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ChangeLog
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==============================================================================
========= ChangeLog for ATOMPAW v4.x =========
==============================================================================
11/2020 -- MT,FJ added LDA-1/2 potential
11/2020 -- MT: introduce std I/O variables
11/2020 -- MT: change input reading design
06/2019 -- MT,FJ,NH: overlap>0, core kinetic
12/2018 -- MT: modified abinitinterface pbesol
09/2018 -- NH: check for positive xc argument
07/2018 -- MT: fixed some libxc issues
05/2018 -- NH: mod. abinitinterface, other updates
03/2018 -- MT: enabled libxc4
01/2018 -- NH: Dirac solver available for graphatom
09/2017 -- MT: LibXC C API now used + libXC detection improved
12/2016 -- NH: Finite-Nucleus fixed for DFT
02/2016 -- MT: Improved configuration script; added Mac compatibility
added command line option --version
07/2015 -- NH: Minor changes to graphatom; allowing core hole
06/2015 -- NH: partial libxc access for PWscf
05/2015 -- MT: improved xml output for abinit
12/2014 -- NH: fixed PBEsol for PWscf
11/2014 -- NH: added socorro output option
08/2014 -- NH: Added exchange core-valence terms
07-07-13 -- MT: Re-introduce "build system" (from v3.1.x)
Now standard "configure;make" procedure is available
07-06-13 -- MT: Transfer all changes appeared between v3.0.1.9 and v3.1.0.0
07-06-13 -- MT: Cleaning, memory leak eradication
07-05-13 -- MT: Transfer all corrections and cleaning introduced between
v2.0 and v3.0.1.9 (not yet finished)
04-23-13 -- In order to make programming/testing easy,
Natalie made the following changes: (internal reference try30)
1. kept pkginfo.f90 static
2. Makefile does not link libxc_mod.F90 and commented all
references to it in abinitinterface.f90 for testing purposes
3. Made changes to abinitinterface.f90 to reflect slightly changed
datastructures in atomdata.f90 -- does not yet work for hf
4. Tried to impliment clean up routines such as DestroyPAW;
but these may not be complete
5. Load and save functions need to be updated.
They are useful if the atomic calculations take a long time
to converge. As written they take a command line argument.
Perhaps not needed??
6. No testing of the scalar relativistic case has been done,
and no provisions for scalar relativistic with Hartree-Fock
are implemented.
7. README file is not up to date
8. Changed options for output with keywords or index numbers
(for backward compatibility).No dataset output is generated
by default. The WRITE_XML subroutine skeleton is currently
in atompaw_report.f90 module.
9. Tried to remove excess output so that in "EXPLORE" mode the
output file is not overwhelming -- but more should be removed.
10. Many functions checked for consistency with 3.0.1.9
-- but details need further attention...
==============================================================================
========= ChangeLog for MODATOMPAW (a modified version from v2.0) =========
==============================================================================
03-30-08 -- tested removal of CoreShift from gradient residue
03-31-08 -- removed CoreShift from data structures
04-14-08 -- Try adding shift correction term and restructuring the
iteration loops
04-23-08 -- Removed zero constrant from optimization and reinstated
AdjustV
04-24-08 -- Play with function for AdjustV, add iteration loop to find
Vxcore in Frozencore case, removing CoreShift
04-28-08 -- Fix Vxvale & Vxcore according to notes. For frozencore
case FCPot%rvx holds r*Vxvale and HSZ%rVxcore must be added
to form correct Hamiltonian potential
06-09-08 -- Attempt to adjust match point to stablize solutions for Row 3
elements
11-26-08 -- From version with Xiao's Colle Salvetti code which is not
yet quite working; fixing some compatibility with old LDA
12-24-08 -- Start to add atompaw functions back in
01-02-09 -- atompaw functions up to unscreening are back in code. Attempted
an alternative method of partitioning Vx into core and valence
contributions which unfortunately lead to a dead end. Added
capability of dumping/loading all-electron results to speed
up PAW part, controlled with argument. Also added possibility
of adjusting lineargrid mesh.
