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ChangeLog.old
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2014-04-02 Daniel Menendez <[email protected]>
* src/molly_private.f90: factorial -> fact.
2014-04-01 Alberto Otero de la Roza <[email protected]>
* src/struct.f90: fixed the problem with x-nint(x) not having
minimum distance. New "shortest" subroutine. Changed lots of code
in other routines.
2014-03-31 Daniel Menendez <[email protected]>
* examples/02_simple_mopro/mopro: mopro generated grid
density for comparision.
* examples/02_simple_mopro: gnuplot files for plotting.
* src/tools_math.f90 (factorial): changed from recursive
to an implicit loop. An argument size checker is included.
* src/fields.F90: molly field initialization
* src/molly_private.f90: factorial instead of gamma.
No crystallographic to cartesian needed.
2014-03-31 Alberto Otero de la Roza <[email protected]>
* src/grd_atomic.f90, src/struct.f90: write the total, valence and
core number of electrons.
2014-03-30 Alberto Otero de la Roza <[email protected]>
* src/grd_atomic.f90: zero-psp atoms do not contribute to the core
density.
* src/xdm.f90: done with xdm.
2014-03-29 Alberto Otero de la Roza <[email protected]>
* src/fields.F90: fused(.)=.true. moved to getfieldnum.
* src/fields.F90: created the getfieldnum function to grab an
unallocated field number.
* src/fields.F90: created the goodfield function to check if a
field is usable.
* src/xdm.f90: started the xdm module. Not quite there yet.
2014-03-28 Alberto Otero de la Roza <[email protected]>
* src/fields.F90: finished taufromelf (not checked).
2014-03-27 Alberto Otero de la Roza <[email protected]>
* src/wien_private.f90, src/param.f90: created imag=(0d0,1d0) to
represent the imaginary unit i. Moved some of wien's code out of
the way.
* src/tools_math.f90: first version of the routine that generates
real solid harmonics.
* src/tools_math.f90: moved the transformation from cartesian to
spherical from elk_private to tools_math.
* src/tools_math.f90: the spherical harmonics generator (genylm)
moved from elk_private.f90 to tools_math.f90.
* src/yt.f90, src/bader.f90, src/integration.f90: moved the
integrated properties printout to integration, so yt and bader can
use the same code.
2014-03-26 Alberto Otero de la Roza <[email protected]>
* src/yt.f90, src/bader.f90: added keyword "fieldlist" to give a
list of grid maxima (or nuclei) and the integrable field value at
them.
* src/bader.f90, src/yt.f90: added the escher option to write a .m
file containing the positions of the grid maxima.
2014-03-17 Daniel Menendez <[email protected]>
* examples/02_simple_mopro/mopro: rhoplot of MoPro total density.
* examples/02_simple_mopro: rhoplot of core + valence density
using the Hansen--Coppens model.
* src/struct.f90 (struct_read_par): input cell parameters
transformed from angstroms to bohr.
* src/fields.F90: point coordinates for molly_rho2 are now
cartesian to be consistent. All unit cell atoms are charged after
calling molly_read_par.
* src/types.f90 (orb_sto, atom_multipolar): a new type for
holding parameters needed to build an orbital from STO linear
combination. The multipolar type now holds all the unit cell atoms
when it is fully initialized.
2014-03-07 Alberto Otero de la Roza <[email protected]>
* src/fields.F90 (fields_unload): added f()%dummy.
* src/critic2.f90: cleaned up 'uses'.
* src/makemake.sh: deleted old $(MODULE) dependency.
* doc/syntax.txt: added LOAD file.par.
* AUTHORS: added Daniel.
2014-03-06 Daniel Menendez <[email protected]>
* doc/user-guide.txt: crystal file.par and load file.par
added.
* doc/syntax.txt: added support to read the structure
from a <struct>.par file and load a field from the same
.par file (the value of the field has non physical sense
by now).
* src/tools_math.f90 (factorial): a function to calculate
the factorial.
