Procedures

Adds magnetic field to the LL' expansion of the potential

subroutine handling the allocation/deallocation of arrays that describe the unit cell.

subroutine handling the allocation/deallocation of arrays that describe clusters

subroutine handling the allocation/deallocation of arrays that describe the CPA treatment

subroutine handling the allocation/deallocation of arrays that describe energies

subroutine handling the allocation/deallocation of arrays that describe the functions for the expansion of the Green function

subroutine handling the allocation/deallocation of arrays handling the Green functions

subroutine handling the allocation/deallocation of arrays that describe the LDA+U approach

subroutine handling the allocation/deallocation of arrays that describe the potentials for the LDA+U approach

Wrapper routine for the allocation/deallocation of the arrays for the t-matrix

subroutine handling the allocation/deallocation of arrays that describe the magnetization

subroutine handling the allocation/deallocation of arrays that describe the integration mesh

subroutine handling the allocation/deallocation of misc arrays

subroutine handling the allocation/deallocation of arrays that describe the panels

subroutine handling the allocation/deallocation of arrays that describe the potential

subroutine handling the allocation/deallocation of arrays that describe relativistic transformations

subroutine handling the allocation/deallocation of arrays that describe relativistic corrections

subroutine handling the allocation/deallocation of arrays that describe the left and right host for the calculation of slabs

subroutine handling the allocation/deallocation of arrays that describe the spin-orbit coupling (SOC)

Structure constants for the intersite potential

Gaunt coefficients for the structure constants used in the intersite potential

@# KKRtags: VORONOI geometry Analyze the faces and vertices of the polyhedron. Use criteria for rejecting faces that are too small or vertices that are too close to each other. On output, number of faces and vertices may be reduced after some rejections have taken place.

Define common array dimensions based on lmax

Averaged LDA+U potential

Spherical bessel, hankel and neumann functions up to order lmax

Spherical bessel, hankel and neumann functions up to order lmax

Spherical bessel, hankel and neumann functions up to order lmax

Initialization of the small components of the spherical scattering wavefunctions

Spherical bessel, hankel and neumann functions up to order lmax

Adds a constant (=VSHIFT) to the potentials of atoms

Sorting of an array making use of the bubble sort approach

diagonal part (not contained in gaunt-coeff)

Calculation of the contibution of a given orbital to the orbital moment

Calculation of the orbital moment

Initialization of Pauli matrices

Shape function LL' expansion

Calculation of the density for the new solver

Output of exchange interactions to files

Matrix elements of Bxc for the exchange interactions

Forces

Computes the exchange interactions using the non-relativistic collinear formula

Relativistic exchange interactions

Pauli matrices transformed from the global to the local frame

Calculate the t-matrices for the actual system

Calculate t-matrices including non-collinear magnetism and

Calculate full t-matrices (no idea why this is done)

Calculate t-matrices for the reference system

Helper function which tells if the left wave functions are needed

!!$omp parallel private(ikp1, ispin1) !!$omp do collapse (2) !!$omp end do !!$omp end parallel

Calculation of Coulomb interaction potential in LDA+U in the

Calculation of the Wronskian of the wavefunctions for numerical tests

Reads the 'kkrflex_hoststructure' file

Test routine to change the 'nrmin' (presumably the

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

Checks the validity of the interpolation between 'old' mesh

Test whether a complex variable is NaN

Test whether a real variable is NaN

Test whether a complex 1-dim array is NaN

Test whether a real 1-dim array is NaN

Test whether a complex 2-dim array is NaN

Test whether a real 2-dim array is NaN

Test whether a complex 3-dim array is NaN

Test whether a real 3-dim array is NaN

Test whether a complex 4-dim array is NaN

Test whether a real 4-dim array is NaN

@# KKRtags: VORONOI geometry

@# KKRtags: VORONOI geometry

@# KKRtags: VORONOI KKRimp geometry

@# KKRtags: VORONOI KKRhost geometry

@# KKRtags: VORONOI geometry This func returns true if cluster number ic1 is equal to cluster ic2 RCLS clusters coordinates IC1 First cluster N1 Number of atoms in IC1 cluster IC2 Second cluster rcls1 coordinates of second cluster n2 number of atoms in ic2 cluster include 'inc.p'

