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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/x2c/test/
H A Dtest_x2c.py88 href = myx2c.with_x2c.get_hcore()
94 href = myx2c.with_x2c.get_hcore()
100 href = myx2c.with_x2c.get_hcore()
116 href = myx2c.with_x2c.get_hcore()
122 href = myx2c.with_x2c.get_hcore()
128 href = myx2c.with_x2c.get_hcore()
184 h1 = myx2c.with_x2c.get_hcore()
190 h1 = with_x2c.get_hcore()
H A Dtest_x2c_grad.py244 fh_ref = (x2c_1.get_hcore() - x2c_2.get_hcore()) / 0.0002 * lib.param.BOHR
251 fh_ref = (x2c_1.get_hcore() - x2c_2.get_hcore()) / 0.0002 * lib.param.BOHR
261 fh_ref = (x2c_1.get_hcore() - x2c_2.get_hcore()) / 0.0002 * lib.param.BOHR
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/qmmm/test/
H A Dtest_itrf.py66 ref = hfg.get_hcore()
68 v = hfg.get_hcore()
82 h = mf.get_hcore()
85 h = mf.nuc_grad_method().get_hcore()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/eph/
H A Deph_fd.py84 v1e = mygrad.get_hcore() - np.asarray(mf.cell.pbc_intor("int1e_ipkin", kpts=mf.kpts))
96 vfull1 = mf1.get_veff() + mf1.get_hcore() \
98 vfull2 = mf2.get_veff() + mf2.get_hcore() \
101 vfull1 = mf1.get_veff() + mf1.get_hcore()[None] \
103 vfull2 = mf2.get_veff() + mf2.get_hcore()[None] \
/dports/science/py-pyscf/pyscf-2.0.1/examples/scf/
H A D44-soc_ecp.py32 hcore = mf.get_hcore() + ecpso.reshape(hcore.shape)
33 mf.get_hcore = lambda *args: hcore
H A D41-hf_with_given_densityfit_ints.py36 mf.get_hcore = lambda *args: (mol.intor('cint1e_kin_sph') +
52 mf.get_hcore = lambda *args: (mol.intor('cint1e_kin_sph') +
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/x2c/test/
H A Dtest_x2c.py43 h1 = mf.get_hcore()
46 h1 = mf.get_hcore(kpt=kpts[1])
55 h1 = mf.get_hcore()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/cc/test/
H A Dtest_kgccsd.py393 mat_hcore = kmf.get_hcore().round(4)
395 kmf.get_hcore = lambda *x: mat_hcore
432 mat_hcore = kmf.get_hcore().round(4)
434 kmf.get_hcore = lambda *x: mat_hcore
483 mat_hcore = kmf.get_hcore().round(4)
485 kmf.get_hcore = lambda *x: mat_hcore
529 mat_hcore = kmf.get_hcore().round(4)
531 kmf.get_hcore = lambda *x: mat_hcore
577 mat_hcore = kmf.get_hcore().round(4)
579 kmf.get_hcore = lambda *x: mat_hcore
H A Dtest_eom_krccsd.py302 mat_hcore = kmf.get_hcore().round(4)
304 kmf.get_hcore = lambda *x: mat_hcore
324 mat_hcore = kmf.get_hcore().round(4)
326 kmf.get_hcore = lambda *x: mat_hcore
347 mat_hcore = kmf.get_hcore().round(4)
349 kmf.get_hcore = lambda *x: mat_hcore
367 mat_hcore = gkmf.get_hcore().round(4)
369 gkmf.get_hcore = lambda *x: mat_hcore
391 mat_hcore = kmf.get_hcore().round(4)
393 kmf.get_hcore = lambda *x: mat_hcore
[all …]
H A Dtest_krccsd.py709 mat_hcore = kmf.get_hcore().round(4)
711 kmf.get_hcore = lambda *x: mat_hcore
743 mat_hcore = kmf.get_hcore().round(4)
745 kmf.get_hcore = lambda *x: mat_hcore
775 mat_hcore = kmf.get_hcore().round(4)
777 kmf.get_hcore = lambda *x: mat_hcore
816 mat_hcore = kmf.get_hcore().round(4)
818 kmf.get_hcore = lambda *x: mat_hcore
859 mat_hcore = kmf.get_hcore().round(4)
861 kmf.get_hcore = lambda *x: mat_hcore
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/examples/pbc/
H A D22-k_points_mp2.py68 h1 = reduce(numpy.dot, (mf.mo_coeff.conj().T, mf.get_hcore(), mf.mo_coeff))
82 hcore = mf.get_hcore()
105 h1 = reduce(numpy.dot, (mf.mo_coeff.conj().T, mf.get_hcore(), mf.mo_coeff))
H A D22-k_points_ccsd.py68 h1 = reduce(numpy.dot, (mf.mo_coeff.conj().T, mf.get_hcore(), mf.mo_coeff))
82 hcore = mf.get_hcore()
105 h1 = reduce(numpy.dot, (mf.mo_coeff.conj().T, mf.get_hcore(), mf.mo_coeff))
/dports/science/qmcpack/qmcpack-3.11.0/utils/afqmctools/afqmctools/hamiltonian/tests/
H A Dtest_mol.py58 hcore = mf.get_hcore()
76 scf_data = {'mo_coeff': C, 'mol': atom, 'hcore': mf.get_hcore(),
