~albertog/libgridxc/no-globals : changes

~albertog/libgridxc/no-globals » Changes from revision 36

From Revision 36 to 17

Rev	Summary	Authors	Tags	Date
36	Update some test programs for xc_handle idiom Update some test programs for xc_handle idiom	Alberto Garcia		5 years ago
35	Sync to trunk-42 [v4 logic] Sync to trunk-42 [v4 logic]	Alberto Garcia		5 years ago
34	Merge fortran-standards branch from Nick Merge fortran-standards branch from Nick	Alberto Garcia		5 years ago
33	Sync to trunk-40 Sync to trunk-40	Alberto Garcia		5 years ago
32	Sync to main development + support libxc v4 Sync to main development + support libxc v4 The sync was complemented by code to support libxc v4, including makefile logic for a new automatic preprocessing symbol -DLIBXC4.	Alberto Garcia		5 years ago
31	Create a xc_t type to hold XC information Create a xc_t type to hold XC information Functional info is now carried through an opaque handle of type xc_t (in xcmod). Some tests have not yet been adapted. More work is needed to remove saved variables in cellxc.	Alberto Garcia		7 years ago
30	Enhance the libxc interface Enhance the libxc interface The "setxc" suite has been extended: - A new routine setxc_libxc_ids provides a simpler interface to setxc when the libxc codes are known. For example: call setxc_libxc_ids(2,[101, 130]) sets up PBE exchange and correlation. - New extended "author" string codes for libxc functionals of the form LIBXC-NNNN-SYMBOLIC_NAME where the symbolic name is optional if NNNN is a valid libxc code, or is used to determine the code if NNNN is zero. So: LIBXC-0101 LIBXC-0000-GGA_X_PBE are valid specifications for PBE exchange. The 'setxc' internal structures hold the actual libxc code in the numeric field.	Alberto Garcia	libgridxc-0.7.0	7 years ago
29	Make 'comm' argument mandatory in MPI version Make 'comm' argument mandatory in MPI version This change will trigger an error if a serial version of the library is used in a MPI program, or viceversa. Update Testers/makefile to discover whether a serial or parallel version of the library is used. modified: Testers/makefile src/gridxc_config.F90	Alberto Garcia	libgridxc-0.6.1	7 years ago
28	Make the building system more robust and streamlined Make the building system more robust and streamlined VPATH mechanism LIBXC support MPI support removed: extra/lib-arch.mpi.make extra/serial-lib-arch.make gridxc.mk added: extra/fortran.mk extra/libxc.mk src/config.sh src/gridxc.mk.in renamed: src/Testers/ => Testers/ modified: 00_README Testers/makefile src/MPI_instr/Makefile src/MPI_instr/mpi_instr.f90 src/gridxc_config.F90 src/ldaxc.F src/makefile	Alberto Garcia		7 years ago
27	Fix inconsistency in libxc interface for combined functional... Fix inconsistency in libxc interface for combined functionals This fixes bug lp:1587887	Alberto Garcia		7 years ago
26	Apply minimum-density fix for nc case Apply minimum-density fix for nc case Thanks to Ramón Cuadrado for the fix in ggaxc.F	Alberto Garcia		7 years ago
25	Fix MPI issue of redundant interfaces Fix MPI issue of redundant interfaces An obscure problem with ambiguous generic interfaces has been solved by using a new file 'mpi__include' which exports only a reduced set of mpi symbols.	Alberto Garcia		7 years ago
24	Update building mechanism Update building mechanism - New subdirectory 'src'. - Simple 'install' target for local installation. - Updated README file. - New gridxc.mk symbol file.	Alberto Garcia		7 years ago
23	Update license file Update license file	Alberto Garcia		8 years ago
22	Updated sorting routine Updated sorting routine	Alberto Garcia		8 years ago
21	Update interpolation module Update interpolation module	Alberto Garcia		8 years ago
20	Use package-specific module names in MPI_instr Use package-specific module names in MPI_instr If a program uses several versions of the MPI interfaces, the first appearing in the linking list will be used for everything. This causes problems for package-specific functionality. The modules in MPI_instr are now renamed at the time the 'generate.sh' script is run.	Alberto Garcia		8 years ago
19	Revamped the timer interface Revamped the timer interface Removed the internal timer framework, as it was not really needed in its full glory. If cellxc timing information is needed in the future to fine-tune the load-balancing mechanism, it should be handled in a more light-weight manner. Internal timings are passed over to the calling program through the 'gridxc_timer_' calls. The MPI subsystem is instrumented for timing also. It calls also the gridxc_timer_ routines if 'time_mpi_calls' is set in 'gridxc_init'.	Alberto Garcia		8 years ago
18	Remove 'comm' arg from moreParallelSubs routines Remove 'comm' arg from moreParallelSubs routines It came after some optional arguments, which might have confused compilers. This fixes an obscure bug.	Alberto Garcia		8 years ago
17	Make 'interpolation' local to mesh1d Make 'interpolation' local to mesh1d	Alberto Garcia		8 years ago

Older »