Modules

Module handling the structure constants for the intersite potential

Module handling the averaged LDA+U potential

Module handling spherical bessel, hankel and neumann functions for SRA

Module handling spherical bessel, hankel and neumann functions

Module handling the relativistic exchange interactions

Calculation of the single site t-matrix

Summary: Calculate full t-matrices (no idea why this is done) Author: Category: KKRimp, single-site

Summary: Calculation of Coulomb interaction potential in LDA+U in the non-relativistic case Author: Category: KKRimp, single-site, electrostatics, potential, lda+u

Summary: Checks the validity of the interpolation between 'old' mesh and Chebyshev mesh Author: Category: KKRimp, radial-grid

Computes the coefficients in the Chebychev expansion

Physical and mathematical constants

Inward integration of llmax functions with extended 3-point simpson

Sort double precision array returning sorted index array

Coulomb hartree energy

Main energy loop of the program

Collects single-particle core energy

Module for the exchange correlation potentials

Calculates fore on nucleaus with Hellmann-Feynmann the !orem

Computes Gaunt coefficients and spherical harmonics

Generates the lattice vectors of direct and reciprocal space from basic translation vectors for a 2D system

Generates the real space and reciprocal lattices

This subroutine includes the data from the old mesh-file lebedev

Finds the length of a string

Calculation of the Madelung coefficients

I/O of the Madelung coefficients

Calculation of the Madelung potential coefficients for a 3D structure

Wrapper module for the calculation of the T-matrix for the JM-KKR package

Wrapper module for the calculation of the DFT quantities for the JM-KKR package

Summary: Container for several routines regarding checksum verification Author: Philipp Ruessmann The idea of the routine seems to be to verify the checksum of potential files and shapefunction files for unientional corruption. It also contains helper routines for the broadcast @note Note Uncomment the line #define test and compile with -D for testing

Routine for the mixing of the potential matrix in the case of LDA+U

Performs a straight mixing of the potential

PBE exchange correlation functional

Determine muffin tin zero and shift potential to muffin tin zero

Wrapper for the definition of the MPI helper functions

Calculates the KKR matrix elements for the spin flux operator

Normalizes vectors

Wrapper module for the calculation of the orbital moment

Writes out the header of the t-matrices decimation file

Summary: interface to patch_intel.c which make mkl believe it works on a intel CPU Author: Category: Deprecated: False taken from fleur code, seems to give better performance on AMD hardware than unpatched MKL or AMD's BLIS+FLAME libraries.

Calculates test functions PHI for LDA+U

Auxiliary function to calculate the single site t-matrix for LDA+U implementation

This subroutine defines the rotation matrices for all the 32 point groups

Calculate the component projected TAU - matrices

Subroutine to print where the program stops in case of an error

Reads the potential and shape functions of impurity

The subroutine REG2 calculates the coefficients of a equalization polynomial of the 2nd degree after the discrete error square method of Gauss

Calculates the regular solution of the schroedinger equation or in semi relativistic approximation for a spherically averaged potential and given energy

Renormalize the valence charge according to Lloyd's formula.

Calculate the l-dependent charge density for spherical potential

The charge density is developed in spherical harmonics

This module contains everything needed in the host code to prepare a

Add core and valence density expanded in spherical harmonics (convention see subroutine rholm )

Calculation of the density

Calculate the contribution to the DOS from free space

Setting the first N values of a real (kind=dp) array A to zero

Invert a matrix $A$ using the Gauss-Jordan algorithm.

Calculation of the local regular solutions

Calculates the source terms for the right $J$, $H$ and the left solutions $J2$, $H2$

Stops the program if something goes wrong in the dirac solver

Wrapper to setup the rotation matrices to transform from the local to the global frame of references

Converts rotation/rotoinversion matrix

Generates a number of real space vectors to construct the clusters representing the local surrounding of the atoms

Calculates the scalar product between two vectors

Wrapper for the calculation of the charge, spin and orbital density within an atomic cell

Determination of the factl needed to match the Greens functions in the decimation method

Prepares shape corrections using gaussian quadrature

This subroutine does an integration from istart to iend of the real function f with an extended 3-point-simpson

This subroutine does an outwards integration of a function with kinks

Calculation of the local irregular solutions

This subroutine does an outwards integration of a function with kinks

Spherical harmonics except the factor $\exp{i m \phi}$

Generate an angular mesh and spherical harmonics at those mesh points. For an angular integration the weights are generated .

In this subroutine the matrix $L\cdot S$ is calculated for the basis of real spherical harmonics

This routine returns a cubic-spline interpolated value y and the derivative yderiv.

Sum up the first N elements of the real (kind=dp) array V(*) with a stepwidth of IV

Reads in LDA+U arrays from formatted file ldaupot

Symmetrising the t/G matrix (or their inverses)

Find the structure of the site-diagonal TAU - matrices TAUQ

Calculates the site-off diagonal XC-coupling parameters $J_{ij}$

Testing the dimension of several arrays

Wrapper routine to handle the measurements of the different processes

Calculation of the t-matrix for the new solver

From complex to real (differenciated spherical harmonics)

Adds two vectors together

Definitions of the compilation versions

This is calculating the intra-atomic contibution of the potential in the case of an interface taking into account the bulk potential on the two sides.

Transformation of the wavefunctions for non spherical potentials.

Calculate the madelung potentials and add these to the potential $V$ (in he spin-polarized case for each spin-direction this is the same)

Calculate the spin-polarized exchange-correlation potential and the spin-polarized exchange-correlation energy from ceperley-alder ( parametrization of vosko, wilk and nusair ) ( m. manninen )

Driver for the exchange-correlation potential and energy calculation

Add the exchange-correlation-potential in the GGA approach to the given potential and if total energies should be calculated (kte=1) the exchange-correlation-energies are calculated .

Calculate the spin-polarized exchange-correlation potential

Determines the integrands CDER, DDER or ADER, BDER

Creation of the radial mesh for the old-solver

Get wavefunctions of same magnitude by scaling with efac

Calculation of Coulomb interaction potential in LDA+U relativistic + SOC (new solver)

Printing to file the TBKKR files, containing key information of the input parameters

Subroutine dealing with the printing of the needed kkrflex files

Write density of states to file

Write charges and magnetic and orbital moments to file

Module responsible for storing the input variables and primary arrays so that they are distributed via MPI processes.

This subroutine calculates real spherical harmonics with the normalization : =1

Contains mathematical constants, single/double real/complex precision kinds

NOT USED

Cell type for the new radial mesh

Corestate type

Density type

Gaunt coefficient type

Green function matrix type