pyscf.prop.ssc package

Submodules

pyscf.prop.ssc.dhf module

4-component Dirac-Hartree-Fock spin-spin coupling (SSC) constants

pyscf.prop.ssc.dhf.SSC

alias of pyscf.prop.ssc.dhf.SpinSpinCoupling

class pyscf.prop.ssc.dhf.SpinSpinCoupling(scf_method)[source]

Bases: pyscf.prop.ssc.rhf.SpinSpinCoupling

dump_flags(verbose=None)[source]
kernel(mo1=None)[source]

Kernel function is the main driver of a method. Every method should define the kernel function as the entry of the calculation. Note the return value of kernel function is not strictly defined. It can be anything related to the method (such as the energy, the wave-function, the DFT mesh grids etc.).

make_dia(mol, dm0, nuc_pair=None, mb='RMB')

orbital diamagnetic term

make_para(mol, mo1, mo_coeff, mo_occ, nuc_pair=None)
solve_mo1(mo_energy=None, mo_coeff=None, mo_occ=None, h1=None, s1=None, with_cphf=None)
pyscf.prop.ssc.dhf.gen_vind(mf, mo_coeff, mo_occ)[source]
pyscf.prop.ssc.dhf.make_dia(sscobj, mol, dm0, nuc_pair=None, mb='RMB')[source]

orbital diamagnetic term

pyscf.prop.ssc.dhf.make_h1(mol, mo_coeff, mo_occ, atmlst)[source]
pyscf.prop.ssc.dhf.make_para(sscobj, mol, mo1, mo_coeff, mo_occ, nuc_pair=None)[source]
pyscf.prop.ssc.dhf.sa01sa01_integral(mol, orig1, orig2)[source]

vec{r}_A/r_A^3 times sigma vec{r}_B/r_B^3 times sigma

pyscf.prop.ssc.dhf.solve_mo1(sscobj, mo_energy=None, mo_coeff=None, mo_occ=None, h1=None, s1=None, with_cphf=None)[source]

pyscf.prop.ssc.rhf module

Non-relativistic RHF spin-spin coupling (SSC) constants

Ref. Chem. Rev. 99, 293 (1999); DOI:10.1021/cr960017t JCP 113, 3530 (2000); DOI:10.1063/1.1286806 JCP 113, 9402 (2000); DOI:10.1063/1.1321296

pyscf.prop.ssc.rhf.SSC

alias of pyscf.prop.ssc.rhf.SpinSpinCoupling

class pyscf.prop.ssc.rhf.SpinSpinCoupling(scf_method)[source]

Bases: pyscf.lib.misc.StreamObject

dia(mol, dm0, nuc_pair=None)

orbital diamagnetic term

dump_flags(verbose=None)[source]
kernel(mo1=None)[source]

Kernel function is the main driver of a method. Every method should define the kernel function as the entry of the calculation. Note the return value of kernel function is not strictly defined. It can be anything related to the method (such as the energy, the wave-function, the DFT mesh grids etc.).

make_dso(mol, dm0, nuc_pair=None)

orbital diamagnetic term

make_fc(nuc_pair=None)

Only Fermi-contact

make_fcsd(nuc_pair=None)

FC + SD contributions to 2nd order energy

make_pso(mol, mo1, mo_coeff, mo_occ, nuc_pair=None)
para(mol=None, mo10=None, mo_coeff=None, mo_occ=None, nuc_pair=None)[source]
solve_mo1(mo_energy=None, mo_coeff=None, mo_occ=None, h1=None, s1=None, with_cphf=None)
pyscf.prop.ssc.rhf.dso_integral(mol, orig1, orig2)[source]

Integral of vec{r}vec{r}/(|r-orig1|^3 |r-orig2|^3) Ref. JCP, 73, 5718

pyscf.prop.ssc.rhf.gen_vind(mf, mo_coeff, mo_occ)[source]

Induced potential associated with h1_PSO

pyscf.prop.ssc.rhf.make_dso(sscobj, mol, dm0, nuc_pair=None)[source]

orbital diamagnetic term

pyscf.prop.ssc.rhf.make_fc(sscobj, nuc_pair=None)[source]

Only Fermi-contact

pyscf.prop.ssc.rhf.make_fcsd(sscobj, nuc_pair=None)[source]

