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Core hole calculations with MOM / IMOM #481

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Core hole calculations with MOM / IMOM #481

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msnik1999
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Adding functionality for modifying the orbital occupancies to allow core hole calculations, e.g. for XPS core binding energy calculations. @lratcliff
Also adding MOM/IMOM methods to assist these calculations.

lratcliff and others added 29 commits June 10, 2024 11:15
@lratcliff @msnik1999
initial conversion of occupancies from integer to double
b3dcfd4
@lratcliff @msnik1999
Initial implementation of core hole calculations
558f0ad
@lratcliff @msnik1999
Switching logic so that restricted checks depend on doubly occ (only …
093c47a 
…happens for rest) not singly occ (which could be unrest or rest with a hole)
@lratcliff @msnik1999
XX with occupancies
91147b9
@lratcliff @msnik1999
updating input file for explicit occupancies
d8a0e88
@lratcliff @msnik1999
fixing occupancies/spin factors for XX in restricted calculations
0e6a0ce
@lratcliff @msnik1999
removing unneeded print statement
f6df09d
@lratcliff @msnik1999
adding positions of the orbitals to enable association with a particu…
14744e3 
…lar atomic orbital
@msnik1999
first try
1f19e5f
@msnik1999
restricted MOM
e2a8995
@msnik1999
first try for IMOM; only IMOM in this version
38326ba
@msnik1999
first cleanup, code now readable, but longer
9262c55
@msnik1999
small bugfix
8a19a7f
@msnik1999
added input in input parser for MOM/IMOM
3bff9f2
@msnik1999
small bugfix
f55b4fa
@msnik1999
new logic to treat different occupation numbers; cleanup
7b44735
@msnik1999
small formatting
4b5b5e1
@msnik1999
small temporary fix in restricted occupations
2f0f9bf
@msnik1999
print orbital occupations as doubles instead of integers
0a2ac20
@msnik1999
for now only removal of one electron possible#
eca084e
@msnik1999
small bugfix in ExchangePotentialD2.cpp
bb8dc4d
@msnik1999
bugfix in initial guess
f88c52c
@msnik1999
IMOM: fetch Orbitals before calculation of initial guess energy; some…
458fc7e 
… general cleanup; added first test for DeltaSCF
@msnik1999
small bugfix in test
16bebb1
@msnik1999
small bugfix in driver.cpp and some changes to the core-hole test
699aa04
@msnik1999
added tests
0c9c179
@msnik1999
changing copies to deep_copies
23b1aad
@msnik1999
some cleanup + some more output depending on print level
b612183
@msnik1999
- Implemented partial localization for different occupations
deeda7a 
- Fixed values for tests
- some cleanup
@msnik1999
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ToDo:

  • tests for unrestricted MOM/IMOM calculations
  • output depending on print level

@ilfreddy
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ilfreddy commented Aug 7, 2024

  1. To make the test pass, you should first rebase so that you make sure your code also is compiling&testing the macos-12 build
  2. We should see what is missing to bring this from draft to mergeable PR
  3. Does this PR depend on the the corresponding one (fractional occupation numbers) in mrcpp?

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3 participants
@msnik1999 @ilfreddy @lratcliff