Level-3 BLAS, matrix multiplication

@# KKRtags: VORONOI undefined

Computes the coefficients in the Chebychev expansion of 0f1(;c;z)

Routine to read the information from the config file

Take information from version file and create serial number with time stamp

Convolutes potentials with shape functions

Driver routine for the convolution module

Calculates core charge

Uniform gas contribution PW91

Correlation of PW91

Create the rotation matrix $U$

Create the rotation matrix $W$:

@# KKRmerge: same as crospr.f - Cross product cr12 = X1 cross X2

Inward integration of llmax functions with extended 3-point simpson

Outward integration of multiple functions with ext. 3-point Simpson

Computes complex spherical Harmonics and their derivative

Computes complex spherical Harmonics and their derivative

@# KKRtags: VORONOI

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

Calculate the 1st and 2nd derivatives of real spherical harmonics with respect to $\theta$, $\phi$

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

@# KKRtags: VORONOI geometry

wrapper for work distribution over atoms, also saves parallelization information for later use in t_mpi_c_grid

Wrapper for work distribution over energies, also saves parallelization information for later use in t_mpi_c_grid

@# KKRtags: VORONOI geometry shape-functions single-site radial-grid

Sort double precision array returning sorted index array

Dyson equation for the virtual atom

Coulomb hartree energy

Main energy loop of the program

Calculates energy of the input potential

Collects single-particle core energy

Collects total energy of cluster

Slimmed down version of GCOR used in PW91 routines, to interpolate LSD correlation energy

Exchange part of PW91 GGA

This subroutine evaluates the correlation energy per particle for PBE xc-potential

PBE exchange for a spin-unpolarized electronic system

@# KKRtags: VORONOI undefined

Set the values of the t_params arrays with the input values of the arrays

Set the values of the t_params scalars with the input values

@# KKRtags: VORONOI geometry radial-grid This subroutine finds the critical points and panels for a suitable radial mesh for a Voronoi polyhedron. It calls the same subroutine CRIT that is called by subr. shape.

Calculates force on nucleus with core contribution (Coulomb contribution)

Calculates fore on nucleaus with Hellmann-Feynmann the !orem

Calculates force on nucleus with core correction (xc-contribution)

Driver routine for PBE GGA subroutines

Computes gaunt coefficients

Computes Gaunt coefficients

Get lmax bounds

Generates Gauss-Legendre points and weights

Calculates the gaunt coefficients and sph. harmonics

Helper for PW91 correlation

@# KKRtags: VORONOI potential initialization input-output

Perform the md5 checksum for the potential and shapefunction files

Set the values of the local variables according to the stored t_params so that they can be passed between different control modules, specifically for main1a

Set the values of the local variables according to the stored t_params so that they can be passed between different control modules, specifically for main1b

Set the values of the local variables according to the stored t_params so that they can be passed between different control modules, specifically for main1c

Set the values of the local variables according to the stored t_params so that they can be passed between different control modules, specifically for main2

Retrieves a label to find at which record the target wavefunction is stored in file

evaluates derivatives with respect to r

gradient of rl with rl defined by charge density=sum(rl*ylm)

Exchange-correlation potential and total energy for PW91 (GGA)

Allocate initial magnetic field parameters to be broadcasted via mpi

Store parameters needed in t_imp

Subroutine to allocate and initialize arrays of t_cpa

Subroutine to allocate and initialize arrays of t_dtmatJij

Subroutine to allocate and initialize arrays of t_dtmatJij_at

Subroutine to allocate and initialize arrays of t_imp

Allocate initial parameters to be broadcasted via mpi

Subroutine to allocate and initialize arrays of t_tgmat

Subroutine to allocate and initialize t_lloyd

this subroutine is used for calculation of the core electron charge density

@# KKRtags: VORONOI undefined

Helper routine here only for host since mod_rllsllutils does not exsist in the host code

Determines the irregular non spherical wavefunctions in the n-th.

