~siesta-pseudos-bases/siesta/trunk-psml : changes

~siesta-pseudos-bases/siesta/trunk-psml » Changes from revision 608

From Revision 608 to 589

Rev	Summary	Authors	Tags	Date
608	Provide an example arch.make for the ESL bundle Provide an example arch.make for the ESL bundle	Alberto Garcia		4 years ago
607	Enable GRID_SP option, and enhance configurability of arch.m... Enable GRID_SP option, and enhance configurability of arch.make * The 1d FFT package (in Src/m_fft_gpfa.F) has been enhanced to provide single-precision interfaces. This, coupled with the use of libgridxc versions >= 0.9.3, will enable the use of single-precision grid arrays (with the compilation preprocessing option -DGRID_SP). Due to name clashes with an internal libgridxc module, the actual fft module has been renamed to gpfa_fft. * The new interfaces in the gpfa_fft wrapper module in m_fft_gpfa apparently lead to more stringent compiler checks of the structure of passed arrays in client code. Hence, some changes have had to be made in a few routines. Some of them involve the use of c_loc/c_f_pointer functionality from the iso_c_binding module, and some others simply involve the explicit specification of array bounds. * The new arch.make structure, with more configurability, has been extended to the GRID_SP case, and documented more fully. Now there are better examples (Obj/gfortran-config.make and Obj/gfortran-multiconfig.make). The latter should be used with modern (Gitlab-released) versions of libgridxc. The only difference boils down to the internal structure of the libgridxc installation directory.	Alberto Garcia		4 years ago
606	Sync to trunk-778 Sync to trunk-778	Alberto Garcia		4 years ago
605	Sync to trunk-776 (notably nc/soc wavefunction support) Sync to trunk-776 (notably nc/soc wavefunction support)	Alberto Garcia		4 years ago
604	Sync to trunk-760: Fix allocation for Bessel orbitals Sync to trunk-760: Fix allocation for Bessel orbitals	Alberto Garcia		5 years ago
603	Sync to trunk-759 (streamline use of bsc-cellxc) Sync to trunk-759 (streamline use of bsc-cellxc)	Alberto Garcia		5 years ago
602	Sync to trunk-758 (kb projs block; n pol fix) Sync to trunk-758 (kb projs block; n pol fix)	Alberto Garcia		5 years ago
601	Fix for corner case in 'n' assingment for polarization orbit... Fix for corner case in 'n' assingment for polarization orbital Fall back to checking the valence ground state quantum numbers.	Alberto Garcia		5 years ago
600	Sync to trunk-756 (pol orbs; spin options logic; eta vals in... Sync to trunk-756 (pol orbs; spin options logic; eta vals in TS/TBT...) * More robust logic for detection of the proper 'n' quantum number for polarization orbitals. * More robust logic for the determination of the number of KB projectors per l.	Alberto Garcia		5 years ago
599	Sync to trunk-755 Sync to trunk-755 (Note that full F2003 compliance is still pending for this branch's new code)	Alberto Garcia		5 years ago
598	Sync to trunk-744 Sync to trunk-744	Alberto Garcia		5 years ago
597	Add psml2psf converted. Design xc extensions to psf Add psml2psf converted. Design xc extensions to psf A converter program is available in Pseudo/converters/psml2psf. In order to cover all the xc functionals enabled by PSML, a simple extension (backward compatible) to the psf format has been designed: a packed libxc code is added at the end of the first line of the psf file.	Alberto Garcia		5 years ago
596	Fix a race condition in multi-threaded compilation Fix a race condition in multi-threaded compilation The routine 'semicore_info_froyen' depends on $(NCPS). In multi-threaded compilations a race condition might develop. (Thanks to Javier Junquera)	Alberto Garcia		5 years ago
595	Sync to trunk-710: fixed electrode options Sync to trunk-710: fixed electrode options	Alberto Garcia		5 years ago
594	Siesta-PSML-R1 release Siesta-PSML-R1 release	Alberto Garcia	siesta-psml-R1	5 years ago
593	Sync to trunk-709: new DOS kpoint options Sync to trunk-709: new DOS kpoint options	Alberto Garcia		5 years ago
592	Add README_PSML file. Update manual Add README_PSML file. Update manual	Alberto Garcia		5 years ago
591	Non-perturbative polarization option. Assorted clarification... Non-perturbative polarization option. Assorted clarifications The default perturbative polarization scheme can be changed to another in which polarization shells are promoted to 'first-class' shells. This could be done explicitly in the PAO.Basis block, but now it can be applied in cases where a compact (i.e. 'DZP') basis specification is used, or even to cases in which a PAO.Basis block with 'P' options is used. While simple perturbative polarization seems to give better results (in terms of final energy), one motivation for the new option has been to cover cases in which the code mis-behaves. This happens for (Hamann) pseudos with only s and p pseudopotential channels, and with (at least) an 's' semicore shell. This work has led to other clarifications throughout the basis-set specification code. Among them: - Set lmxo always to the maximum l of the basis orbitals When perturbative polarization orbitals are present, the maximum l reported for the basis set (lmxo) could sometimes be underestimated (only the 'working' shells were taken into account). Now lmxo is set always to the real maximum. In case a highest-l shell is 'empty', it is reported as a polarization orbital. - Improve the reporting of polarization relationships. - Improve the defaults for the 'nonodes' basis-set generation option. - Fix the Util/Genbasis code.	Alberto Garcia		5 years ago
590	Sync to trunk-707: diagg with auxcell, etc Sync to trunk-707: diagg with auxcell, etc	Alberto Garcia		5 years ago
589	Sync to trunk-706: .ion and FA/FC precision, TS fixes, kgrid... Sync to trunk-706: .ion and FA/FC precision, TS fixes, kgrid as list	Alberto Garcia		5 years ago

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