Some cleanup in voronoi source code directory and update of changelog

CHANGELOG.md

@@ -215,6 +215,39 @@ Some bugfixes and full Jij-tensor calculation (using new solver).
 
 ----
 
+### voronoi: 2016-08-18
+
+Corrected a bug in the convolution of the starting potentials (concerning the
+convolution of the 2Z/r term).
+
+Added the possibility of CPA preparation (NATYP>NAEZ).
+Then, the <SITE> keyword & column must be added next to the <ZATOM>.
+
+Added input parameter <NFACELIM>= (integer) in order to be able to limit the
+number of neighbours of the polyhedron that are examined for faster processing.
+
+Moved all inputcard reads to readinput12 and readimpatoms12.
+Other small points improved in the standard output.
+
+----
+
+### voronoi: 2016-06-20
+
+The starting potentials are now convoluted fully with shapes (also the l>0
+components). 
+Gives improved results in some cases.
+Does not apply to the case of interpolated potentials from previous KKR runs.
+
+----
+
+### voronoi: 2016-06-16
+
+The starting potentials (l=0 component) are now convoluted with shapes.
+Changes on this were done mainly in Subr. JELLSTART.
+Does not apply to the case of interpolated potentials from previous KKR runs.
+
+----
+
 ## kkrhost-v2.0 (2016-03-24)
 
 Major improvement to MPI parallelization.
@@ -296,6 +329,23 @@ First version of KKRimp that is tracked with git. Started from *kkrimp_source_20
 
 ----
 
+### voronoi: 2015-05-16
+
+Added a print-out of the nearest-neighbor distance, dist(NN), per site and the ratio
+Rout/dist(NN). Written out in file radii.dat. 
+
+Attention, in case of shifted atoms, dist(NN) refers to the unshifted
+positions. In order to find it for the shifted positions, re-run with the
+parameter NBSHIFT=0 and also declaring "0" in the proper position under the
+IMPINFO inplying there are no shifted positions. This will make the program
+treat the shifted positions as if they were unshifted. 
+The problem arises because the dist(NN) is calculated in the clsgen_voronoi
+and clsgenimp routines that use the unshifted positions to calculate the 
+voronoi cells, and the shift is introduced only later for the shape calculation.
+The Rout on the other hand is defined from the shifted center.
+
+----
+
 ## kkrhost-v1.3 (2015-04-29)
 
 First version with MPI parallelization and Long's implementation of Lloyd's formula
@@ -306,6 +356,21 @@ First version with MPI parallelization and Long's implementation of Lloyd's form
 
 ----
 
+### voronoi: 2015-04-29
+
+Change in subr. suggestpts.f fixing a problem that occured
+if all panels had NMIN points. Then (NPAN-1)*NMIN points
+were suggested, which was creating a problem in subr. mesh0.
+Now at least (NPAN-1)*NMIN+1 points are suggested fixing the 
+problem.
+Added a write-out in subr. mesh0.
+
+Added in subr. ritesone.f the option to write out in the potential
+file a number of radial points larger than 999 (was formatted to 
+i3, now format i4 is used for NR>999).
+
+----
+
 ## kkrhost-v1.2 (2015-04-21)
 
 Got rid of unformatted files for data transfer between 1a, 1b, 1c parts of the code.
@@ -359,6 +424,33 @@ properly.
 
 ----
 
+### voronoi: 2014-12-12
+
+Fixed a bug with KAOEZ by setting NATYP --> NAEZ in readinput
+(for old-type input of surf. calculations).
+
+----
+
+### voronoi: 2014-12-11
+
+Introduced running option (RUNOPT) called "findsize" or "FINDSIZE". When this
+is used, the weights of the atoms are automatically calculated from their
+touching muffin-tin radii rmt (weight=rmt**2), where rmt is defined as the
+half-distance of the atom to the nearest neighbour. Tested fot graphene on Co. 
+Works also for impurity (not tested yet).
+Option "findsize" overrides all other weight definitions, e.g. <MTWAL>.
+
+Introduced keywords <LFMTWAL>, <RTMTWAL> and <LFMTWAU>, <RTMTWAU> for the
+weights of the embedded atoms (outside the physical region) in slab
+calculations.
+
+Introduced keywords for reading in tolerance from inputcard:
+<TOLHS> for subroutine halfplane;
+<TOLVD> for minimum acceptable vertex distance;
+<TOLAREA> for minimum acceptable face area.
+
+----
+
 ## pkkprime-v1.0 (2015-01-07)
 
 Initial version of git tracking.
@@ -396,6 +488,13 @@ Cluster info found automatically.
 