* src/types.f90 (atom_multipolar, fields): a type to
contain Hansen-Coppens model data. The fields type is
now populated with variables needed to recontruct the
density from the multipolar model parameters.
* examples/02_simple_mopro: an example that reads the
structure of BTDMTTF-TCNQ from a .par file and then it
is exported to .xyz (bug: a few atoms are not represented
correctly).
* src/makemake.sh: added the molly_private.f90 module
to the dependency chain.
* dat/mopro/: includes parameters used by MoPro for
the Hansen-Coppens multipolar density description.
* src/critic2.f90: molly_private.f90 is now imported.
* src/struct.f90 (struct_read_par): new MoPro .par file reader.
* src/fields.F90 (type_molly): new type to handle MoPro fields,
and molly_private import.
* src/molly_private: new module designed to calculate the density
and its derivatives within the Hansen-Coppens model as implemented
in MOLLY/MoPro. Still empty.
2014-02-28 Alberto Otero de la Roza <[email protected]>
* src/critic2.f90: unload all keyword added.
2014-02-25 Alberto Otero de la Roza <[email protected]>
* src/autocp.f90 (cpreport): cell/cell concatenation in escher
output.
2014-02-24 Alberto Otero de la Roza <[email protected]>
* src/autocp.f90 (cpreport): fixed bug in the generation of the CP
positions in the escher output.
* src/struct.f90 (struct_read_qeout): fixed typo.
* doc/user-guide.txt: added a little note about CORE usage in grid
fields.
2014-02-05 Alberto Otero de la Roza <[email protected]>
* src/yt.f90, src/bader.f90: clean up.
* src/struct.f90: fixed problem with using the old H-M space group
label when reading from a cif file.
* dat/cif_core.dic: updated to the 2.4.3 version of the CIF core
dictionary (updated 2012-05-16).
2014-01-25 Alberto Otero de la Roza <[email protected]>
* src/struct.f90: deactivated set_cryscar in cube inputs.
2014-01-21 Alberto Otero de la Roza <[email protected]>
* src/bader.f90: finished first implementation, the output is
similar to YT.
2014-01-20 Alberto Otero de la Roza <[email protected]>
* src/bader.f90: not there yet.
* src/tools.f90: uniq and uniq1 are obsolete, removed.
* src/struct.f90, src/rhoplot.f90: fixed r/r' in vasp.
* src/critic2.f90 (critic): implemented max, min, sum, count, and
mean.
* src/rhoplot.f90 (rhoplot_cube): CUBE can now write CHGCAR-style
files.
* src/qtree.f90: fixed some symmetry problems.
* src/critic2.f90 (critic): added ENVIRON keyword.
* src/struct.f90 (struct): it is possible to do 'crystal POSCAR
POTCAR' now.
2014-01-19 Alberto Otero de la Roza <[email protected]>
* src/autocp.f90 (cpreport): completed escher output.
* src/escherplot.m: added. Plots the escher file created by
critic2.
* src/autocp.f90: added cpreport keyword. Modified critshell to
accept the number of shells.
* doc/syntax.txt: keywords in caps.
* src/yt.f90 (yt_integrate): small ws printout.
* src/autocp.f90 (autogrid): fixed some bugs
* src/struct.f90: cleaned up variables in wigner. Modified to
include normalization.
* src/nci.f90: fixed writing to * instead of uout.
* doc/user-guide.txt: fixed defaults in nciplot/cutoffs.
2014-01-18 Alberto Otero de la Roza <[email protected]>
* src/autocp.f90 (autogrid): first implementation, needs cleanup.
* src/struct.f90: re-written wigner. polyjoin
disappeared.
* src/yt.f90: removed yt_wigner. Using wigner from struct.f90
now.
* src/types.f90: implemented realloc2i.
* src/tools.f90: created uniqc--uniq a list of vectors in
cartesian coordinates.
* src/critic2.f90, src/autocp.f90: started autogrid.
2013-10-18 Alberto Otero de la Roza <[email protected]>
* src/nci.f90 (nciplot): fixed duplicity in grd0 call. Also, write
a cube file with the promolecular density (-pdens.cube).