03-28-09 -- Attempt to impose projector orthogonality constraints for multiple
projector per channel case
04-09-09 -- Revert to simple iteration procedure
05-14-09 -- Start to program SVD grid method
05-21-09 -- Modify inhomogeneous equation solvers; assume non-singular
behavior at origin for all l.
06-29-09 -- Modify setcore to first find Vxcore and then iterate a few times
with Vxvale
07-06-09 -- Modified frozencore energy so the core-valence contribution
of exchange energy is given by
\int d^3r Vx^{core}(v)*\rho_{vale}(r)
08-26-09 -- Version of code without inter-state orthogonalization (again).
09-24-09 -- Copied code from directory
/home/natalie/EL4/developcode/EXXatompaw/OEP+HF_PAW/NoOrthog_PAW
in order to start programming Hartree Fock part
12-28-09 -- HF portion including unbound states (not orthogonalized) working
plausibly
05-21-10 -- Fixed loggrid grid so that n=2001 is fairly close to CFF results
in Hartree Fock. Introduce new update scheme for EXX
07-08-10 -- KLI scheme sort of demonstrated for all-electron case; Restart
programming for PAW version.
10-06-10 -- Modified HF code to include node counting in order to stabilize
solutions.
01-22-11 -- Added new keywords and data for Core-electron output in HF/KLI
calculations.
07-04-11 -- Add keyword 'LOCALIZEDCOREEXCHANGE" to indicate that
\tilde{psi}_c == 0.
==============================================================================
========= ChangeLog for older versions of ATOMPAW (v1.x, v2.x, v3.x) =========
==============================================================================
8-25-01 -- Version tested in ~/pgmwork/atompawwithatompaw
8-25-01 -- Changed the Broyden iteration scheme with an
Anderson Mixing module similar to that used in
pwpaw.
8-25-01 -- Replaced the exchange-correlation module with one
that can either calculate the LDA (Perdew-Wang)
or GGA (Perdew-Burke-Ernzerhof) as contolled by
the keywords 'LDA-PW' or 'GGA-PBE', respectively.
Currently, only those keywords work properly.
Other LDA or GGA forms could easily be added.
11-05-01 -- Corrected Cp solver in bsolvtphi -- converges
for more cases
12-12-01 -- Corrected infinite loop problem in fcsepatom
12-13-01 -- Replaced density convergence test with
criterion based on onset of fluctuations
01-08-02 -- corrected small error in fcsepatom.f90
05-09-02 -- Made minor change to excorpbe.f90 in order
to make the gradient term more stable
following suggestion of Ryan Hatcher and
also added symmetrization of VHartree
terms following email discussion with
Francois Jollet
08-03-02 -- Made minor change to frozencore pgm; simplified
output to report only total energies and
differences between total energies; fixed bug
to allow calculation of configurations with
zero valence electrons
10-27-02 -- Changed TPHI output for LCAO functions to ensure
finite range. Each TPHI is modified within the
range 6 < r < 10 bohr according to
( sin(Pi*(r-rstart)/delta) )^2
TPHI(r)*(--------------------------)
( (Pi*(r-rstart)/delta) )
where rstart=6, delta=rend-rstart, rend=10.
Note that the TPHI functions are not normalized.
01-10-03 -- Changed ftprod.f90 to reflect TPHI truncation. Also
introduced slight changes to make code compatible
with absoft compiler.
07-09-03 -- Changes by Francois Jollet and Marc Torrent for
compatibility with Abinit code. Also made the
calculation of vlocfac automatic for setting it
for aligning the valence s orbital as the local
potential. (If input sets |vlocfac| > 10^-7,
the set value is kept.) Additional programing
changes to gradually "modernize" the code were made,
but since this is a very daunting task, we quit
before breaking something.....
08-05-03 -- Tested code with intel 7.1 compiler, using ATLAS
http://math-atlas.sourceforge.net/ library for
blas. Compilation with intel or absoft facilitated
with script:
makescript (intel or absoft) (atompaw or
frozencore or clean)
Need to edit make.intel or make.absoft files
for proper library locations and compiler flags.
