/dports/science/py-pyscf/pyscf-2.0.1/pyscf/x2c/test/ |
H A D | test_x2c.py | 88 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 D | test_x2c_grad.py | 244 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 D | test_itrf.py | 66 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 D | eph_fd.py | 84 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 D | 44-soc_ecp.py | 32 hcore = mf.get_hcore() + ecpso.reshape(hcore.shape) 33 mf.get_hcore = lambda *args: hcore
|
H A D | 41-hf_with_given_densityfit_ints.py | 36 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 D | test_x2c.py | 43 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 D | test_kgccsd.py | 393 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 D | test_eom_krccsd.py | 302 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 D | test_krccsd.py | 709 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 D | 22-k_points_mp2.py | 68 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 D | 22-k_points_ccsd.py | 68 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 D | test_mol.py | 58 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 D | test_band.py | 45 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 D | sfx2c1e.py | 78 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 D | test_ucisd.py | 91 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 D | test_gcisd.py | 48 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 D | itrf.py | 125 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 D | eph_fd.py | 77 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 D | test_gccsd.py | 150 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 D | dhf.py | 74 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 D | sfx2c1e.py | 80 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 D | kghf.py | 122 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 D | ghf.py | 74 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__.py | 119 hcore = scf.hf.get_hcore(mol) 122 hcore = mf.get_hcore()
|