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~nickpapior/siesta/trunk-kovalp

  • Committer: Nick Papior
  • Date: 2016-10-20 12:18:03 UTC
  • Revision ID: nickpapior@gmail.com-20161020121803-qhteppa6lqnk0r1i
Update manual (Nick)
Filename Latest Rev Last Changed Committer Comment Size
..
32_h2o 192.1.62 17 years ago Alberto Garcia Refinements of XML tester. New ioncat program Edua Diff
ag 192.1.62 17 years ago Alberto Garcia Refinements of XML tester. New ioncat program Edua Diff
anneal-cont 463 9 years ago Alberto Garcia Added restart file for smooth continuation of anne Diff
ar2_vdw 236.1.47 14 years ago Jose M. Soler Added two tests Diff
batio3 11 19 years ago Alberto Garcia Siesta-1.0.62 -- almost 1.1 (after PDOS, .ion file Diff
benzene 192.1.62 17 years ago Alberto Garcia Refinements of XML tester. New ioncat program Edua Diff
bessel 15 19 years ago Alberto Garcia Siesta 1.2.4 (improvements to O(N) by Julian) (CHA Diff
born 192.1.62 17 years ago Alberto Garcia Refinements of XML tester. New ioncat program Edua Diff
born_spin 192.1.62 17 years ago Alberto Garcia Refinements of XML tester. New ioncat program Edua Diff
carbon_nanoscroll 192.1.62 17 years ago Alberto Garcia Refinements of XML tester. New ioncat program Edua Diff
ch4 224 17 years ago Alberto Garcia Zmatrix optimization enhancements. Sign change in Diff
chargeconf-h2o 426.2.3 11 years ago Alberto Garcia Added chargeconf-h2o test and reference outputs A Diff
constant_volume 84 18 years ago Alberto Garcia New kind of structure input -- constant-volume var Diff
dipole_correction 284.1.3 15 years ago Alberto Garcia Added dipole_correction test Diff
fe 11 19 years ago Alberto Garcia Siesta-1.0.62 -- almost 1.1 (after PDOS, .ion file Diff
fe_broyden 74 19 years ago Alberto Garcia Integration of Broyden mixing. Real kinds discover Diff
fe_clust_noncollinear 192.1.62 17 years ago Alberto Garcia Refinements of XML tester. New ioncat program Edua Diff
fe_clust_noncollinear-gga 492.1.11 8 years ago Alberto Garcia Add test to monitor non-coll GGA-PBE bug in Siesta Diff
fe_cohp 192.9.2 15 years ago Alberto Garcia Synch with trunk (2.6.32) * Documentation updates Diff
fe_noncol_kp 272.1.1 15 years ago Alberto Garcia Fixed non-collinear spin calculation in parallel Diff
fen 192.9.2 15 years ago Alberto Garcia Synch with trunk (2.6.32) * Documentation updates Diff
fire_benzene 192.1.87 16 years ago Alberto Garcia Incorporate proper patchlogs from trunk merge A p Diff
floating 15 19 years ago Alberto Garcia Siesta 1.2.4 (improvements to O(N) by Julian) (CHA Diff
force_2 228 16 years ago Alberto Garcia Direct merge into master branch of initial BSC cha Diff
force_constants 228 16 years ago Alberto Garcia Direct merge into master branch of initial BSC cha Diff
gate_G_charge 560.1.10 8 years ago Nick Papior Added Gate-tests - Added gate_G_{charge,hartree} Diff
gate_G_hartree 560.1.10 8 years ago Nick Papior Added Gate-tests - Added gate_G_{charge,hartree} Diff
ge111 192.1.62 17 years ago Alberto Garcia Refinements of XML tester. New ioncat program Edua Diff
ge_fatbands_so 492.1.10 8 years ago Alberto Garcia Add SO test for future completion of WFS output A Diff
graphite_c6 181 17 years ago Alberto Garcia Simple molecular mechanics and metadynamics (From Diff
graphite_c6_full 192.1.62 17 years ago Alberto Garcia Refinements of XML tester. New ioncat program Edua Diff
graphite_vdw_df 236.1.47 14 years ago Jose M. Soler Added two tests Diff
h2_bessel 483.5.1 8 years ago Nick Papior Fixes lp:1593348, bessel function and reparametriz Diff
