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Jastrow
Information related to the Jastrow factor in trans-correlated calculations.
The main keywords are:
j2e_type
j1e_type
env_type
j2e_type Options
-
none: No 2e-Jastrow is used.
-
Mu: 2e-Jastrow inspired by Range Separated Density Functional Theory. It has the following shape:
env_type Options
The 2-electron Jastrow is multiplied by an envelope v
:
-
if
env_type
is none: No envelope is used. -
if
env_type
is Prod_Gauss: -
if
env_type
is Sum_Gauss:
Here, A
designates the nuclei, and the coefficients and exponents are defined in the tables env_coef
and env_expo
respectively.
j1e_type Options
The 1-electron Jastrow used is:
-
if
j1e_type
is none: No one-electron Jastrow is used. -
if
j1e_type
is Gauss: We use
are defined by the tables j1e_coef
and j1e_expo
, respectively.
- if
j1e_type
is Charge_Harmonizer: The one-electron Jastrow factor aims to offset the adverse impact of modifying the charge density induced by the two-electron factor