@# KKRtags: VORONOI initialization potential core-electrons

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

Generates the lattice vectors of direct and reciprocal space from basic translation vectors for a 3D system

@# KKRtags: VORONOI geometry

Generates the real space and reciprocal lattices

Checks if a set of vectors are lattice vectors

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

Finds the length of a string

Finds the length of a string

Logs date and time

Reads and writes the Madelung coefficients for a 2D strutcure

Reads and writes the Madelung coefficients for a 3D strutcure

Calculation of the Madelung coefficients

Calculation of the Gaunt coefficients

Calculation of the Madelung potential coefficients for a 2D structure

Calculation of the Madelung potential coefficients for a 3D structure

Main wrapper to handle input reading, allocation of arrays, and

Main subroutine regarding the calculation of the t-matrix

Dummy version of main1a which is used to test the tmat_newsolver

Main subroutine regarding the claculation of the structural Greens function gmat

Main wrapper routine dealing with the calculation of the DFT quantities

Matrix multiplication

Calculates angles of the local frame with respect to the global frame

Memory profiling routine

@# KKRtags: VORONOI radial-grid initialization

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

Performs a straight mixing of the potential

PW91 exchange correlation functional

PW91 exchange correlation functional

PBE exchange correlation functional

Calculation of the $\Delta t^{-1}$ matrix in the global frame of reference

@# KKRtags: VORONOI radial-grid

Determine muffin tin zero and shift potential to muffin tin zero

Transforms the magnetization to the cartesian global frame of reference

Initialization of the MPI process

Calculates the norm of the wavefunctions with full potential and spin orbit coupling.

Calculates the KKR matrix elements for the spin flux operator

Calculates the KKR matrix elements for the torque operator

Normalizes vectors

Interface routine to normcoeff routines that prepare operators for use in FScode (compuation of spin expectation value etc.)

Writes decimation potential-file decimate.pot

Writes out the header of the t-matrices decimation file

Calculates the overlap integral of test function PHI with regular or irregular wavefunction

Calculates test functions PHI for LDA+U

Calculates test functions PHI for LDA+U

Calculate non-spherical contribution to the density

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

@# KKRtags: VORONOI unit-test sanity-check ---------------------------------------------------------------- THIS SUBROUTINE READS THE COORDINATES OF THE VERTICES OF EACH (POLYGON) FACE OF A CONVEX POLYHEDRON AND CHECKS IF THESE VERTICES ARRANGED CONSECUTIVELY DEFINE A POLYGON. THEN THE SUBROUTINE DETERMINES THE VERTICES AND THE EDGES OF THE POLYHEDRON AND CHECKS IF THE NUMBER OF VERTICES PLUS THE
NUMBER OF FACES EQUALS THE NUMBER OF EDGES PLUS 2.

Set potential equal zero between muffin-tin and outer sphere

Adds a constant (=VSHIFT) to the potentials of atoms

Helper routine that print 'message' with a time stamp to screen

Print the version info and header to the output file

Print the pointer indicating if a block of the Greens function has to be calculated

Calculate the component projected TAU - matrices

Transform matrix to spherical harmonics representation.

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

Read the angles variables associated with the angles of magnetic moments in a non-collinear calculation

Reads the atom-wise constraining field from bconstr.dat

Reads the atom-wise magnetic field from bfield.dat

Set the values of the local variables related to the electronic density in the t_params data types

Read the old-style of run- and testoptions from the inputcard

@# KKRtags: VORONOI input-output KKRimp

Reads the potential and shape functions of impurity

@# KKRtags: VORONOI input-output

Reads in LDA+U arrays from formatted file ldaupot

Re-read the wave functions written by <SSITE> or <CORE>

Reduce size of arrays depending on nrefd, ncsld

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

Determines the regular non spherical wavefunctions, the alpha matrix and the t-matrix in the n-th. born approximation (n given by input parameter icst)

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

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

Driving routine to convert the TB-KKR potential from the non-relativistic representation, to the relativistic one

Renormalize the valence charge according to Lloyd's formula.