h2o 11 19 years ago Alberto Garcia Siesta-1.0.62 -- almost 1.1 (after PDOS, .ion file Diff
h2o-pop 413.1.1 11 years ago Alberto Garcia Port Hirshfeld, Voronoi, and Bader charges to trun Diff
h2o-rhog-mixing 454.1.1 10 years ago Alberto Garcia Charge-density mixing With the fdf option Mi Diff
h2o_2 192.1.62 17 years ago Alberto Garcia Refinements of XML tester. New ioncat program Edua Diff
h2o_4 192.1.87 16 years ago Alberto Garcia Incorporate proper patchlogs from trunk merge A p Diff
h2o_am05 267.3.19 14 years ago Julian Gale Test of the AM05 functional added in h2o_am05. Thi Diff
h2o_basis 178 17 years ago Alberto Garcia More flexible basis-generation options * Allow mor Diff
h2o_coop 192.9.2 15 years ago Alberto Garcia Synch with trunk (2.6.32) * Documentation updates Diff
h2o_dipole 483.4.2 8 years ago Nick Papior Fixed dipole correction energy - The dipole corre Diff
h2o_dipole2 483.4.2 8 years ago Nick Papior Fixed dipole correction energy - The dipole corre Diff
h2o_dos 13 19 years ago Alberto Garcia Merge of fixes leading up to siesta-1.1 into 1.2 d Diff
h2o_filteret_basis 298.1.9 12 years ago Julian D Gale Test for filteret basis set added except for outpu Diff
h2o_findp_bug 188 17 years ago Alberto Garcia Allow user-directed switching of 'findp bug' * In Diff
h2o_lua 391.8.1 9 years ago Nick Papior Andersen Added flook as an scripting language to siesta - Diff
h2o_netcdf 192.1.87 16 years ago Alberto Garcia Incorporate proper patchlogs from trunk merge A p Diff
h2o_op_broyden 90 18 years ago Alberto Garcia Broyden algorithm for geometry optimization. Assor Diff
h2o_orderN 11 19 years ago Alberto Garcia Siesta-1.0.62 -- almost 1.1 (after PDOS, .ion file Diff
h2o_radialgrid 189 17 years ago Alberto Garcia Allow lifting of even/odd restrictions in radial g Diff
h2o_reparam 176 17 years ago Alberto Garcia Reparametrization of pseudopotentials * By changin Diff
h2oZ 86 18 years ago Alberto Garcia Merge of J. Gale's branch: O(N), D&C, zmatrix, dEt Diff
h3po4_1 192.7.14 15 years ago Alberto Garcia Assorted fixes (hsparse warnings, xc_check...) Hs Diff
h3po4_2 192.7.14 15 years ago Alberto Garcia Assorted fixes (hsparse warnings, xc_check...) Hs Diff
h3po4_3 192.7.14 15 years ago Alberto Garcia Assorted fixes (hsparse warnings, xc_check...) Hs Diff
h_chain 192.9.2 15 years ago Alberto Garcia Synch with trunk (2.6.32) * Documentation updates Diff
h_chain2 192.9.2 15 years ago Alberto Garcia Synch with trunk (2.6.32) * Documentation updates Diff
ipi-test 462.2.16 9 years ago Alberto Garcia Added Tests/ipi-test stub. New sockets.sh script Diff
md-anneal-cont 300.1.77 11 years ago Alberto Garcia Enable MD continuation runs even if the restart fi Diff
md-cont 300.1.77 11 years ago Alberto Garcia Enable MD continuation runs even if the restart fi Diff
md-cont-no-restart-file 300.1.77 11 years ago Alberto Garcia Enable MD continuation runs even if the restart fi Diff
md-single-run 300.1.77 11 years ago Alberto Garcia Enable MD continuation runs even if the restart fi Diff
md_anneal 109 18 years ago Alberto Garcia New organization of MD tests -- dynamics stubs for Diff
md_nose 109 18 years ago Alberto Garcia New organization of MD tests -- dynamics stubs for Diff
md_npr 106 18 years ago Alberto Garcia Clean restarts for Parrinello-Rahman and Nose-PR M Diff
md_pr 106 18 years ago Alberto Garcia Clean restarts for Parrinello-Rahman and Nose-PR M Diff
md_verlet 109 18 years ago Alberto Garcia New organization of MD tests -- dynamics stubs for Diff
mgc-force 192.1.122 13 years ago Alberto Garcia Disabled asynchronous grid communications by defau Diff