2013-09-13 Alberto Otero de la Roza <[email protected]>
* src/yt.f90 (yt_integrate): print the atoms first.
* src/struct.f90: problem with trigonal primitive lattices in the
qe inputs.
* src/types.f90 (types): fixed bug in relloc2r.
2013-09-06 Alberto Otero de la Roza <[email protected]>
* src/yt.f90 (yt_integrate): handle the cases where the density is
negative (e.g. VASP slabs).
2013-09-05 Alberto Otero de la Roza <[email protected]>
* src/yt.f90 (yt_integrate): fixed bug in the matrix passed to
yt_wigner.
2013-08-29 Alberto Otero de la Roza <[email protected]>
* src/elk_private.f90: Jose Luis mod for elk 2.1.25 inputs.
* tools/elk_2.1.25_mod: Jose Luis mod to elk 2.1.25.
* src/yt.f90 (yt_integrate): added minimum eps to chi.
(yt_integrate): problems with mergesort -> I use quicksort again.
2013-08-23 Alberto Otero de la Roza <[email protected]>
* src/yt.f90 (yt_wigner): barycenter check not as strict.
* src/struct.f90 (struct_read_cube): cube is read even if it
contains ghost atoms.
* src/rhoplot.f90 (rhoplot_cube): bug in cube writing -- x0 was
nto converted to cartesian.
2013-08-01 Alberto Otero de la Roza <[email protected]>
* src/nci.f90: cube file1.xyz file2.xyz ... added.
* src/nci.f90: code restructured to make the logic clearer.
* src/struct.f90: crystal now accepts CHGCAR and CHG.
* README: adapted to pandoc.
* doc/user-guide.pdf: not in the repository (go online).
2013-07-25 Alberto Otero de la Roza <[email protected]>
* all: Makefile.in back in the repostitory.
2013-07-20 Alberto Otero de la Roza <[email protected]>
* doc/lstlocal.sty: keywords in uppercase.
2013-07-15 Alberto Otero de la Roza <[email protected]>
* src/fields.F90: added constants--pi, e and eps.
* README: added entry for libxc
* doc/user-guide.txt: added entry for libxc.
* all: error -> ferror to avoid clash with libxc.
* doc/libxc_funcs_2.0.1.txt: included--a list of the functionals
available in libxc, version 2.0.1.
* configure.ac: added --with-libxc configure option.
* src/fields.F90: added support for libxc in LOAD AS.
2013-07-10 Alberto Otero de la Roza <[email protected]>
* configure.ac: fixed AM_INIT_AUTOMAKE
* src/yt.f90: added NOATOMS and GATHER keywords. Gather maxima
using a distance criterion equal to 2.5 times the longest grid
step.
2013-06-17 Alberto Otero de la Roza <[email protected]>
* src/tools.f90 (mergesort): added. Thanks to J. L. Casals for
this routine.
* src/bisect.f90 (bisect_msurface), src/yt.f90 (yt_integrate),
src/autocp.f90 (sortcps): now use mergesort.
* examples/12_nci_thymine/thymine.incritic: simpler example.
* examples/11_nci_adipicacid/adipic_acid.incritic: simpler
example.
* src/grid1_tools.f90 (grid1_tools): much less strict cutoff for
contributions to promolecular density -> makes nci calculations
faster.
* src/nci.f90 (nciplot): fourier transform for the hessian
components plus sylverster's inertia law. The calculation of the
eigenvalue sign is much faster now.
(nciplot): NOCHK keyword added.
* doc/user-guide.txt: added friendly note regarding the use of
NCIplot on grids.
* src/grid_tools.f90: deactivated usecore for rhoat, lap and grho
derived grids.
(grid_hxx): added. Calculate the xx/yy/zz component of the
hessian.
2013-06-14 Alberto Otero de la Roza <[email protected]>
* README: added line in README for examples/.
* doc/syntax.txt: added missing entry in syntax.txt (normalize in
setfield).
2013-05-01 Alberto Otero de la Roza <[email protected]>
* critic2: hello, ChangeLog!