Driver for the calculation of core state

Driver for the density from core electrons.

Calculates the charge density inside r(irmin) in case of a non spherical input potential.

Calculate the l-dependent charge density for spherical potential

Driver for valence charge density for spherical potential

The charge density is developed in spherical harmonics

Calculates the charge density from r(irmin) to r(irc) in case of a non spherical input potential

Calculation of valence charge density, new solver

Calculation of the density for the new solver

Find mask of necessary k-points for the QPI-tool

Read information about scanning position of the QPI-tool

Save the reference potentials to an unformatted filefor the QPI-tool

Write the radial mesh information to file for QPI-tool

Save k-dependent GF to file for the QPI-tool

Write the k-mesh to file for the use in the QPI-tool

Write out scattering path operator to fort.990099 and fort 998888 files for the QPI-tool

Symmetrize the charge densities and magnetic moments of atoms which are magnetic antisymmetric. (dependencies in IXIPOL(*))

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

Calculation of total charge density

Calculation of the density

Main driver for valence charge density, old solver

Calculate the contribution to the DOS from free space

Main driver for valence charge density, new solver

Wrapper for charge-density routine for case "fullgmat".

Calculation of the density for the new solver

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

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

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

Routine to read the information from the input file

Perform an integral via a 4-point integration formula

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

Writes the potential file

This subroutine stores in 'ifile' the necessary results (potentials etc.) to start self-consistency iterations

@# KKRtags: VORONOI potential initialization input-output

Wrapper for the calculation of the regular solutions

Calculation of the local regular solutions

Calculation of the regular and irregular solutions for the impurity code

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

Writes structure of real(kind=dp) $N\times N$ matrix $A$

Stops the program if something goes wrong in the dirac solver

Performs the rotation of the matrix T1 using the rotation-matrix ROT, set up by CALCROTMAT()

Rotates a matrix in the local frame pointing in the direction of $\phi$ and $\theta$ to the global frame

Does the rotation from the old local to the new local spin frame reference

It calculates all the elements of the Green Function of the impurity cluster

Converts rotation/rotoinversion matrix

@# KKRtags: VORONOI geometry

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

Auxiliary subroutine to write the entries of the different potentials

Write-out routine

Writes the atom-wise constraining field to bconstr_out.dat

Store the values of the local variables related to the electronic density in the t_params data types

Store the values of the local variables related to the energy mesh, in the t_params data types

Store the values of the local variables related to the SCF parameters in the t_params data types

Transforms all the basis positions into the cartesian reference system

@# KKRtags: VORONOI geometry

Calculates the scalar product between two vectors

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

Self-consistent mixing of the spin angle specifying the local frame of reference

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

Wrapper for the calculation of the elements of the Greens function $G_{ij}$

Create a label that indicates at which record the wavefunction is being stored

TIME (DEC) DLT TOTAL ENERGY (BCC-TEST CdSb in Ge 12 Shells) 1104S 0.002 -.59583341\ 315S 0.005 -.59583341 \ 51S 0.050 -.59583341 --> NO CHANGES ALSO IN 40S 0.100 -.59583341 / CHARGES OR FORCES 38S 0.200 -.59583341/ 38S 0.300 -.59583354---> CHARGES DIFFER IN 10NTH DIGIT 35S 0.400 -.59583673---> CHARGES DIFFER IN 7NNTH DIGIT FORCES DIFFER IN 5TH DIGIT --->TO BE AT THE SAVE SIDE USE 0.05 OR 0.1 (SHOULD BE QUITE GOOD) SIMILAR RESULTS WERE HELD FOR Cu in Fe NN relaxation.

Prepares shape corrections using gaussian quadrature

Determines the number of different atomic pairs in a cluster by symmetry considerations

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

This subroutine does an integration up to $r_{cut}$ of an real function $f$ with an extended 3-point-simpson

This subroutine does an outwards integration of a function with kinks

Wrapper for the calculation of the irregular solutions

Calculation of the local irregular solutions

This subroutine does an outwards integration of a function with kinks

Computes the triple product between three vectors to calculate a volume

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

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

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 .