FC + SD contributions to 2nd order energy

pyscf.prop.ssc.rhf.make_h1_fc(mol, mo_coeff, mo_occ, atmlst)[source]
pyscf.prop.ssc.rhf.make_h1_fcsd(mol, mo_coeff, mo_occ, atmlst)[source]

MO integrals for FC + SD

pyscf.prop.ssc.rhf.make_h1_pso(mol, mo_coeff, mo_occ, atmlst)[source]
pyscf.prop.ssc.rhf.make_pso(sscobj, mol, mo1, mo_coeff, mo_occ, nuc_pair=None)[source]
pyscf.prop.ssc.rhf.solve_mo1(sscobj, mo_energy=None, mo_coeff=None, mo_occ=None, h1=None, s1=None, with_cphf=None)[source]
pyscf.prop.ssc.rhf.solve_mo1_fc(sscobj, h1)[source]

pyscf.prop.ssc.rks module

Non-relativistic RKS spin-spin coupling (SSC) constants

pyscf.prop.ssc.uhf module

Non-relativistic UHF spin-spin coupling (SSC) constants

pyscf.prop.ssc.uhf.SSC

alias of pyscf.prop.ssc.uhf.SpinSpinCoupling

class pyscf.prop.ssc.uhf.SpinSpinCoupling(scf_method)[source]

Bases: pyscf.prop.ssc.rhf.SpinSpinCoupling

dia(mol, dm0, nuc_pair=None)

orbital diamagnetic term

kernel(mo1=None)[source]

Kernel function is the main driver of a method. Every method should define the kernel function as the entry of the calculation. Note the return value of kernel function is not strictly defined. It can be anything related to the method (such as the energy, the wave-function, the DFT mesh grids etc.).

make_dso(mol, dm0, nuc_pair=None)

orbital diamagnetic term

make_fc(nuc_pair=None)

Only Fermi-contact

make_fcsd(nuc_pair=None)

FC + SD contributions to 2nd order energy

make_pso(mol, mo1, mo_coeff, mo_occ, nuc_pair=None)
para(mol=None, mo10=None, mo_coeff=None, mo_occ=None, nuc_pair=None)[source]
solve_mo1(mo_energy=None, mo_coeff=None, mo_occ=None, h1=None, s1=None, with_cphf=None)
pyscf.prop.ssc.uhf.gen_vind(mf, mo_coeff, mo_occ)[source]

Induced potential associated with h1_PSO

pyscf.prop.ssc.uhf.make_dso(sscobj, mol, dm0, nuc_pair=None)[source]

orbital diamagnetic term

pyscf.prop.ssc.uhf.make_fc(sscobj, nuc_pair=None)[source]

Only Fermi-contact

pyscf.prop.ssc.uhf.make_fcsd(sscobj, nuc_pair=None)[source]

FC + SD contributions to 2nd order energy

pyscf.prop.ssc.uhf.make_h1_fc(mol, mo_coeff, mo_occ, atmlst)[source]
pyscf.prop.ssc.uhf.make_h1_fcsd(mol, mo_coeff, mo_occ, atmlst)[source]

FC + SD

pyscf.prop.ssc.uhf.make_h1_pso(mol, mo_coeff, mo_occ, atmlst)[source]
pyscf.prop.ssc.uhf.make_pso(sscobj, mol, mo1, mo_coeff, mo_occ, nuc_pair=None)[source]
pyscf.prop.ssc.uhf.solve_mo1(sscobj, mo_energy=None, mo_coeff=None, mo_occ=None, h1=None, s1=None, with_cphf=None)[source]
pyscf.prop.ssc.uhf.solve_mo1_fc(sscobj, h1)[source]

pyscf.prop.ssc.uks module

Non-relativistic UKS spin-spin coupling (SSC) constants (In testing)

pyscf.prop.ssc.uks.SSC

alias of pyscf.prop.ssc.uks.SpinSpinCoupling

class pyscf.prop.ssc.uks.SpinSpinCoupling(scf_method)[source]

Bases: pyscf.prop.ssc.uhf.SpinSpinCoupling

dump_flags(verbose=None)[source]
kernel(mo1=None)[source]

Kernel function is the main driver of a method. Every method should define the kernel function as the entry of the calculation. Note the return value of kernel function is not strictly defined. It can be anything related to the method (such as the energy, the wave-function, the DFT mesh grids etc.).

Module contents