~aakhtar/siesta/spglib-inclusion : changes

~aakhtar/siesta/spglib-inclusion » Changes from revision 478

From Revision 478 to 459

Rev	Summary	Authors	Date
478	updates of interface layer f90 with spglib updates of interface layer f90 with spglib	matthieu verstraete	5 years ago
477	wrap spglib in CPP and clean code wrap spglib in CPP and clean code without -DSIESTA__HAS__SPGLIB the m_syms module is empty and not called upon the spglib_f03 is always compiled, but this is not a problem as the interfaces are simply defined, not used Have tried to run 1 test with and without the CPP directive, and it works	matthieu verstraete	5 years ago
476	changed stop to die for siesta compatibility changed stop to die for siesta compatibility	matthieu verstraete	5 years ago
475	Update output formatting for symops Update output formatting for symops	matthieu verstraete	5 years ago
474	merged trunk merged trunk	matthieu verstraete	5 years ago
473	partition sym routines and new namespace partition sym routines and new namespace new version of f2003 interface to spglib, and m_syms for siesta specific stuff calls to symmetrization routine are now in state_analysis.F90	matthieu verstraete	5 years ago
472	started integration of irreducible k-point generator from sp... started integration of irreducible k-point generator from spglib. Not done yet	matthieu verstraete	5 years ago
471	updated to latest master branch of spglib and fixed interfac... updated to latest master branch of spglib and fixed interface painfully	matthieu verstraete	5 years ago
470	working version of spglib interface with latest trunk merged... working version of spglib interface with latest trunk merged. I have moved the calls to siesta_init and anyone using the module syms should have access to the symops. There is also a fort2008 interface from spglib which is nice and complete, I may move to that in the future	matthieu verstraete	5 years ago
469	merged in trunk - now lets see if anything compiles merged in trunk - now lets see if anything compiles	matthieu verstraete	5 years ago
468	checked a bunch of conventions for more complex space groups... checked a bunch of conventions for more complex space groups. PResent favorite tough case is 185 P6_3cm	mverstra	9 years ago
467	added xa and fa symmetrizers in constr.f90 + helper routines... added xa and fa symmetrizers in constr.f90 + helper routines in syms.f90	mverstra	9 years ago
466	make printing method in module syms make printing method in module syms	mverstra	9 years ago
465	missing clean feature for spglib too missing clean feature for spglib too	mverstra	9 years ago
464	build system stuff has been hacked - change ad libitum if yo... build system stuff has been hacked - change ad libitum if you do not like the philosophy= keep the targz and do all of the build in a single makefile step	mverstra	9 years ago
463	included spglib sources - BSD license should be fine with SI... included spglib sources - BSD license should be fine with SIESTA	mverstra	9 years ago
462	Improved MPI version of siesta as a subroutine (J.M.Soler) Improved MPI version of siesta as a subroutine (J.M.Soler) * The MPI version of fsiesta now creates a directory for each siesta process, and writes in it all output and continuation files * New example Util/SiestaSubroutine/ProtoNEB/ added: Util/SiestaSubroutine/ProtoNEB/ Util/SiestaSubroutine/ProtoNEB/NH3-point01.fdf Util/SiestaSubroutine/ProtoNEB/NH3-point02.fdf Util/SiestaSubroutine/ProtoNEB/NH3-point03.fdf Util/SiestaSubroutine/ProtoNEB/NH3.fdf Util/SiestaSubroutine/ProtoNEB/Src/ Util/SiestaSubroutine/ProtoNEB/Src/Makefile Util/SiestaSubroutine/ProtoNEB/Src/protoNEB.F90 modified: Src/fsiesta_mpi.F90 Util/SiestaSubroutine/README	Jose M. Soler	9 years ago
461	%files added to Util/JobList options (J.M.Soler) %files added to Util/JobList options (J.M.Soler) added: Util/JobList/Examples/Ice/dummyFile modified: Util/JobList/Examples/Ice/iceChecks.jobs Util/JobList/README Util/JobList/Src/jobList.f90	Alberto Garcia	9 years ago
460	New GGA and VDW functionals (M.Fritz & J.M.Soler) New GGA and VDW functionals (M.Fritz & J.M.Soler) * Added 4 GGA functionals by Capelle et al Refs: L.S.Pedroza et al, PRB 79, 201106 (2009) and M.M.Odashima et al, J. Chem. Theory Comp. 5, 798 (2009) * Added 2 VDW-DF functionals of V.R.Cooper, PRB 81, 161104(R) (2010) K. Berland and P. Hyldgaard, PRB 89, 035412 (2014) * Fixed PW91 and BLYP GGA functionals * Corrected a minor bug in vdwxc.F90 (parameter nq->mq) * Updated and extended XC testers * Added some test outputs in SiestaXC/Testers/Reference * m_timer.F90 added to SIESTA_SRCS in SiestaXC/makefile (+ fix syntax error in Pseudo/atom/pxf.F90) (+ increase patch level in Pseudo/atom/version.h) added: Docs/gga.CHANGES Src/SiestaXC/Testers/Reference/ Src/SiestaXC/Testers/Reference/test1.out Src/SiestaXC/Testers/Reference/test2.out Src/SiestaXC/Testers/Reference/test3.out Src/SiestaXC/Testers/Reference/test4.out Src/SiestaXC/Testers/test6.f90 Src/SiestaXC/Testers/test6.m renamed: Src/SiestaXC/Testers/test2.f90 => Src/SiestaXC/Testers/test2.F90 modified: Docs/siesta.tex Pseudo/atom/Docs/atom.tex Pseudo/atom/pseudoXML.f Pseudo/atom/pxf.F90 Pseudo/atom/velect.f Pseudo/atom/version.h Src/SiestaXC/Testers/makefile Src/SiestaXC/Testers/test1.f90 Src/SiestaXC/Testers/test3.F90 Src/SiestaXC/Testers/test4.F90 Src/SiestaXC/Testers/test5.f90 Src/SiestaXC/atomxc.F90 Src/SiestaXC/cellxc.F90 Src/SiestaXC/ggaxc.f Src/SiestaXC/ldaxc.f Src/SiestaXC/makefile Src/SiestaXC/siestaxc.F90 Src/SiestaXC/vdwxc.F90 Src/SiestaXC/vv_vdwxc.F90 Src/SiestaXC/xcmod.f90 Src/atom.F Src/xc.f Src/SiestaXC/Testers/test2.F90	Alberto Garcia	9 years ago
459	Fix bug when reading spin-polarized deformation charge Fix bug when reading spin-polarized deformation charge When reading a spin-polarized deformation charge (in netCDF form) the added atomic-superposition charge was too large by a factor of two. modified: Src/dhscf.F	Alberto Garcia	10 years ago

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