04-30-04 -- Revised atompaw to use modern Fortran 90 structures
and to allow for new scheme for constructing Vloc
(see NewatompawNotes.tex, NewatompawNotes.pdf)
07-13-04 -- "Modernized" program structure and introduced new options
for vloc based on norm-conserving pseudopotential
for l > lmax (largest l for projectors).
10-20-04 -- minor improvement to GGA algorithm
12-31-04 -- introduced core tail function to take into account
frozen core density which extends beyond rc
01-03-05 -- implemented PAW-XML output according to the
[email protected] project
http://www.fysik.dtu.dk/campos/atomic_setup/paw_setup.html
01-08-05 -- using Alan Tackett's xmlword.f90 and xmlstrings.f90
wrote xmlpaw.f90 to scan [atom].xml file and
create [atom].atomicdata.fromxml file which compares
very closely to original [atom].atomicdata file
09-13-05 -- Found slight error in pseudo.f90 in character length
of PAW%Vloc_description (should be 256). Also note
that some compilers differ enough to change the
the value of PAW%irc by +- 2, which seems not
to make a significant difference in the end results.
12-20-05 -- Implemented option to construct basis and projector
functions based on David Vanderbilt's ultra-soft
pseudopotential paper PRB 41, 7892 (1990)
Requires input of r_i < r_c for each basis function.
01-17-06 -- Corrected XLM output for kinetic energy to be
Hartree Units (Thanks to Marc Torrent)
01-22-06 -- Added VLOCION output to atomicdata file -- form of
ionic local potential needed by abinit, not used by
pwpaw
01-23-06 -- Added INITOCC output to atomicdata file -- used by
abinit, perhaps could be used by pwpaw; indicates
initial occupancies of valence basis functions
04-21-06 -- Noticed that atomicdata file contains spurious
values of Hartree matrix elements; these have
now been removed.
05-22-06 -- Revised pgm to accept either linear grid (default)
or logarithmic grid (need to add keyword to
second input line in quotes for example:
'PW-LDA loggrid' or
'PBE-GGA loggrid')
Grid parameters are hard coded -- may need to be
adjusted.
06-10-06 -- worked with Marc Torrent to validate Atompaw2abinit
interface and allowed for optional input of
number of grid points. Thus the second line
of the code can read
PW-LDA loggrid 1001
for example if 1001 loggrid points are desired.
For a linear grid, the input is as before and
the number of points is fixed.
06-14-06 -- Corrected xml portion to be consistent with FSATOM
standard on website
http://dcwww.camp.dtu.dk/campos//pawxml/pawxml.xhtml
Note: consequent line lengths too long for absoft
compiler
Also note that in order to output input data to
xml file, pgm takes an input argument of the input
file name. For example if the input file is
called Fe.input, the call would be
atompaw Fe.input<Fe.input>&output&
Note: the xml reading routines have not be updated.
06-29-06 -- Implemented possibility of scalarrelativistic
treatment, following the second order form
the Dirac equation given by Shadwick, Talman,
and Normand, Comp. Phys. Comm. 54 95-102 (1989),
averaging over kappa for a given l. In this case
the second input line would read
PW-LDA loggrid 1001 scalarrelativistic
It is not advisable to use a linear grid for
the scalarrelativistic case. Also note that at the
moment, there is no adjustment to the exchange
functional for relativistic effects.
07-05-06 -- Corrected several bugs thanks to Marc Torrent
07-07-06 -- Several corrections from Jens jorgen Mortensen and
Marc Torrent; added capability to use Gaussian
shape for compensation charge as suggested by
Peter Bloechl (see comments at the beginning of
atompaw.f90). Simplified keywords and options
according to preferred schemes, however, old
keywords still work.
08-30-06 -- Added new code for additional options written by
Marc Torrent.
09-04-06 -- With Xiao Xu's help, found error in scalarrelativistic
mode with GGA, although LDA gives reasonable results.
