Activity for Tonto
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dylan modified a wiki page
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memoomem posted a comment on discussion Help
(sorry to mirror the topic I also included in github, not sure which one is more...
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lukas bucinky committed [r4411]
xray_gchf is in, seems to work for nh3 example,...
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structure factors of gchf wf seem to do well, t...
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Mike Turner committed [r4409]
Added ability to calculate a dispersion energy ...
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. added cscope plugin
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. This fingerprint routine works
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. put back unused but unworking ADP3 & ADP4 GC ...
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. corrections for basis (generic) chemical_symb...
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. corrected IO file for urea-urea test
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. All tests pass @ huff
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. add atomic isotope weights
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. added superheavy elements and names
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. Added new .vimrc file
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. All tests pass @ huff
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. spacegroup product table; fix create_hs_surfa...
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. minor test changes
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. removed deprecated defined() in perl scripts
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. tried to correct urea pair energy job to mp2
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. corrected group_12_energies for mp2 densities
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. Put back cluster reorder; fixed label in coor...
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. corrected MP2 density bug in mol.prop; change...
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. Added hs_cluster code (untested); BASIS n_she...
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. All tests pass @ mars single processor - even...
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Fixed up bracket in assert.
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. added reordering of cluster atoms into molecu...
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. Fixes to partially let product-ESP work; must...
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. Added auto group detection, all tests pass (e...
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YAY! Now all tests & tests_for_CX but one pass ...
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. Changes to allow cell & symmetry processing f...
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Fermium test, changed, fails due to the broken ...
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Many tests pass; fails include:
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. fixed anharmonicity with -4111, fixed Rw(F2)
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. Teste test pass @orca
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. Added CPHF diis back; added R(F2) statistics,...
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. Fixed compile problem, added this module
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. remove asymmetric cif files
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. purifications + group_product_ESP/E_field + p...
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. Changed Spackman86 hook for CE & Mike
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. wrong precodition; wrong matrix size corrected
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. added facility for cphf diis, untested/unused
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. Added 2nd order CPHF (untested). CPHF DIIS ne...
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. checked purification on exchange-repulsion in...
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. added DM purification. Untested.
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gchf laplacian routine call repaired
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. Added exchange-repulsion energy and tidied up...
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. all tests pass @ mars
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. fixed asym unit search - crystal
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. fixed broken compile - sorry
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. stage 2 purification - untested
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. minor format change, to: result (res)
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. put_group_12_energies does not crash - wrong ...
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PCE corrected IOTC structure factor stuff, unte...
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PCE IOTC lapl tests are in Ar_atom_*_IOTC part 2
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PCE IOTC lapl tests are in Ar_atom_*_IOTC
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. added provision for defning atom groups from ...
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. product_E_Field_grid & product_ESP_grid done,...
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PCE correction on Laplacians is in, tests will ...
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tonto compiles; in macros ONETHIRDS and TWOTHIR...
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PCE LAPL added to gaussian2.foo (step 1); I tri...
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. Something weird happening to macros ... bucin...
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. all CX tests pass now
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When reading FChk files, subsequent density mat...
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. added PURE & ELEMENTAL detection
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. stage 1 for basis-pointer removal, purificati...
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a brief comment of FFAST introduced into GNU-gf...
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tunning of the IOTC PCE correction of effective...
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changed platforms/GNU-gfortran-on-LINUX to -0fast
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gchf laplacian, neg_laplacian for uhf/gchf, hop...
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Calculation of GKR repulsion term has a modifie...
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. minor changes, macros
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. transfer over some changes - compiles
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laplacian for UHF/UKS added
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Added methods to calculate GKR atom-atom disper...
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. Minore changes to fully pass tests ...
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. always_pure -> pure
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. updated changes to foo.pl for ALWAYS_PURE and...
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. put back accidentally removed DEFAULT_NULL
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. Removed many compiler vensors & support only f95
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. supporting only F95 from now; this for refere...
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. supporting only >= F95 now ...
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. supporting only >= F95 now ...
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. remove LANGUAGE_F90 support
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. supporting only xlf now, not xlf90 ...
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. removed LANGUAGE_FORTRAN90 support
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. removing support for LANGUAGE_FORTRAN90
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. removed LANGUAGE_FORTRAN90 & BROKEN_PURE
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. removed BROKEN_TYPE_INITILAIZATION & LANGUAGE...
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. removed legacy LAHEY - much as it hurts :-(
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. removed BROKEN_TYPE_INITIALIZATION
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. clean out legacy compilers ... ?
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. got rid of BROKEN_PURE - broken distro?
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. removed absoft - never used anyway & can get ...
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. added CREATE/COPY_COMPONENT explicit macro into
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. fix saved_isosurface_plot bug
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. Wrong surface property setup; tidied isosurfa...
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. bond density code added , tests pass @mars
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. added bond_ED (actually non_s)
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. updated syntax highlighting v3.2 from latest
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. most tests passing except for anharmonicity
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