Periodic EEQ-BC implementation complete - #3

Merged

thfroitzheim merged 73 commits into

thfroitzheim:eeq-bcfrom

lmseidler:eeq-bc

Aug 18, 2025

Commits on Mar 6, 2025

finished periodic implementation for non-gradient usage
lmseidler
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5b11df2
forgot ewald self-interaction term
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d032db0
removed dir/rec separation in amat
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21a1761

Commits on Mar 10, 2025

more tries
lmseidler
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63b3468

Commits on Mar 11, 2025

Commits on Mar 12, 2025

added dcpair subroutine
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edfbceb

Commits on Mar 17, 2025

reintroduced wsc summation + some steps towards fixing 3d amat
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0a5fa5f

Commits on Mar 19, 2025

periodic implementation basically done
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fed6620
added self interaction for cmat
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29698eb
self interaction properly accounted for
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d999d48
work on 3d amat gradient
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cea737f
gradient calculation executable
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f6d4daf

Commits on Mar 20, 2025

preliminary version of derivs
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cda804e
some small changes
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7fa3b9d

Commits on Apr 10, 2025

eeq implicit vs explicit test
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eaf4321

Commits on May 2, 2025

proper periodicicy eeqbc
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fb96ac3
Merge upstream/eeq-bc into no-ewald
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433eb53
solved merge conflicts in eeqbc
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6728979

Commits on May 5, 2025

xvec derivs periodic hopefully correct
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40e9439
some resorting of damat
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96ad53c
dcij terms
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e1b5e40

Commits on May 6, 2025

gradients done?
lmseidler
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8e388e4

Commits on May 7, 2025

Merge remote-tracking branch 'upstream/eeq-bc' into eeq-bc
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84c37fb
test wrap
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625ba65

Commits on May 9, 2025

some fixes (compilation, tests) + added dbdr test for pbc
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cc3fad4

Commits on May 10, 2025

minor fix (but not done) for dbdr
lmseidler
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8741c6d

Commits on May 14, 2025

Commits on May 19, 2025

added dbdL test for molecular
lmseidler
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76804aa

Commits on May 26, 2025

dcdL fix
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f21d85e
dxdL fix
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03500c9
uncommented complete xvec calculation
lmseidler
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554df9a

Commits on May 27, 2025

fixed strain derivs molecular
lmseidler
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c7870ae

Commits on May 28, 2025

added dbdL test pbc
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9189e7c

Commits on Jun 4, 2025

dxdr/dxdL 3d gradient done
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f6fa1ad
start more work on amat 3d gradients
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57b62c8

Commits on Jun 5, 2025

amat 3d gradients almost done
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3f296bd

Commits on Jun 10, 2025

Commits on Aug 13, 2025

pbc tests fixed
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9469b84
tests fixed fr now
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045eca1
tests fixed fr fr now
lmseidler
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e17fa79
trying to fix another random fail
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7c38ed1
reconsidering thresholds
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90e5ab6
initial cleanup
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c1f8386

Commits on Aug 14, 2025

cleaning up debug stuff
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ad7ae21
implemented proper omp memory management for all loops
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affd1f6
simplified xvec derivs loop
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c01bd3d
some cleaning
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517d1e5

Commits on Aug 15, 2025

Merge branch 'thfroitzheim:eeq-bc' into eeq-bc
lmseidler
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7ee5459
updated constructor name to 2025 in remaining tests
lmseidler
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2a95a07
Update src/multicharge/model/eeqbc.f90

lmseidler
and
thfroitzheim
authored
117f616
Update test/unit/test_model.f90

lmseidler
and
thfroitzheim
authored
4c5d85f
Update src/multicharge/model/eeqbc.f90

lmseidler
and
thfroitzheim
authored
b540986
Update src/multicharge/model/eeqbc.f90

lmseidler
and
thfroitzheim
authored
3831426
Update src/multicharge/model/eeqbc.f90

lmseidler
and
thfroitzheim
authored
254e1c9
Update src/multicharge/model/eeqbc.f90

lmseidler
and
thfroitzheim
authored
462cd0b
cleaned up pbc tests
lmseidler
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8fa16e1
cleanup of type.f90
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7602959
more cleanup
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0f662b0

Commits on Aug 18, 2025

set dadr failure threshold higher for eeqbc
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ae0a637
unexposed helper functions in model implementations
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96cef3e
set atomic access if necessary, avoided in xvec_derivs
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7ad5661
undid atomic stuff + readded exposed procedures
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3b9b4cf
cleaned up declarations
lmseidler
committed
b5c9980
Update src/multicharge/model/eeqbc.f90
thfroitzheim
authored
bfce4a1