mgco3 79 19 years ago Alberto Garcia Changes for portability -- new Test building frame Diff
mix_broyden 527.1.9 8 years ago Nick Papior Added tests of mix_linear|pulay|broyden for easy c Diff
mix_linear 527.1.9 8 years ago Nick Papior Added tests of mix_linear|pulay|broyden for easy c Diff
mix_pulay 527.1.9 8 years ago Nick Papior Added tests of mix_linear|pulay|broyden for easy c Diff
mno_ldau 519 8 years ago Nick Papior Added MnO LDA+U test - Added mno_ldau which is th Diff
n_chain 192.9.2 15 years ago Alberto Garcia Synch with trunk (2.6.32) * Documentation updates Diff
nanotube-c-5-0 192.1.62 17 years ago Alberto Garcia Refinements of XML tester. New ioncat program Edua Diff
OMM_h2o 409.2.11 11 years ago Fabiano Corsetti Bug fix and two tests added * Bug fix for change Diff
OMM_si 409.2.11 11 years ago Fabiano Corsetti Bug fix and two tests added * Bug fix for change Diff
oxyn 175 17 years ago Alberto Garcia Changes to support synthetic atoms (VCA) Support f Diff
partial 175 17 years ago Alberto Garcia Changes to support synthetic atoms (VCA) Support f Diff
pb_bulk 192.1.62 17 years ago Alberto Garcia Refinements of XML tester. New ioncat program Edua Diff
pb_bulk_1000 192.1.62 17 years ago Alberto Garcia Refinements of XML tester. New ioncat program Edua Diff
pb_filter_cutoff 192.7.8 15 years ago Alberto Garcia Merge new filtering logic Diff
pb_filter_tol 272 15 years ago Alberto Garcia Implementation of new filtering logic See the man Diff
pd_ice 192.7.14 15 years ago Alberto Garcia Assorted fixes (hsparse warnings, xc_check...) Hs Diff
Pseudos 11 19 years ago Alberto Garcia Siesta-1.0.62 -- almost 1.1 (after PDOS, .ion file Diff
ptcda 192.1.62 17 years ago Alberto Garcia Refinements of XML tester. New ioncat program Edua Diff
ptcda-au 192.1.62 17 years ago Alberto Garcia Refinements of XML tester. New ioncat program Edua Diff
Reference 90 18 years ago Alberto Garcia Broyden algorithm for geometry optimization. Assor Diff
scfmix 391.1.754 8 years ago Nick Papior Changed new mixing test to scfmix Diff
Scripts 85 18 years ago Alberto Garcia Assorted bug and portability fixes -- more wrapper Diff
si-optical 360 14 years ago Alberto Garcia (Admin) Incorporate logs of recent patches from 3. Diff
si001 192.1.62 17 years ago Alberto Garcia Refinements of XML tester. New ioncat program Edua Diff
si111-spinpol 192.1.62 17 years ago Alberto Garcia Refinements of XML tester. New ioncat program Edua Diff
si2x1h 124 18 years ago Alberto Garcia Re-organization of Tutorials and Tests Updated Diff
si2x1h-dipole 297.3.1 14 years ago SIESTA-Pablo-Ordejon Update of 'doping' routine. New dipole correction Diff
si2x1h-quench 473.2.2 9 years ago Alberto Garcia Added quenched MD example. New dynamics headings Diff
si64 11 19 years ago Alberto Garcia Siesta-1.0.62 -- almost 1.1 (after PDOS, .ion file Diff
si64-pexsi 432.2.70 9 years ago Alberto Garcia Simple KSDFT driver from new interface Proof of c Diff
si64_coop 192.9.2 15 years ago Alberto Garcia Synch with trunk (2.6.32) * Documentation updates Diff
si_bandpoints 168 17 years ago Alberto Garcia New block BandPoints accepts arbitrary k-points (E Diff
si_coop 192.9.2 15 years ago Alberto Garcia Synch with trunk (2.6.32) * Documentation updates Diff
si_fatbands 300.11.12 12 years ago Alberto Garcia Add test directory for new WFS output functionalit Diff
si_pdos_kgrid 285 15 years ago Alberto Garcia Optional k-point sampling for PDOS calculations (J Diff
sic-slab 284.1.7 15 years ago Alberto Garcia Integrated sic-slab test. Updated documentation N Diff
sih 11 19 years ago Alberto Garcia Siesta-1.0.62 -- almost 1.1 (after PDOS, .ion file Diff