85 scf_data = {'mo_coeff': C, 'mol': atom, 'hcore': mf.get_hcore(),
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/test/
H A Dtest_band.py45 fock = mf.get_hcore(kpt=kpt) + mf.get_veff(kpts_band=kpt)
58 h1 = kmf.get_hcore(kpts=kpts_band)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/x2c/
H A Dsfx2c1e.py78 def get_hcore(self, mol=None): member in sfx2c1e.SFX2C1E_SCF
80 hcore = self.with_x2c.get_hcore(mol)
85 return mf_class.get_hcore(self, mol)
156 def get_hcore(self, mol=None): member in SpinFreeX2C
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/ci/test/
H A Dtest_ucisd.py91 h1a = reduce(numpy.dot, (mf.mo_coeff[0].T, mf.get_hcore(), mf.mo_coeff[0]))
92 h1b = reduce(numpy.dot, (mf.mo_coeff[1].T, mf.get_hcore(), mf.mo_coeff[1]))
150 h1a = reduce(numpy.dot, (mf.mo_coeff[0].T, mf.get_hcore(), mf.mo_coeff[0]))
151 h1b = reduce(numpy.dot, (mf.mo_coeff[1].T, mf.get_hcore(), mf.mo_coeff[1]))
207 h1a = reduce(numpy.dot, (mf.mo_coeff[0].T, mf.get_hcore(), mf.mo_coeff[0]))
208 h1b = reduce(numpy.dot, (mf.mo_coeff[1].T, mf.get_hcore(), mf.mo_coeff[1]))
H A Dtest_gcisd.py48 mf.get_hcore = lambda *args: h1
51 mf1.get_hcore = lambda *args: scipy.linalg.block_diag(h1, h1)
163 h1a = reduce(numpy.dot, (mf.mo_coeff[0].T, mf.get_hcore(), mf.mo_coeff[0]))
164 h1b = reduce(numpy.dot, (mf.mo_coeff[1].T, mf.get_hcore(), mf.mo_coeff[1]))
221 h1a = reduce(numpy.dot, (mf.mo_coeff[0].T, mf.get_hcore(), mf.mo_coeff[0]))
222 h1b = reduce(numpy.dot, (mf.mo_coeff[1].T, mf.get_hcore(), mf.mo_coeff[1]))
270 h1e = reduce(numpy.dot, (mo.T, mf.get_hcore(), mo))
292 mf.get_hcore = lambda *args: hcore
350 mf.get_hcore = lambda *args: hcore
409 hcore = scf.RHF(mol).get_hcore()
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/qmmm/
H A Ditrf.py125 def get_hcore(self, mol=None): member in qmmm_for_scf.QMMM
128 h1e = method_class.get_hcore(self, mol)
259 def get_hcore(self, mol=None): member in qmmm_grad_for_scf.QMMM
265 g_qm = grad_class.get_hcore(self, mol)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/eph/
H A Deph_fd.py77 ve = mygrad.get_veff() + mygrad.get_hcore() + mf.mol.intor("int1e_ipkin")
83 … vfull1 = mf1.get_veff() + mf1.get_hcore() - mf1.mol.intor_symmetric('int1e_kin') # <u+|V+|v+>
84 … vfull2 = mf2.get_veff() + mf2.get_hcore() - mf2.mol.intor_symmetric('int1e_kin') # <u-|V-|v->
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/test/
H A Dtest_gccsd.py150 mf.get_hcore = lambda *args: (reduce(numpy.dot, (cinv.T*mf.mo_energy, cinv)) - vhf)
189 mf.get_hcore = lambda *args: hcore
226 hcoreX = myhf.get_hcore()
231 myhf.get_hcore = lambda *args: hcoreX
241 hcore = reduce(numpy.dot, (C_ao_mo.conj().T, myhf.get_hcore(), C_ao_mo))
284 mf.get_hcore = lambda *args: hcore
344 hcore = scf.RHF(mol).get_hcore()
419 hcore = scf.RHF(mol).get_hcore()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/
H A Ddhf.py74 def get_hcore(mol): function
131 def get_hcore(self, mol=None): member in GradientsMixin
133 return get_hcore(mol)
137 h1 = self.get_hcore(mol)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/x2c/
H A Dsfx2c1e.py80 def get_hcore(self, cell=None, kpts=None, kpt=None):
91 hcore = self.with_x2c.get_hcore(cell, kpts)
99 return mf_class.get_hcore(self, cell, kpts)
117 def get_hcore(self, cell=None, kpts=None):
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/
H A Dkghf.py122 def get_hcore(self, cell=None, kpts=None): member in KGHF
123 hcore = khf.KSCF.get_hcore(self, cell, kpts)
154 fock = self.get_hcore(self.cell, self.kpts) + self.get_veff(self.cell, dm1)
H A Dghf.py74 def get_hcore(self, cell=None, kpt=None): member in GHF
75 hcore = pbchf.SCF.get_hcore(self, cell, kpt)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/
H A D__init__.py119 hcore = scf.hf.get_hcore(mol)
122 hcore = mf.get_hcore()

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