Generate an angular mesh and spherical harmonics at those mesh points.

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

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

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

Do Broyden spin mixing for noncollinear magnetic moment directions

Wrapper for spin miging of nonco angles

Subroutine that constructs SOC potential for the new solver

This routine returns an array y2(1:n) of length n which contains the second derivatives of the interpolating function at the tabulated points xi.

This routine returns an array y2(1:n) of length n which contains the second derivatives of the interpolating function at the tabulated points xi.

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

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

Assign quantum numbers and call routine to solve 8 coupled differentail radial Dirac eqautions.

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

Reads the input potentials

Reads in LDA+U arrays from formatted file ldaupot

Calculation of lattice sums for $l \leq 2l_{pot}$

@# KKRtags: VORONOI radial-grid geometry

Solve surface green's function: $f(x)=ml(m0-x)^{(-1)*mr}$

This subroutine facilitates compile optimization by working witt only two-dimensional arrays

Some debugging helper routines for 'calctmat_bauernew'

Some debugging helper routines for 'calctmat_bauernew'

Symmetrising the t/G matrix (or their inverses)

Supplies the point symmetry operations of the lattice

Find the symmetry matrices DROT that act on t, tau

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

Calculate the reference system for the decimation case

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

Calculation of the exchange interaction tensor.

Testing the dimension of several arrays

@# KKRtags: VORONOI radial-grid

Deletes a key from the timings

Sets the key corresponding to the present keyword to blank, and resets its timing.

Checks if key has a timing

Find if the current process in in my predefined timing keywords

Initialize timing files

Initialize the printing of the timing information for each rank

Pause timing

Pause the timing of the process described by mykey2

Set a key to the timings

Set the keyword for the timing processes.

Start timing

Start the measurement of a given process identified by mykey2

Stop timing

Stop the timing of the process described by mykey2

Calculation of the t-matrix for the new solver

Calculate and write down impurity t-matrix and delta matrix first calculate t-matrix for the host corresponding to imp. cluster

From complex to real (differenciated spherical harmonics)

Function to check if the angular momentum allows for the gaunt coefficients to be corrected

Adds two vectors together

Sets two vectors to be equal

@# KKRtags: VORONOI undefined

Checks if a header with serial-number is in the first line

This is called after an open statement of a file that is written, prints header line

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.

Calculate the electron-intracell-potentials and the charge-moments of given charge densities. (For each spin-direction the potential is the same in the polarized case.)

Transformation of the wavefunctions for non spherical potentials.

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)

Multiplication of a vector by a scalar

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 )

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

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 .

Add the exchange-correlation-potential 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 and the spin-polarized exchange-correlation energy .

Wrapper to read the regular and irregular solutions from file

Wrapper to write the regular and irregular solutions to disk

Determines the integrands CDER, DDER or ADER, BDER

Determines the integrands CDER, DDER or ADER, BDER

Creation of the radial mesh for the old-solver

Creation of the radial mesh for the old-solver

Get wavefunctions of same magnitude by scaling with efac

Get wavefunctions of same magnitude by scaling with efac

Calculation of Coulomb interaction potential in LDA+U non-relativistic case otherwise matrices DENMAT and VLDAU must have double dimension

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

Mix old and new potential. Linear mixing with factor xmix.

Write gflle file out in npy format

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

Printing to file the kkrflex_hoststructure file

Subroutine dealing with the printing of the needed kkrflex files

@# KKRtags: VORONOI input-output shape-functions Write out shape function into unit 15.

Writes out LDA+U arrays into formatted file ldaupot

Write density of states to file

Write charges and magnetic and orbital moments to file

Write charges and magnetic and orbital moments to file

This routine takes the read parameters from the inputcard and stores them in the t_params type to be distributed via MPI

lagrangian interpolation

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

Inverts a general complex(kind=dp) matrix A

Inverts a general double complex matrix $A$

Write-out routine