Because of the sensitivity of the GGA to gradients
of the density, the GGA option is currently
disabled for the scalarrelativistic mode.
09-05-06 -- Introduced output for single-center self-energy
estimate to be used in pwpaw from [atom].scself
09-18-06 -- Corrected BUG in GGA equations for vxc found by
Marc Torrent. Also replaced scalar-relativistic
solver with program adapted by Marc Torrent and
Francois Jollet from USPS pgm of David Vanderbilt
based on two coupled first order differential
equations. Previous version, based on second order
differential equation from formalism of Shadwick,
Talman, and Norman, Comp. Phys. Comm. 54, 95-102
(1989) found to be unstable. Even with the
new code, we find it necessary to use a low-order
derivative formula -- "simplederiv" to evaluate
the gradients for GGA in the scalarrelativistic mode.
09-26-06 -- Introduced option for scalar-relativistic mode for
replacing point nucleus with a Gaussian. Effectively
replacing the nuclear potential of 2*Z/r with
2*Z*erf(r/R)/r, where the size parameter R in
bohr units is given by 2.9*10^(-5)*Z^(1/3), as
given by a simple nuclear model in old texts. This
option is activated with "finite-nucleus" keyword.
For this to work, it is necessary to choose an
adequate number of grid points within the finite
nucleus.
10-14-06 -- Improved stability of boundsch and boundsr following
problem identified by Ping Tang. When solver
fails wavefunction is replaced by a suitable
hydrogen-like solution. This does not always help.
For the case of Mn in the 3d7 4s0 configuration,
the calculation fails with a linear grid, but
works well with the logarithmic grid.
11-30-06 -- Many new options introduced by Marc Torrent.
12-13-06 -- NAWH corrected bug found by Marc Torrent which effects
charged ions. Pgm should now work for charged ions.
12-21-06 -- Marc Torrent & NAWH completed testing (of course there
always may be more bugs). This version is
designated as version 2.0.
02-16-07 -- Corrected problem for Vanderbilt-style projectors
with pseudowavefunction rcl<vloc_rc. This
version designated as version 2.1.
08-25-07 -- Marc Torrent introduced option control grid better and
to output pseudodensity for future work in abinit.
New options are:
Gridsize (specify total number of grid pts. with
default maximum range)
Gridsize rmax (specify total number of grid pts with
maximum range of rmax)
Gridsize rmax rmatch (specify number of grid pts
between 0 and rmatch; continue grid to rmax)
05-05-10 -- Minor corrections found by Marc Torrent concerning
initialization and allocation
Also introduce additional abinit-compatible vloc
which DOESNOT include nhat density in VXC which
is now output in [].atomicdata using
keyword VLOCION_NOHAT
05-11-10 -- Additional changes by Marc Torrent to allow USEXCNHAT
option within abinit
06-17-10 -- Yann Pouillon and Marc Torrent changed code to be
compabible with standard GNU. Natalie Holzwarth
added pwscfinterface.f90 to output UPF file for
use with PWscf which is not working yet.
08-02-10 -- NAWH added grid interpolation in order to make
pwscfinterface.f90 work properly with PWscf code.
Cubic splines from DeBoor's web site are used.
09-20-10 -- MT added routine for complex objects clean destruction
in order to avoid memory leaks
09-20-10 -- MT added new input keyword 'logderivrange'
(to be put on second line of input file)
This allows to change range and number of points
used to plot logarithmic derivatives
09-20-10 -- MT added abinitinterface.f90 file
Atompaw2Abinit tool is now integrated in AtomPaw
10-07-10 -- MT added printing of core WF for Abinit
10-13-10 -- MT added external LibXC support
(http://www.tddft.org/programs/octopus/wiki/index.php/Libxc)
10-04-11 -- MT added output of version number
01-22-11 -- NAWH made small corrections suggested by J. Zwanziger
and fixed linsol and minverse in globalmath.f90
for better compatibility with compilers as suggested
by Marc Torrent and Xavier Gonze.
06-21-13 -- MT+FJ New XML output routine