pyscf.prop.freq package¶
Submodules¶
pyscf.prop.freq.rhf module¶
See also pyscf/hessian/rhf.py
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pyscf.prop.freq.rhf.Freq¶ alias of
pyscf.prop.freq.rhf.Frequency
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class
pyscf.prop.freq.rhf.Frequency(mf)¶ 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.).
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pyscf.prop.freq.rhf.kernel(hobj)¶
pyscf.prop.freq.rks module¶
See also pyscf/hessian/rks.py
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pyscf.prop.freq.rks.Freq¶ alias of
pyscf.prop.freq.rks.Frequency
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class
pyscf.prop.freq.rks.Frequency(mf)¶ 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.).
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pyscf.prop.freq.uhf module¶
See also pyscf/hessian/uhf.py
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pyscf.prop.freq.uhf.Freq¶ alias of
pyscf.prop.freq.uhf.Frequency
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class
pyscf.prop.freq.uhf.Frequency(mf)¶ 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.).
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pyscf.prop.freq.uks module¶
See also pyscf/hessian/uks.py
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pyscf.prop.freq.uks.Freq¶ alias of
pyscf.prop.freq.uks.Frequency
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class
pyscf.prop.freq.uks.Frequency(mf)¶ 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.).
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