Core hole calculations with MOM / IMOM#481

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msnik1999 wants to merge 36 commits intoMRChemSoft:masterfrom msnik1999:mom_merged

+6,621-69

Commits on Sep 23, 2024

initial conversion of occupancies from integer to double

lratcliff
authored and
msnik1999
committed
Initial implementation of core hole calculations

lratcliff
authored and
msnik1999
committed
Switching logic so that restricted checks depend on doubly occ (only happens for rest) not singly occ (which could be unrest or rest with a hole)

lratcliff
authored and
msnik1999
committed
XX with occupancies

lratcliff
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msnik1999
committed
updating input file for explicit occupancies

lratcliff
authored and
msnik1999
committed
fixing occupancies/spin factors for XX in restricted calculations

lratcliff
authored and
msnik1999
committed
removing unneeded print statement

lratcliff
authored and
msnik1999
committed
adding positions of the orbitals to enable association with a particular atomic orbital

lratcliff
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msnik1999
committed
first try

Niklas Göllmann
authored and
msnik1999
committed
restricted MOM

Niklas Göllmann
authored and
msnik1999
committed
first try for IMOM; only IMOM in this version

Niklas Göllmann
authored and
msnik1999
committed
first cleanup, code now readable, but longer

Niklas Göllmann
authored and
msnik1999
committed
small bugfix

Niklas Göllmann
authored and
msnik1999
committed
added input in input parser for MOM/IMOM

Niklas Göllmann
authored and
msnik1999
committed
small bugfix

Niklas Göllmann
authored and
msnik1999
committed
new logic to treat different occupation numbers; cleanup
msnik1999
committed
small formatting
msnik1999
committed
small temporary fix in restricted occupations
msnik1999
committed
print orbital occupations as doubles instead of integers
msnik1999
committed
for now only removal of one electron possible#
msnik1999
committed
small bugfix in ExchangePotentialD2.cpp
msnik1999
committed
bugfix in initial guess
msnik1999
committed
IMOM: fetch Orbitals before calculation of initial guess energy; some general cleanup; added first test for DeltaSCF
msnik1999
committed
small bugfix in test
msnik1999
committed
small bugfix in driver.cpp and some changes to the core-hole test
msnik1999
committed
added tests
msnik1999
committed
changing copies to deep_copies
msnik1999
committed
some cleanup + some more output depending on print level
msnik1999
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- Implemented partial localization for different occupations
msnik1999
committed
small bugfix for unrestricted MOM/IMOM calculations
msnik1999
committed
remove partial localization
msnik1999
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added tests for unrestricted IMOM; some cleanup
msnik1999
committed
small cleanup
msnik1999
committed
Trigger Build
msnik1999
committed
incorporated PR comments
msnik1999
committed

Commits on Nov 5, 2024

Merge branch 'master' into mom_merged
ilfreddy
authored