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/dports/devel/R-cran-tibble/tibble/vignettes/wip/
H A Dsubassign.Rmd120 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)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/df/test/
H A Dtest_df_ao2mo.py42 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
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H A Dtest_mdf_ao2mo.py45 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)
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H A Dtest_aft_ao2mo.py40 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)
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H A Dtest_band.py37 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
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/dports/devel/R-cran-tibble/tibble/inst/doc/
H A Dinvariants.R336 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, ])
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H A Dinvariants.Rmd419 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$l <- 0)
605 with_df(df[1] <- 0)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/
H A Ddf.py60 if with_df is None:
63 with_df = casscf._scf.with_df
73 casscf.with_df = with_df
77 casscf.with_df = with_df
84 self.with_df = with_df
104 if self.with_df:
127 if self.with_df:
135 if self.with_df:
192 if with_df is None:
195 with_df = casscf._scf.with_df
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/sgx/
H A Dsgx.py67 if with_df is None:
68 with_df = SGX(mf.mol)
77 if mf.with_df is None:
82 mf.with_df = with_df
90 self.with_df = df
102 self.with_df.build(level=self.with_df.grids_level_f)
104 self.with_df.build(level=self.with_df.grids_level_i)
117 with_df = self.with_df
118 if not with_df:
124 with_df.build(level=with_df.grids_level_f)
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/dports/devel/R-cran-tibble/tibble/vignettes/
H A Dinvariants.Rmd419 with_df(df[[1]] <- 0)
426 with_df(df[[1]] <- 0)
437 with_df(df[[NA]] <- 0)
452 with_df(df[[1]] <- 1)
463 with_df(df[[4]] <- 0)
464 with_df(df[[5]] <- 0)
499 with_df(df$n <- 0)
504 with_df(df$"n" <- 0)
510 with_df(df$l <- 0)
605 with_df(df[1] <- 0)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/df/
H A Dmdf_jk.py49 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'
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mp/
H A Ddfmp2.py45 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'
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/agf2/
H A Ddfragf2.py67 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
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H A Ddfuagf2.py70 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()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/mp/
H A Dmp2.py54 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)
/dports/science/py-pyscf/pyscf-2.0.1/examples/df/
H A D01-auxbasis.py23 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)
H A D40-precompute_df_integrals.py30 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
H A D11-get_j_io_free.py37 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
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/df/
H A Ddf_jk.py69 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)
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/dports/science/py-pyscf/pyscf-2.0.1/examples/pbc/
H A D31-low_dimensional_pbc.py53 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)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/
H A Dhf.py508 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)
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H A Dkhf.py98 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)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/
H A Drks.py68 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)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/
H A Ddfccsd.py33 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()):
/dports/devel/R-cran-tibble/tibble/tests/testthat/_snaps/vignette-invariants/
H A Dinvariants.md1496 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)
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