 ----
 
+### voronoi: 2014-10-29
+
+readinput changed to comply with new inputcard keywords of JM code
+(concerning the left/right basis in 2D mode).
+
+----
+
 ## pkkprime-*untracked* (2014-10-24)
 
 - Implemented writeout of Pkk' for option SCATTFIX and LLIFETIME.
@@ -418,6 +517,12 @@ ICC and IGREENFUN are automatically set to 1 if `OPT('KKRFLEX ')` is used.
 
 ----
 
+### voronoi: 2014-10-10
+
+Fixed a bug that was giving FPRADIUS not scaled with latt.parameter.
+
+----
+
 ### kkrimp: 2014-10-01
 
 Further corrections for running with lower lmax than given in
@@ -453,6 +558,17 @@ gdyson.f90, utrafo.f90, wavefunctodisc.f90, energyloop.F90, preconditioning.F90
 
 ----
 
+### voronoi: 2014-07-31
+
+Corrected a bug arising from DSORT when sorting the polyhedron faces
+at the end of VORONOI12 that resulted in giving slightly different shape
+function mesh for symmetry-equivalent cells. 
+Introduced new routine DSORT_COMP (in file
+dsort.f) that sorts arrays according to increasing value of 1st component ,
+then 2nd, then 3rd etc.
+
+----
+
 ### kkrhost: 2014-07-25
 
 Philipp's OMP parallelization is included. 
@@ -460,6 +576,69 @@ Lloyd's formula is included for non-relativistic non-cpa calculations.
 
 ----
 
+### voronoi: 2014-07-25
+
+Info on clusters and RMT of embedded region is now calculated and written
+out. File atominfo.txt augmented with this information. With this, the
+reference-system atom type in the embedded region is automatically found.
+
+Proposed full-potential radius is written out in atominfo.txt 
+(under keyword "<FPRADIUS>"), correspinding to IRNS of each atom. 
+
+Corrected some bugs.
+
+----
+
+### voronoi: 2014-06-11
+
+If the potential filename given in inputcard (under the FILES keyword, position
+I13) is not found, then the program switches automatically to database starting
+potentials (should be like this since 2 Oct 2013 but was not working). Fixed
+by Benedikt Schweflinghaus in routine maindriver12.
+
+Keyword FILES not needed any more. Then database starting potential is assumed. 
+Change was done in routine rinput12.
+
+----
+
+### voronoi: 2014-06-05
+
+Added a header at the beginning of each shape-function in the shape file.
+E.g.
+    4  135  NPAN,MESHN;  Shape number     1
+instead of just
+    4  135
+
+----
+
+### voronoi: 2014-03-18
+
+Added parameter <ZATOM> for nuclear number. (Default=29)
+Added parameter <RMTCORE> for (wished non-rouching) RMT. (Default=1.E10, reduced
+automatically to touching-2% later)
+These override ATOMINFO. 
+Using these, ATOMINFO is made obsolete.
+
+Also, a file "atominfo.dat" is created containing the ATOMINFO
+information for the KKR code.
+
+----
+
+### voronoi: 2014-03-05
+
+Most parameters are now default.
+Only the following are needed:
+ALATBASIS,BRAVAIS,NAEZ,RBASIS,RCLUSTZ
+
+----
+
+### voronoi: 2013-10-02
+
+If potential filename is given in inputcard but not found in run-directory
+then program does not stop but switches to jellium potentials automatically.
+
+----
+
 ### kkrhost: 2013-09-27
 
