pyscf.rt package¶

Submodules¶

pyscf.rt.tdfields module¶

class pyscf.rt.tdfields.FIELDS(rt, prm, field_tol=1e-09)¶

Bases: pyscf.lib.misc.StreamObject

A class which manages field perturbations.

Attributes:

dip_ints: float: Dipole matrix of a molecule
pert_xyz: float: Strength of perturbation in |x,y,z| direction
dip0: float: Initial Dipole moment of a molecule in |x y z| direction
field_tol: float: Field amplitude value at which it is considered no field

applyfield(a_mat, c_am, tnow)¶

Args:

a_mat: float or complex: an MO matrix
c_am: float or complex: Transformation Matrix |AO><MO|
tnow: float: current time.

Returns:

a_mat_field: float or complex: an MO matrix with the field added
ison: bool: On whether field is on or off

expectation(rho, c_am)¶

Args:

rho: float or complex: current MO density.
c_am: float or complex: Transformation Matrix |AO><MO|

Returns:

mu: float or complex: dipole moment in |x y z| direction

impulseamp(tnow)¶

Apply impulsive wave to the system Args:

tnow: float
Current time in A.U.

Returns:

amp: float: Amplitude of field at time
ison: bool: On whether field is on or off

initializeexpectation(rho0, c_am)¶: Calculate the initial dipole moment

pyscf.rt.tdscf module¶

class pyscf.rt.tdscf.RTTDSCF(ks, prm=None, output='log.dat', auxbas='weigend')¶

Bases: pyscf.lib.misc.StreamObject

RT-TDSCF base object. Other types of propagations may inherit from this. Calling this class starts the propagation Attributes:

verbose: int
Print level. Default value equals to ks.verbose

conv_tol: float
converge threshold. Default value equals to ks.conv_tol

auxbas: str
auxilliary basis for 2c/3c eri. Default is weigend

prm: str
string object with |variable value| on each line

Saved results

output: str
name of the file with result of propagation

auxmol_set(mol, auxbas='weigend')¶

Generate 2c/3c electron integral (eri2c,eri3c) Generate ovlp matrix (S), and AO to Lowdin AO matrix transformation matrix (X)

Args:

mol: Mole class: Default is ks.mol

Kwargs:

auxbas: str: auxilliary basis for 2c/3c eri. Default is weigend

Returns:

eri3c: float: 3 center eri. shape: (AO,AO,AUX)
eri2c: float: 2 center eri. shape: (AUX,AUX)

dipole(rho, c_am)¶

Args:

c_am: float or complex: Transformation Matrix |AO><MO|
rho: complex: MO density matrix.

Returns:

dipole: float: xyz component of dipole of a molecule. [x y z]

energy(dm_lao, fmat, jmat, kmat)¶

Args:

dm_lao: complex: Density in LAO basis.
fmat: complex: Fock matrix in Lowdin AO basis
jmat: complex: Coulomb matrix in AO basis
kmat: complex: Exact Exchange in AO basis

Returns:

e_tot: float: Total Energy of a system

fockbuild(dm_lao, it=- 1)¶

Updates Fock matrix

Args:

dm_lao: float or complex: Lowdin AO density matrix.
it: int: iterator for SCF DIIS

Returns:

fmat: float or complex: Fock matrix in Lowdin AO basis
jmat: float or complex: Coulomb matrix in AO basis
kmat: float or complex: Exact Exchange in AO basis

get_j(dm)¶

Update Coulomb Matrix

Args:

dm: float or complex: AO density matrix.

Returns:

jmat: float or complex: Coulomb matrix in AO basis

get_jk(dm)¶

Update Coulomb and Exact Exchange Matrix

Args:

dm: float or complex: AO density matrix.

Returns:

jmat: float or complex: Coulomb matrix in AO basis
kmat: float or complex: Exact Exchange in AO basis

get_k(dm)¶

Update Exact Exchange Matrix

Args:

dm: float or complex: AO density matrix.

Returns:

kmat: float or complex: Exact Exchange in AO basis

get_vxc(dm)¶

Update exchange matrices and energy Args:

dm: float or complex
AO density matrix.

Returns:

vxc: float or complex: exchange-correlation matrix in AO basis
excsum: float: exchange-correlation energy
kmat: float or complex: Exact Exchange in AO basis

initfockbuild()¶

Using Roothan’s equation to build a Initial Fock matrix and Transformation Matrices

Returns:

fmat: float or complex: Fock matrix in Lowdin AO basis
c_am: float: Transformation Matrix |AO><MO|
v_lm: float: Transformation Matrix |LAO><MO|

initialcondition(prm)¶

Prepare the variables/Matrices needed for propagation The SCF is done here to make matrices that are not accessable from pyscf.scf Args:

prm: str
string object with |variable value| on each line

Returns:

fmat: float or complex: Fock matrix in Lowdin AO basis
c_am: float: Transformation Matrix |AO><MO|
v_lm: float: Transformation Matrix |LAO><MO|
rho: float or complex: Initial MO density matrix.

loginstant(rho, c_am, v_lm, fmat, jmat, kmat, tnow, it)¶

time is logged in atomic units. Args:

rho: complex
MO density matrix.

c_am: complex
Transformation Matrix |AO><MO|

v_lm: complex
Transformation Matrix |LAO><MO|

fmat: complex
Fock matrix in Lowdin AO basis

jmat: complex
Coulomb matrix in AO basis

kmat: complex
Exact Exchange in AO basis

tnow: float
Current time in propagation in A.U.

it: int
Number of iteration of propagation

Returns:

tore: str: |t, dipole(x,y,z), energy|

prop(fmat, c_am, v_lm, rho, output)¶

The main tdscf propagation loop. Args:

fmat: complex
Fock matrix in Lowdin AO basis

c_am: complex
Transformation Matrix |AO><MO|

v_lm: complex
Transformation Matrix |LAO><MO|

rho: complex
MO density matrix.

output: str
name of the file with result of propagation

Saved results:

f: file: output file with |t, dipole(x,y,z), energy|

readparams(prm)¶

Set Defaults, Read the file and fill the params dictionary

Args:

prm: str: string object with |variable value| on each line

split_rk4_step_mmut(w, v, oldrho, tnow, dt, IsOn)¶

tddftstep(fmat, c_am, v_lm, rho, rhom12, tnow)¶

Take dt step in propagation updates matrices and rho to next timestep Args:

fmat: float or complex
Fock matrix in Lowdin AO basis

c_am: float or complex
Transformation Matrix |AO><MO|

v_lm: float or complex
Transformation Matrix |LAO><MO|

rho: complex
MO density matrix.

rhom12: complex tnow: float

current time in A.U.

Returns:

n_rho: complex: MO density matrix.

n_rhom12: complex n_c_am: complex

Transformation Matrix |AO><MO|

n_v_lm: complex: Transformation Matrix |LAO><MO|
n_fmat: complex: Fock matrix in Lowdin AO basis
n_jmat: complex: Coulomb matrix in AO basis
n_kmat: complex: Exact Exchange in AO basis

pyscf.rt.tdscf.matrixpower(A, p, PrintCondition=False)¶: Raise a Hermitian Matrix to a possibly fractional power.

pyscf.rt.tdscf.transmat(M, U, inv=1)¶

pyscf.rt.tdscf.trdot(A, B)¶

pyscf.rt package¶

Submodules¶

pyscf.rt.tdfields module¶

pyscf.rt.tdscf module¶

Module contents¶