pyscf.prop.nmr package

Submodules

pyscf.prop.nmr.dhf module

NMR shielding of Dirac Hartree-Fock

class pyscf.prop.nmr.dhf.NMR(scf_method)

Bases: pyscf.prop.nmr.rhf.NMR

magnetic shielding constants

dia(mol=None, dm0=None, gauge_orig=None, shielding_nuc=None)

Diamagnetic part of NMR shielding tensors.

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

dump_flags(verbose=None)

get_fock(dm0=None, gauge_orig=None)

First order Fock matrix wrt external magnetic field. Note the side effects of set_common_origin.

get_ovlp(mol=None, gauge_orig=None)

make_h10(dm0=None, gauge_orig=None)

First order Fock matrix wrt external magnetic field. Note the side effects of set_common_origin.

make_s10(mol=None, gauge_orig=None)

para(mol=None, mo10=None, mo_coeff=None, mo_occ=None, shielding_nuc=None)

Paramagnetic part of NMR shielding tensors.

shielding(mo1=None)

solve_mo1(mo_energy=None, mo_coeff=None, mo_occ=None, h1=None, s1=None, with_cphf=None)

Solve the first order equation

Kwargs:

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.nmr.dhf.dia(mol, dm0, gauge_orig=None, shielding_nuc=None, mb='RMB')

Note the side effects of set_common_origin

pyscf.prop.nmr.dhf.gen_vind(mf, mo_coeff, mo_occ)

Induced potential

pyscf.prop.nmr.dhf.get_fock(nmrobj, dm0=None, gauge_orig=None)

First order Fock matrix wrt external magnetic field. Note the side effects of set_common_origin.

pyscf.prop.nmr.dhf.get_ovlp(mol, gauge_orig=None, mb='RMB')

First order overlap matrix wrt external magnetic field. Note the side effects of set_common_origin.

pyscf.prop.nmr.dhf.make_h10(mol, dm0, gauge_orig=None, mb='RMB', with_gaunt=False, verbose=2)

pyscf.prop.nmr.dhf.make_h10giao(mol, dm0, with_gaunt=False, verbose=2)

pyscf.prop.nmr.dhf.make_h10rkb(mol, dm0, gauge_orig=None, with_gaunt=False, verbose=2)

Note the side effects of set_common_origin

pyscf.prop.nmr.dhf.make_h10rmb(mol, dm0, gauge_orig=None, with_gaunt=False, verbose=2)

Note the side effects of set_common_origin

pyscf.prop.nmr.dhf.make_s10(mol, gauge_orig=None, mb='RMB')

First order overlap matrix wrt external magnetic field. Note the side effects of set_common_origin.

pyscf.prop.nmr.dhf.para(mol, mo10, mo_coeff, mo_occ, shielding_nuc=None)

pyscf.prop.nmr.dhf.solve_mo1(nmrobj, mo_energy=None, mo_coeff=None, mo_occ=None, h1=None, s1=None, with_cphf=None)

Solve the first order equation

Kwargs:

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.nmr.rhf module

Non-relativistic NMR shielding tensor

class pyscf.prop.nmr.rhf.NMR(scf_method)

Bases: pyscf.lib.misc.StreamObject

dia(gauge_orig=None, shielding_nuc=None, dm0=None)

Diamagnetic part of NMR shielding tensors.

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

dump_flags(verbose=None)

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)

kernel(mo1=None)

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(mo10=None, mo_coeff=None, mo_occ=None, shielding_nuc=None)

Paramagnetic part of NMR shielding tensors.

shielding(mo1=None)

solve_mo1(mo_energy=None, mo_coeff=None, mo_occ=None, h1=None, s1=None, with_cphf=None)

Solve the first order equation

Kwargs:

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.nmr.rhf.dia(nmrobj, gauge_orig=None, shielding_nuc=None, dm0=None)

Diamagnetic part of NMR shielding tensors.

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

pyscf.prop.nmr.rhf.gen_vind(mf, mo_coeff, mo_occ)

Induced potential

pyscf.prop.nmr.rhf.get_fock(nmrobj, dm0=None, gauge_orig=None)

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

pyscf.prop.nmr.rhf.get_jk(mol, dm0)

pyscf.prop.nmr.rhf.get_ovlp(mol, gauge_orig=None)

First order overlap matrix wrt external magnetic field.

pyscf.prop.nmr.rhf.make_h10(mol, dm0, gauge_orig=None, verbose=2)

Imaginary part of first order Fock operator

Note the side effects of set_common_origin

pyscf.prop.nmr.rhf.make_h10giao(mol, dm0)

pyscf.prop.nmr.rhf.make_s10(mol, gauge_orig=None)

First order overlap matrix wrt external magnetic field.

pyscf.prop.nmr.rhf.para(nmrobj, mo10=None, mo_coeff=None, mo_occ=None, shielding_nuc=None)

Paramagnetic part of NMR shielding tensors.

pyscf.prop.nmr.rhf.solve_mo1(nmrobj, mo_energy=None, mo_coeff=None, mo_occ=None, h1=None, s1=None, with_cphf=None)

Solve the first order equation

Kwargs:

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.nmr.rks module

class pyscf.prop.nmr.rks.NMR(scf_method)

Bases: pyscf.prop.nmr.rhf.NMR

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)

Solve the first order equation

Kwargs:

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.nmr.rks.get_fock(nmrobj, dm0=None, gauge_orig=None)

First order Fock matrix wrt external magnetic field

pyscf.prop.nmr.rks.get_vxc_giao(ni, mol, grids, xc_code, dms, max_memory=2000, verbose=None)

pyscf.prop.nmr.rks.solve_mo1(nmrobj, mo_energy=None, mo_coeff=None, mo_occ=None, h1=None, s1=None, with_cphf=None)

pyscf.prop.nmr.uhf module

Non-relativistic NMR shielding tensor

class pyscf.prop.nmr.uhf.NMR(scf_method)

Bases: pyscf.prop.nmr.rhf.NMR

dia(gauge_orig=None, shielding_nuc=None, dm0=None)

Diamagnetic part of NMR shielding tensors.

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(mo10=None, mo_coeff=None, mo_occ=None, shielding_nuc=None)

Paramagnetic part of NMR shielding tensors.

shielding(mo1=None)

solve_mo1(mo_energy=None, mo_coeff=None, mo_occ=None, h1=None, s1=None, with_cphf=None)

Solve the first order equation

Kwargs:

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.nmr.uhf.dia(nmrobj, gauge_orig=None, shielding_nuc=None, dm0=None)

pyscf.prop.nmr.uhf.gen_vind(mf, mo_coeff, mo_occ)

Induced potential

pyscf.prop.nmr.uhf.get_fock(nmrobj, dm0=None, gauge_orig=None)

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

pyscf.prop.nmr.uhf.make_h10(mol, dm0, gauge_orig=None, verbose=2)

pyscf.prop.nmr.uhf.make_h10giao(mol, dm0)

pyscf.prop.nmr.uhf.para(nmrobj, mo10=None, mo_coeff=None, mo_occ=None, shielding_nuc=None)

pyscf.prop.nmr.uhf.solve_mo1(nmrobj, mo_energy=None, mo_coeff=None, mo_occ=None, h1=None, s1=None, with_cphf=None)

Solve the first order equation

Kwargs:

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.nmr.uks module

class pyscf.prop.nmr.uks.NMR(scf_method)

Bases: pyscf.prop.nmr.uhf.NMR

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)

Solve the first order equation

Kwargs:

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.nmr.uks.get_fock(nmrobj, dm0=None, gauge_orig=None)

First order Fock matrix wrt external magnetic field

pyscf.prop.nmr.uks.get_vxc_giao(ni, mol, grids, xc_code, dms, max_memory=2000, verbose=None)

pyscf.prop.nmr.uks.solve_mo1(nmrobj, mo_energy=None, mo_coeff=None, mo_occ=None, h1=None, s1=None, with_cphf=None)

Module contents