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.. | ||
env_param.irp.f | ||
EZFIO.cfg | ||
fit_j.irp.f | ||
fit_potential.irp.f | ||
fit_slat_gauss.irp.f | ||
jast_1e_param.irp.f | ||
listj1b.irp.f | ||
NEED | ||
README.md |
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:
with,
Mu_Nu: A valence and a core correlation terms are used
with envelop (v).
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 - if
j1e_type
is Charge_Harmonizer_AO: The one-electron Jastrow factor Charge_Harmonizer is fitted by the product of atomic orbitals: