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README
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=======================================================================
CF_Hamiltonian:
The program for calculating crystal-field splitting of ion
in crystal compound
Gediminas Gaigalas
Institute of Theoretical Physics and Astronomy,
Vilnius University, Sauletekio Ave. 3, LT-10222 Vilnius,
Lithuania
e-mail: [email protected]
=======================================================================
The program is designed as a part of the Grasp2018 package for the computation
of Stark splitting in crystal field in the point charge crystal field approximation.
The methods used in the program are based on the accurate four-component one-electron
radial wave functions which were calculated including correlation and relativistic
effects. The program calculates the matrix elements of crystal field operator and
diagonalizes matrix of full atomic Hamiltonian (including matrix elements between
different atomic state functions).
===========================
INSTALLATION OF THE PROGRAM
===========================
The steps below should be followed to ensure a proper installation in the bash shell.
The installation procedure assumes that the Grasp2018 package is already installed.
1. Go to the main directory GRASP2018 of the Grasp2018 package. Type
>> source make-environment_xxx
where xxx is the compiler name (see the README file of the Grasp2018 package).
The Grasp2018 environment variables are now set.
2. Copy the file CF_Hamiltonian.tar.gz to the directory GRASP2018/src/appl
of the Grasp2018 package. Untar it by typing
>> tar -zxvf CF_Hamiltonian.tar.gz
A directory CF_Hamiltonian will appear.
3. In the grasp2018/src/appl/CF_Hamiltonian directory, execute the installation by typing
>> make clean
>> make
This will generate an executable file CF_Hamiltonian in the directory GRASP2018/bin.
To ensure that the CF_Hamiltonian program is fully incorporated in future recompilations
of the entire Grasp2K package do the following:
Go to the directory GRASP2018/src/appl and add CF_Hamiltonian to the variable SUBDIR in
the Makefile.
It is also recommended that the user includes the path to the bin directory of the
Grasp2018 package in the system variable PATH to facilitate execution.
========================
EXECUTION OF THE PROGRAM
========================
The program is executed by typing
>> GRASP2018/bin/CF_Hamiltonian
where GRASP2018 denotes the full path to the Grasp2018 main directory, or simply by typing
>> CF_Hamiltonian
if the path to the directory GRASP2018/bin is included in the system variable PATH.
The subdirectory GRASP2018/src/appl/CF_Hamiltonian/Sample_Runs lists an example
demonstrating the usage of the program.
The subdirectory GRASP2018/src/appl/CF_Hamiltonian/Sample_Output contains output files
from the example. To validate program operations, these output files can be used as
references.
=====================
THE PROGRAM STRUCTURE
=====================
The program is written in the programming language Fortran 90.
It uses:
* Lapack library.
* Three Grasp2018 libraries:
Libmod, Lib9290, Librang90
* The following Grasp2018 routines:
starttime, setdbg, getmixblock, getmixa, getmixc, setmc, factt, setcon,
setcsla, stoptime
* The following new routines:
y_k, ions_p, tnsr_cf, wghtd5g, matel_cf, rint_cf, wig_3j
=======================================================================
THE SCHEME OF USE OF COUPLING IN THE SEQUENCE OF GRASP2018 CALCULATIONS
=======================================================================
>> rnucleus # Generation of nuclear data
>> rcsfgenerate # Generation of a list of CSFs based on rules
# for excitations
>> rcsfinteract # Reduction of a list to CSFs interacting with
# the multireference
>> rangular # Angular integration
>> rwfnestimate # Initial estimates of radial orbitals
>> rmcdhf # Self-consistent field procedure
>> rci # Relativistic RCI with optional transverse photon
# (Breit) interaction, vacuum polarization, and
# self-energy (QED) corrections
>> CF_Hamiltonian # Determination of Stark splitting in crystal field
# in the point charge crystal field approximation
================
ACKNOWLEDGEMENTS
================
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===========
MIT LICENSE
===========