Correlation Functions
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Correlation
Type = None, Jastrow, Sun, or SMBH
See [correlation functions page] <---needs to be created.
Symmetry
An alternative to the symmetry group tag within Correlation is the Symmetry label within the individual atom tags
Groups= number of different species (generally atoms/nuclei)
- A list of integers designating the different environments of atoms must be the text contained within this tag.
The following tags must correspond to the Correlation Type
Jastrow
Jastrow for the electron-electron Jastrow functions
Order= Polynomial order of the expansion.
IgnoreSpin= True/False use same Jastrow function parameters for alpha and beta spin?
EnforceCusp= True/False electron-electron cusp condition determine certain Jastrow parameters?
rij_Cutoff= distance cutoff of for evaluation of electron-electron term. (Default value if cutoff not specified 100 a.u.)
- The list of e-e Jastrow parameters goes in the following order:
- a's(parallel_spin) b's(parallel_spin) a's(antiparallel_spin) b's(antiparallel_spin)
- where for example a's(parallel) represents all the a parameters in increasing exponent order value for parallel spin electrons
Jastrow_eN for the electron-nucleus Jastrow functions
Order= Polynomial order of the expansion.
IgnoreSpin= use same Jastrow function parameters for alpha and beta spin? True is the only valid option at this time
EnforceCusp= True/False electron-nuclear cusp condition determine certain Jastrow parameters?
riN_Cutoff= distance cutoff of for evaluation of electron-nuclear term. (Default value if cutoff not specified 100 a.u.)
- The list of e-n Jastrow parameters goes in a similar ordering to that of the e-e Jastrow parameter list:
- a(atom=1, order=1), a(atom=1,order=2), ..., a(atom=1,order=n), a(atom=2, order=1),..., b(atom=1, order=1), ..., b(atom 2, order=1), ...
Sun
Sun for the electron-electron Sun functions
IgnoreSpin= True/False use same Jastrow function parameters for alpha and beta spin?
EnforceCusp= True/False electron-electron cusp condition determine certain Sun parameters?
rij_Cutoff= distance cutoff of for evaluation of electron-electron term. (Default value if cutoff not specified 100 a.u.)
- The list of e-e Sun parameters goes in the following order (similar ordering to Jastrow with order=1):
- a(parallel_spin) b(parallel_spin) a(antiparallel_spin) b(antiparallel_spin)
Sun_eN for the electron-nucleus Sun functions
EnforceCusp= True/False electron-nuclear cusp condition determine certain Sun parameters?
riN_Cutoff= distance cutoff of for evaluation of electron-nuclear term. (Default value if cutoff not specified 100 a.u.)
- The list of e-n Sun parameters goes in the following order (similar ordering to Jastrow with order=1):
- a(atom 1) a(atom 2) ... a(atom n) b(atom 1) b(atom 2) ... b(atom n)
SMBH
SMBH for the electron-electron SMBH functions
Generate= no triplets should be input if True
Check= Canonical level support. All triplets for the level are required input otherwise free form level entry is default (False).
Level=
IgnoreSpin=
EnforceCusp= Not yet implemented. False is the only valid option at this time
rij_Cutoff=
riN_Cutoff=
Kernel
Type= Jastrow, (Exponential not implemented in current version of Zori)
ee_Chi=
eN_Chi=
ee_Opt_Chi=
eN_Opt_Chi=
Triplet
Type= like and unlike
n= exponent
l= exponent
m= exponent
Group= this corresponds to the atom "symmetry" label
Value= numerical value of ?
Optimize= True or False
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