H A D | dfccsd.py | 33 self.with_df = mf.with_df 35 self.with_df = df.DF(mf.mol) 36 self.with_df.auxbasis = df.make_auxbasis(mf.mol, mp2fit=True) 40 self.with_df.reset(mol) 129 with_df = cc.with_df 130 naux = eris.naux = with_df.get_naoaux() 139 chunks = (min(nvir_pair,int(4e8/with_df.blockdim)), min(naux,with_df.blockdim)) 148 for k, eri1 in enumerate(with_df.loop()):
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/dports/devel/R-cran-tibble/tibble/tests/testthat/_snaps/vignette-invariants/ |
H A D | invariants.md | 1496 with_df(df[[1]] <- 0) 1520 with_df(df[[3]] <- 4:1) 1594 with_df(df[[1]] <- 0) 1814 with_df(df[[NA]] <- 0) 1959 with_df(df[[1]] <- 1) 2095 with_df(df[[4]] <- 0) 2119 with_df(df[[5]] <- 0) 2376 with_df(df$n <- 0) 2426 with_df(df$"n" <- 0) 2454 with_df(df$l <- 0) [all …]
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