mirror of
https://github.com/QuantumPackage/qp2.git
synced 2025-04-27 02:34:44 +02:00
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.
-
rs-dft: 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