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Dimer Projection Method DIPRO for xtb #856

Merged
merged 40 commits into from
Oct 5, 2023
Merged

Dimer Projection Method DIPRO for xtb #856

merged 40 commits into from
Oct 5, 2023

Commits on Aug 25, 2023

  1. dipro incorporated to basic framework of xtb. next: adapt dipro varia… 

    …bles, workflow and framework to new environment
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  2. necessary frags, Tcalc, Tinput inserted to call get_jab. next: adjust… 

    … messy types 'calc' and 'input' in dipro.f to new framework.
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  3. adjusted messy types calc, input.. in dipro.f. next: continue debugging.

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  4. adjusted messy types TMolecule and structure_type in dipro.f. next: c… 

    …ontinue debugging.
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  5. all compiler errors resolved. next: resolve runtime errors.

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  6. current error: basis not alloc during dipro.f call get_calc or call g… 

    …et_newwft
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  7. basis not alloc error was due to no default gfn method defined. resol… 

    …ved. Dipro is basically working. Next: opt fragment read-in from xcontrol.
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  8. frag read-in works. call set_runtyp('scc') ignores unwanted flags.

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  9. .UHFfrag and .CHRGfrag compatible with --chrg/--uhf and .CHRG/.UHF

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  10. error stop introduced when .UHF is specified but not .UHFfrag because… 

    … spins are not det autom in xtb.
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  11. easier understandable dipro equations implemented. same results.

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  12. expanded dipro from only 4 orb to all orb. next: introduce energy thr… 

    …eshhold for orb consideration.
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  13. introduced energy threshhold for orb consideration. next: flag or rea… 

    …din for that e-thresh and apply for output write.
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  14. Applied near degeneracy orbital ethresh for output write. next: flag … 

    …or readin for that e-thresh.
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  15. Applied near degeneracy orbital ethresh for output write. next: flag … 

    …or readin for that e-thresh. accidentally used git reset. try to recover this commuit.
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  16. Restored last working commit.

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  17. current problem: othr is read in but doesn't deviate from default.

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  18. orbital degeneracy threshold from command-line. next: expand jab calc… 

    …ulation to all combinations of orbs within thresh.
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  19. expanded jab calculation to all combinations of orbs within thresh. n… 

    …ext: average over hole/electron transport and charge transfer.
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  20. averaged over hole/electron transport and charge transfer. next: clea… 

    …n up code and nice output.
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  21. clean up and commented code. next: nice output.

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  22. nicely readable output. next: SOMO treatment, STOP statement.

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  23. terminate statement and timings. next: SOMO treatment

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  24. SOMO treatment included.

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  25. DIPRO dimer projection method for tblite

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  26. added DIPRO to xtb.1.adoc

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Commits on Aug 28, 2023

  1. Fix build. 

    Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
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    MtoLStoN committed Aug 28, 2023
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Commits on Sep 13, 2023

  1. pull request revision. Mainly fixed error handling and global types.

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Commits on Sep 14, 2023

  1. Merge branch 'master' into main

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  2. Merge pull request #1 from demonic-daisy/main 

    pull request revision. Mainly fixed error handling and global types.
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Commits on Sep 18, 2023

  1. Some cleanup, license, make dipro optional 

    Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
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  2. Merge branch 'main' into master

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Commits on Oct 4, 2023

  1. export new var for test module in dipro.F90

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  2. Update CMakeLists.txt

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  3. Update main.f90 for dipro test module

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  4. Update meson.build for dipro test module

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  5. test module for dipro

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  6. Skip test if build is without tblite. 

    Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
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Commits on Oct 5, 2023

  1. Fix memory allocation error (Windows). 

    Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
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  2. Indention. 

    Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
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