sih-mrrr 453.1.3 8 years ago Alberto Garcia Sync to trunk-478. Added MRRR example * Added Tes Diff
sih-pexsi 432.2.82 9 years ago Alberto Garcia Some more documentation. Update of PEXSI tests. a Diff
sih-pexsi-spin 432.2.126 8 years ago Alberto Garcia Fix bug related to init_spin behavior The PEXSI-o Diff
sih_fire 169 17 years ago Alberto Garcia New "fire-quench" damped-dynamics optimization alg Diff
sih_op_broyden 90 18 years ago Alberto Garcia Broyden algorithm for geometry optimization. Assor Diff
sinw 192.1.62 17 years ago Alberto Garcia Refinements of XML tester. New ioncat program Edua Diff
sinw_2 192.1.62 17 years ago Alberto Garcia Refinements of XML tester. New ioncat program Edua Diff
SOC_FePt_xx 492.1.22 8 years ago Nick Papior Re-added SOC tests and updated running tests - Th Diff
SOC_FePt_xz 492.1.22 8 years ago Nick Papior Re-added SOC tests and updated running tests - Th Diff
SOC_FePt_zy 492.1.22 8 years ago Nick Papior Re-added SOC tests and updated running tests - Th Diff
SOC_FePt_zz 492.1.22 8 years ago Nick Papior Re-added SOC tests and updated running tests - Th Diff
SOC_Pt2_xx 492.1.22 8 years ago Nick Papior Re-added SOC tests and updated running tests - Th Diff
SOC_Pt2_xz 492.1.22 8 years ago Nick Papior Re-added SOC tests and updated running tests - Th Diff
SOC_Pt2_zy 492.1.22 8 years ago Nick Papior Re-added SOC tests and updated running tests - Th Diff
SOC_Pt2_zz 492.1.22 8 years ago Nick Papior Re-added SOC tests and updated running tests - Th Diff
TDDFT_h2o 458.2.3 9 years ago Rafi Ullah Added tddft tests and reference output added: T Diff
TranSiesta-TBTrans 394 12 years ago Alberto Garcia Update TranSiesta tests. Cosmetics * Update the Diff
var_cell 84 18 years ago Alberto Garcia New kind of structure input -- constant-volume var Diff
wannier 434.1.3 11 years ago Javier Junquera First implementation of the parallel version of th Diff
zmatrix 93 18 years ago Alberto Garcia Zmatrix information output and re-starting options Diff
cmp_digest.sh 479 8 years ago Alberto Garcia Assorted fixes and cleanup. Update reference outpu 1.5 KB Diff Download File
File cyclediffs.sh 558 8 years ago Nick Papior Updated transiesta-tbtrans tests with the new sett 1 KB Diff Download File
Makefile 458.2.22 8 years ago Rafi Ullah Synced to trunk-565 2.9 KB Diff Download File
out_digest.awk 554 8 years ago Nick Papior Run all tests, solved merge problems and updated c 2 KB Diff Download File
out_digest_template.awk 374 13 years ago Alberto Garcia Experimental output comparison tool A simple "out 2.1 KB Diff Download File
README 483.3.8 8 years ago Alberto Garcia Revise mentions to now-standalone ATOM program. Re 1.1 KB Diff Download File
script.mk 554 8 years ago Nick Papior Run all tests, solved merge problems and updated c 918 bytes Diff Download File
script_ts.mk 554 8 years ago Nick Papior Run all tests, solved merge problems and updated c 880 bytes Diff Download File
test-eggbox-e-vs-mesh.mk 554 8 years ago Nick Papior Run all tests, solved merge problems and updated c 796 bytes Diff Download File
test-eggbox.mk 554 8 years ago Nick Papior Run all tests, solved merge problems and updated c 726 bytes Diff Download File
test.mk 554 8 years ago Nick Papior Run all tests, solved merge problems and updated c 1.6 KB Diff Download File
test_tddft.mk 458.2.3 9 years ago Rafi Ullah Added tddft tests and reference output added: T 2 KB Diff Download File
tolerances.dat 192.1.62 17 years ago Alberto Garcia Refinements of XML tester. New ioncat program Edua 707 bytes Diff Download File