 rinput99 is changed to rinput13.
@@ -474,3 +653,207 @@ Keyword LAMBDA_XC (default=1.) is introduced to mix the magnetic part of the
 xc potential. LAMBDA_XC=0 corresponds to non-magn. calculation, LAMBDA_XC=1
 to magn. calculation, and 0<LAMBDA_XC<1 to suppression of moments.
 Result of xc-energy difference writter out as EXCDIFF.
+
+----
+
+### voronoi: 2013-09-04
+
+Added option to choose the muffin-tin radii of the atoms.
+Place a keyword "<MTWAL>" (do not forget < and >) meaning 
+"Muffin tin weight in alat units "
+or "<MTWAU>" meaning
+"Muffin tin weight in atomic units "
+that represents the wished muffin-tin radius.
+Under it should be all muffin tin radii (one under the other).
+Most convenient place the whole column next to RBASIS.
+Then these rmt's are squared and set as weights, w(i)=rmt(i)**2, 
+and the weight(i) in atominfo is overridden. This results in a 
+voronoi construction with these rmt radii.
+
+For impurity atom weights: Here, in the place reserved for the weight 
+place the desired MT-radius in the same units as in the normal atoms.
+
+----
+
+### voronoi: 2013-03-31
+
+Routine clsgen2000 was polished, now in file clsgen_voronoi.f
+Calling of clsgen list changed (also in maindriver12).
+In maindriver12: Dimension of RMTCL fixed to NSHAPED
+
+New routines clsgen_tb, clustcomp_tb introduced.
+These distinguish the clusters also based on the MT-radius
+of the reference potential. For Voronoi this is irrelevant,
+but it gives useful info for setting up the TB calculation.
+For this new (optional) variables are introduced in inputcard:
+RMTREF, LEFTMTREF, RIGHMTREF (the last two for 2D-systems).
+Result on clusters with clsgen_tb written in standard output.
+
+----
+
+### voronoi: 2012-10-22
+
+Bug fixed in maindriver12.f where in case of 2D
+the TLEFT and TRIGHT basis were not rationalized
+creating a problem with clusters.
+
+Added keyword "CARTESIMP= " (T or F) in scalevecimp
+(see inputcard_example)
+
+Added keyword "TOLIMP= ..." in clsgenimp12
+(see inputcard_example)
+
+----
+
+### voronoi: 2012-09-12
+
+Two bugs fixed in writing out file "radii.dat".
+No new version issued since the bugs did not affect
+shape-function or potential calculation.
+
+----
+
+### voronoi: 2012-03-25
+
+A subroutine "dividepanels" was added that divides large panels into
+smaller ones keeping the exact same radial points. The purpose
+is to reduce the panel size for tests with the new integral solver.
+The size of the new panels is determined by "NSMALL" which one can place
+as a keyword in the inputcard: e.g., NSMALL=10 makes panels of 10-points each.
+If the original panels have left-over points after division, these are 
+placed in the last of the new panels.
+
+
+Also:
+Parameters NMIN and NRAD (minimum number of points per panel and
+muffintinization points) can now be read in from the inputcard.
+If they are not, then default values are used.
+
+----
+
+### voronoi: 2012-03-02
+
+Furhter simplifications:
+
+Now the code recognises the necessary number of radial points in the 
+shape-region before calculating the shapes and pre-sets the value NMESH
+accordingly. This is done by finding the critical points once before
+entering the subroutine "shape". A parameter is used for this, "DENPT"
+(set as a DATA statement in maindriver12) which declares the wished density
+of radial points in the shape-function region. The panels are then assumed
+to have this density of points, unless they are too small, when they have
+NMIN points.
+
+Also the code suggests a full-potential radius per atom, controlled by the
+DATA-statement parameter STARTFP (again in maindriver12). This is the ratio
+of the starting radius for full-potential to the muffin-tin radius. From this,
+the parameter IRNS is calculated.
+
+The number of radial points in the muffin-tin region is also set as a
+DATA-statement (NMT).
+
+Other changes: INS=1 and KSHAPE=0 means calculation of geometrical
+information, shifting the centers, finding the panels etc, but avoiding
+the actual calculation of shape functions ("spherical" shape functions are
+calculated instead, same as option "SIMULASA").
+
+A few bugs were removed.
+
+The inc.geometry file was rationalized, unnecessary parameters removed.
+
+----
+
+### voronoi: 2012-02-01
+
