pyscf.prop.freq package

Submodules

pyscf.prop.freq.rhf module

See also pyscf/hessian/rhf.py

pyscf.prop.freq.rhf.Freq

alias of pyscf.prop.freq.rhf.Frequency

class pyscf.prop.freq.rhf.Frequency(mf)[source]

Bases: pyscf.hessian.rhf.Hessian

kernel()

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.).

pyscf.prop.freq.rhf.kernel(hobj)[source]

pyscf.prop.freq.rks module

See also pyscf/hessian/rks.py

pyscf.prop.freq.rks.Freq

alias of pyscf.prop.freq.rks.Frequency

class pyscf.prop.freq.rks.Frequency(mf)[source]

Bases: pyscf.hessian.rks.Hessian

kernel()

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.).

pyscf.prop.freq.uhf module

See also pyscf/hessian/uhf.py

pyscf.prop.freq.uhf.Freq

alias of pyscf.prop.freq.uhf.Frequency

class pyscf.prop.freq.uhf.Frequency(mf)[source]

Bases: pyscf.hessian.uhf.Hessian

kernel()

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.).

pyscf.prop.freq.uks module

See also pyscf/hessian/uks.py

pyscf.prop.freq.uks.Freq

alias of pyscf.prop.freq.uks.Frequency

class pyscf.prop.freq.uks.Frequency(mf)[source]

Bases: pyscf.hessian.uks.Hessian

kernel()

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