pyscf.prop.magnetizability package

Submodules

pyscf.prop.magnetizability.rhf module

Non-relativistic magnetizability tensor for RHF (In testing)

Refs: [1] R. Cammi, J. Chem. Phys., 109, 3185 (1998) [2] Todd A. Keith, Chem. Phys., 213, 123 (1996) [3] S. Sauer et al., Mol. Phys., 76, 445 (1991)

class pyscf.prop.magnetizability.rhf.Magnetizability(mf)[source]

Bases: pyscf.lib.misc.StreamObject

dia(gauge_orig=None)

Diamagnetic term of magnetizability.

See also J. Olsen et al., Theor. Chem. Acc., 90, 421 (1995)

dump_flags(verbose=None)[source]
get_fock(dm0=None, gauge_orig=None)

First order partial derivatives of Fock matrix wrt external magnetic field. frac{partial F}{partial B}

get_ovlp(mol=None, gauge_orig=None)[source]
kernel()[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.).

para(gauge_orig=None, h1=None, s1=None, with_cphf=None)

Paramagnetic susceptibility tensor

Kwargs:
h1: (3,nmo,nocc) array

First order Fock matrix in MO basis.

s1: (3,nmo,nocc) array

First order overlap matrix in MO basis.

with_cphfboolean or function(dm_mo) => v1_mo

If a boolean value is given, the value determines whether CPHF equation will be solved or not. The induced potential will be generated by the function gen_vind. If a function is given, CPHF equation will be solved, and the given function is used to compute induced potential

pyscf.prop.magnetizability.rhf.dia(magobj, gauge_orig=None)[source]

Diamagnetic term of magnetizability.

See also J. Olsen et al., Theor. Chem. Acc., 90, 421 (1995)

pyscf.prop.magnetizability.rhf.para(magobj, gauge_orig=None, h1=None, s1=None, with_cphf=None)[source]

Paramagnetic susceptibility tensor

Kwargs:
h1: (3,nmo,nocc) array

First order Fock matrix in MO basis.

s1: (3,nmo,nocc) array

First order overlap matrix in MO basis.

with_cphfboolean or function(dm_mo) => v1_mo

If a boolean value is given, the value determines whether CPHF equation will be solved or not. The induced potential will be generated by the function gen_vind. If a function is given, CPHF equation will be solved, and the given function is used to compute induced potential

pyscf.prop.magnetizability.rks module

Non-relativistic magnetizability tensor for DFT

Refs: [1] R. Cammi, J. Chem. Phys., 109, 3185 (1998) [2] Todd A. Keith, Chem. Phys., 213, 123 (1996)

class pyscf.prop.magnetizability.rks.Magnetizability(mf)[source]

Bases: pyscf.prop.magnetizability.rhf.Magnetizability

dia(gauge_orig=None)

Diamagnetic term of magnetizability.

See also J. Olsen et al., Theor. Chem. Acc., 90, 421 (1995)

get_fock(dm0=None, gauge_orig=None)

First order Fock matrix wrt external magnetic field

solve_mo1(mo_energy=None, mo_coeff=None, mo_occ=None, h1=None, s1=None, with_cphf=None)
pyscf.prop.magnetizability.rks.dia(magobj, gauge_orig=None)[source]

pyscf.prop.magnetizability.uhf module

Non-relativistic magnetizability tensor for UHF (In testing)

Refs: [1] R. Cammi, J. Chem. Phys., 109, 3185 (1998) [2] Todd A. Keith, Chem. Phys., 213, 123 (1996)

class pyscf.prop.magnetizability.uhf.Magnetizability(mf)[source]

Bases: pyscf.prop.magnetizability.rhf.Magnetizability

dia(gauge_orig=None)

Diamagnetic term of magnetizability.

See also J. Olsen et al., Theor. Chem. Acc., 90, 421 (1995)

get_fock(dm0=None, gauge_orig=None)

First order partial derivatives of Fock matrix wrt external magnetic field. frac{partial F}{partial B}

para(gauge_orig=None, h1=None, s1=None, with_cphf=None)

Paramagnetic susceptibility tensor

Kwargs:
h1: A list of arrays. Shapes are [(3,nmo_a,nocc_a), (3,nmo_b,nocc_b)]

First order Fock matrices in MO basis.

s1: A list of arrays. Shapes are [(3,nmo_a,nocc_a), (3,nmo_b,nocc_b)]

First order overlap matrices in MO basis.

with_cphfboolean or function(dm_mo) => v1_mo

If a boolean value is given, the value determines whether CPHF equation will be solved or not. The induced potential will be generated by the function gen_vind. If a function is given, CPHF equation will be solved, and the given function is used to compute induced potential

pyscf.prop.magnetizability.uhf.dia(magobj, gauge_orig=None)[source]
pyscf.prop.magnetizability.uhf.para(magobj, gauge_orig=None, h1=None, s1=None, with_cphf=None)[source]

Paramagnetic susceptibility tensor

Kwargs:
h1: A list of arrays. Shapes are [(3,nmo_a,nocc_a), (3,nmo_b,nocc_b)]

First order Fock matrices in MO basis.

s1: A list of arrays. Shapes are [(3,nmo_a,nocc_a), (3,nmo_b,nocc_b)]

First order overlap matrices in MO basis.

with_cphfboolean or function(dm_mo) => v1_mo

If a boolean value is given, the value determines whether CPHF equation will be solved or not. The induced potential will be generated by the function gen_vind. If a function is given, CPHF equation will be solved, and the given function is used to compute induced potential

pyscf.prop.magnetizability.uks module

Non-relativistic magnetizability tensor for UKS (In testing)

Refs: [1] R. Cammi, J. Chem. Phys., 109, 3185 (1998) [2] Todd A. Keith, Chem. Phys., 213, 123 (1996)

class pyscf.prop.magnetizability.uks.Magnetizability(mf)[source]

Bases: pyscf.prop.magnetizability.uhf.Magnetizability

dia(gauge_orig=None)

Diamagnetic term of magnetizability.

See also J. Olsen et al., Theor. Chem. Acc., 90, 421 (1995)

get_fock(dm0=None, gauge_orig=None)

First order Fock matrix wrt external magnetic field

solve_mo1(mo_energy=None, mo_coeff=None, mo_occ=None, h1=None, s1=None, with_cphf=None)
pyscf.prop.magnetizability.uks.dia(magobj, gauge_orig=None)[source]

Module contents