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Initital working implementation / serial version #360

Merged
merged 16 commits into from
Apr 10, 2024
Merged

Initital working implementation / serial version #360

merged 16 commits into from
Apr 10, 2024

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etiennepalos
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Serial version of ESP_GRID v0.1

Implemented in quick_oeproperties_module.
Usage ESP_GRID (with user provided grid)

Prints coordinates and ESP (V_total) value to external file, in atomic units.
Default x,y,z, V
Can use x,y,z, V_nuc, V_elec, V_total

Limitations:

  • Scales poorly with grid size, when compared to ref. codes // not optimized. Need to look into loop structures and screening of integrals.
  • No MPI yet
  • No GPU yet
  • Code can use cleaning , will be doing that as we go.

etiennepalos and others added 14 commits November 6, 2023 11:38
@etiennepalos
Commit 0: Added keywords for esp, ef, efg from prev. branch
75d6917
@etiennepalos
modified molspec module for grid i/o - initial commit
d672393
@etiennepalos
Modified molspec module: EXTERNAL GRID (X,Y,Z) i/o for esp, efield an…
c676e4b 
…d efg, v2
@etiennepalos
created oeproperties module with esp - not called or tested
f7791af
@etiennepalos
esp_1pdm, electrostatic_potential, compute_esp implement, compute_esp…
48b31f3 
… called in main | to do: finish print_esp
@etiennepalos
ESP computes & prints to output; grid from a.u. to A; ESP value needs…
d1b04ab 
… test/debug
@etiennepalos
ESP_GRID implemented, accurate, not optimized & paralelized
af5b95d
@etiennepalos
esp_nuclear, esp_electrostatic, and their sum is accurate and printed…
69e0e22 
… by default to QUICK output. External file support in progress.
@etiennepalos
Merge branch 'merzlab:master' into esp_implementation
6a71709
@etiennepalos
sort of cleaned oeproperties, created molsurface module - incomplete
2e3eb5b
@etiennepalos
sort of cleaned oeproperties, created molsurface module - incomplete
e28146c
@etiennepalos
working on debugging - inaccurate for large grids?
58fd69c
@etiennepalos
fixed ESP_GRID ; tested 10,000+ point ESP against ref. software, accu…
a7ed183 
…rate.
@etiennepalos
Merge branch 'merzlab:master' into esp_implementation
d00b0ae
@etiennepalos etiennepalos self-assigned this Apr 10, 2024
@etiennepalos etiennepalos added the enhancement New feature or request label Apr 10, 2024
@etiennepalos etiennepalos merged commit 5534d5b into merzlab:esp_development Apr 10, 2024
2 of 4 checks passed
@etiennepalos etiennepalos deleted the esp_implementation branch May 3, 2024 22:33
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@akhilshajan akhilshajan Awaiting requested review from akhilshajan

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@etiennepalos etiennepalos

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