+Additional option "SIMULASA" was added.
+Fake shape functions are generated in order to
+simulate an ASA calculation if full-potential
+mode. Only the (0,0) component of the shape
+function is written out in a panel that extends
+from Rmt until Rws (ASA radius).
+
+
+----
+
+### voronoi: 2012-01-30
+
+The new version has a couple of new features:
+
+1. It can give the shape function for impurity clusters.
+2. It can expand the shape functions around "shifted" positions,
+    different from the cell center, both for impurities and for host.
+
+When in impurity mode, the code does not write out the host shape
+functions, only the impurity ones.
+
+In the directory there is a file "inputcard_example" where
+the new features are explained (look for comments preceded by
+the symbols #####). From the inputcard_example I have
+omitted all input that would be redundant in a voronoi
+calculation. In an actual calculation you can use directly
+the inputcard that you prepared for the KKR code, just as before.
+
+The impurity atoms are read in from the inputcard, just as the
+host atoms. Older inputcards should be compatible with this.
+
+
+A short description of further changes in the code follows:
+
+*** Changes concerning the end-user ***
+
+- The read-in of the inputcard was rationalised, omitting all redundant 
+parameters. In some cases default values are used if a keyword is not
+found (e.g., cartesian=.f. or kshape=2 are default).
+
+- If you want to perform only a cell construction but not a calculation of
+the shape functions, set KSHAPE=2. (kshape=1 is equivalent to =2 for
+the voronoi prog. but not for the host kkr code). For full calculations put
+INS=1 and KSHAPE=1 or 2.
+
+- You can now write out the shapes for all atoms, as required by David's
+code, or the shapes of only the representative atoms, as required by
+the KKR host-code. Just use running option "WRITEALL" (with obvious meaning).
+
+-The shape header is now included automatically by the program in the shape-file.
+
+- Two new test-options were introduced, "verb0" and "verb1" (to be placed
+in the TESTOPT part of the inputcard).
+If you use none, then only little information is written out in the standard output,
+compared to what was happening so-far. "verb0" gives more, and "verb0" together
+with "verb1" even more.
+
+- New files are written out to help some checks, plots, or post-processing:
+verices.dat     for plotting the cells e.g. with gnuplot, 
+radii.dat         for comparing the ratio of inner to outer radius, shows if the cell is too asymmetric,
+cellinfo.dat     is the full set of face-equations and vertices, to be read in e.g. by a future
+                      version of the KKR program so that the shapes are constructed on-the-fly.
+
+
+*** Changes concerning the developer ***
+
+- A routine creating the impurity clusters was added (clsgenimp12).
+It accounts for host positions, impurity positions, and "killed" sites,
+i.e. host sites that are to be completely removed in the impurity
+calculation (e.g. when substituting more than one host atoms by only one
+impurity).
+
+- The basis vectors are rationalised by a new routine. If a basis atom
+is too far away from the (0,0,0) lattice position, and close to another lattice
+position, it is translated by a lattice vector back close to (0,0,0).
+This was important for considering the impurity clusters.
+
+- The write-out of the shape functions was moved from subr. "mtmesh"
+into routine "writeshape" which is called from the main program.
+
+- All shapes are kept into the main memory, so that the code is easier
+to handle internally. As a result there is a ceiling of approx. 2000 different
+shape functions, then the required memory exceeds 2GB. This can be 
+improved and perhaps doubled by a reduction of array-size parameters,
+in particular IBDMAXD (beginning of maindriver12) and NFACED,NVERTD.
+
+- The subroutine shape.f (now called shape12.f) has only minor modifications:
+the NFACED and NVERTD parameters have been moved to the inc.geometry
+file so that they are uniquely defined in the code, and some write-out statements
+are only given with "verb0" or "verb1" into the standard output (but I saw to it
+that error messages are not restrained by "verb0" or "verb1").
+