~albertog/siesta/4.0-semic-pol-fix : changes

~albertog/siesta/4.0-semic-pol-fix » Changes from revision 599

From Revision 599 to 580

Rev	Summary	Authors	Tags	Date
599	Update manual. Extend 'assumed rc' feature to contraction fa... Update manual. Extend 'assumed rc' feature to contraction factors	Alberto Garcia		5 years ago
598	Improve output of basis specification Improve output of basis specification Change misleading 'n=' prefix by 'i=' (it is simply an enumeration) and add a proper symbolic nl identifier at the end of the line.	Alberto Garcia		5 years ago
597	Document the underlying problem. Update old_atmfuncs::cnfigf... Document the underlying problem. Update old_atmfuncs::cnfigfio	Alberto Garcia		5 years ago
596	Simpler and less intrusive fix for semicore+polorb case Simpler and less intrusive fix for semicore+polorb case Only cnfigtb is modified. In old_atmfuncs, a more robust method is used to get the correct n in 'cnfigfio'. Nkbl is properly updated.	Alberto Garcia		5 years ago
595	Attempt to fix the 'missing KB' issue for Ti and similar cas... Attempt to fix the 'missing KB' issue for Ti and similar cases EXAMPLE: Consider Ti. 3s2 3p6 3d2 4s2 4p0* 4p0* is a polarization orbital, and has to live with 3p6, which is a semicore orbital. The "ground state configuration" reported by the atomic routines is: 4s2 3p6 3d2 4f0 (that is, 3p6 is a "valence" orbital) -- If we specify a full PAO.Basis block (as in the BaTiO3 test in the Siesta distribution): Ti 5 1.91 n=3 0 1 E 93.95 5.20 5.69946662616249 1.00000000000000 n=3 1 1 E 95.47 5.20 5.69941339465994 1.00000000000000 n=4 0 2 E 96.47 5.60 6.09996398975307 5.09944363262274 1.00000000000000 1.00000000000000 n=3 2 2 E 46.05 4.95 5.94327035784617 4.70009988294302 1.00000000000000 1.00000000000000 n=4 1 1 E 0.50 1.77 3.05365979938936 1.00000000000000 everything is OK as we spell out all the shells we want. -- However, if we mark 4s as "polarizable" and leave out the 4p shell: Ti 4 1.91 n=3 0 1 E 93.95 5.20 5.69946662616249 1.00000000000000 n=3 1 1 E 95.47 5.20 5.69941339465994 1.00000000000000 n=4 0 2 E 96.47 5.60 P 1 # --- P 1 added HERE 6.09996398975307 5.09944363262274 1.00000000000000 1.00000000000000 n=3 2 2 E 46.05 4.95 5.94327035784617 4.70009988294302 1.00000000000000 1.00000000000000 then (apart from the "n" cosmetics in the .ion file) the program does not identify 3p as a "semicore state", and thus it does not generate two* KB operators for l=1. This fix is quite ad-hoc, touching the code in several places, and changing low-level variables (cnfigmx and nsemic), so I am not too happy about it. Note also that there is still some debugging output.	Alberto Garcia		5 years ago
594	Enable short-hand for entering rc information in PAO.Basis b... Enable short-hand for entering rc information in PAO.Basis block If the number of rc's for a given shell is less than the number of 'zetas', the program will assign the last rc value to the remaining zetas, rather than stopping with an error. This is particularly useful for Bessel suites of orbitals. A new test (Tests/bessel-rich) exemplifies this, and the previous patches' Bessel extensions.	Alberto Garcia		5 years ago
593	Extend and clarify the handling of Bessel floating orbitals Extend and clarify the handling of Bessel floating orbitals For Bessel floating orbitals different 'zetas' correspond to progressively excited states (more nodes) for a given l. A user might want to reproduce the basis coverage of a given 'nl' shell with a suite of bessel functions with increasing number of nodes, using the 'zeta' mechanism. Up to now, it was only possible to do this for a single 'n' for each l, and the 'n' quantum number specified by the user in the (compulsory for Bessel orbitals) PAO.Basis block was ignored. This patch enables the specification of multiple 'nl' shells for the same l, and keeps the user's choice for the 'n' quantum number in the output files of the program (.ion, .PDOS, etc).	Alberto Garcia		5 years ago
592	Add better info for Bessel states Add better info for Bessel states * Include the atomic label in header output. * Warn about internal 'n' quantum number changes.	Alberto Garcia		5 years ago
591	Fix 'n' quantum number for high-l polarization orbitals Fix 'n' quantum number for high-l polarization orbitals When a polarization orbital had angular momentum l greater than the rest of the the basis, its associated principal quantum number n was off (it was set to the polarized shell's n). This error affected the metadata in the .ion files, the wavefunction files, and the PDOS file, so some analysis operations might have failed to take into account those orbitals if they were requested explicitly (e.g., a COOP calculation with 'O_3d' symbols might show the bug; but not one with 'O_d' or 'O').	Alberto Garcia		5 years ago
590	Fix n quantum number of polarization orbitals Fix n quantum number of polarization orbitals	Alberto Garcia		5 years ago
589	Avoid the use of a non-explicitly deallocated array Avoid the use of a non-explicitly deallocated array In SiestaXC/mesh3d.F90 an allocatable array was not explicitly deallocated. This is acceptable for F95 and beyond, but it could lead to problems with some compilers or compiler options. The array can in fact be removed by a minor change of the code. (Thanks to Yann Pouillon and Nick Papior)	Alberto Garcia		5 years ago
588	Fix C10 computation in molecularmechanics Fix C10 computation in molecularmechanics Use df10 instead of df6 in C10 section.	Alberto Garcia		5 years ago
587	Fixed grid-cell sampling and output density, lp:1799991 Fixed grid-cell sampling and output density, lp:1799991 The output density is not according to the input atomic coordinates. This was because the neighbouring lists was only updated for the last displaced atoms. The fix is however very easy since we simply call the dhscf_init routine again with the input atomic coordinates after having performed the grid-cell sampling.	Nick Papior		5 years ago
586	Added phony targets to version and version.o, always compile... Added phony targets to version and version.o, always compile version.o	Nick Papior		5 years ago
585	Fixed lp:1787939, PDOS parsing by A.Postnikov utility was br... Fixed lp:1787939, PDOS parsing by A.Postnikov utility was broken After r575 the fmpdos utility was broken because the energy format was changed. This commit should fix this.	Nick Papior		5 years ago
584	Fixed lp:1786218, multiple write-outs of coordinates in i-PI... Fixed lp:1786218, multiple write-outs of coordinates in i-PI simulations Now only the ionode is writing out the information.	Nick Papior		5 years ago
583	Added Fabiano Corsetti as contributor Added Fabiano Corsetti as contributor	Nick Papior		5 years ago
582	Fixed madelung term for variable cell calculations Fixed madelung term for variable cell calculations This fix only applies to Gamma-point calculations for SC/FCC/BCC systems.	Nick Papior	v4.0.2	5 years ago
581	Fixed error in unit specification in ofc (only a comment) Fixed error in unit specification in ofc (only a comment)	Nick Papior		5 years ago
580	Updated all Transiesta+TBtrans tests for 4.0 Updated all Transiesta+TBtrans tests for 4.0 Since this 4.0 update implements new tabulated values a lot of the tests changed values. This commit only deals with TranSiesta+TBtrans tests.	Nick Papior		5 years ago

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