EEQ-BC Implementation - #56

Merged

marvinfriede merged 142 commits into

grimme-lab:mainfrom

thfroitzheim:eeq-bc

Sep 8, 2025

Commits on Nov 27, 2024

EEQ-BC implementation for charges, energies, A matrix and b vector derivatives (charge and energy derivative don't work so far)
thfroitzheim
committed
c0b3aaa
Merge branch 'grimme-lab:main' into eeq-bc
thfroitzheim
authored
e727eef

Commits on Nov 28, 2024

Fix dielectric input
thfroitzheim
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39d0379

Commits on Dec 13, 2024

parameter update for Ac from Dec 13, 2024, 14:55
marcelmbn
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1eacb53
Merge pull request #1 from marcelmbn/params/20241213_1455
thfroitzheim
authored
fe3daa6

Commits on Dec 16, 2024

Restructure vrhs derivative with gemm
thfroitzheim
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1770c59
Update parameter 15.12.24
thfroitzheim
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6a25fdb

Commits on Dec 18, 2024

Merge branch 'main' into eeq-bc
thfroitzheim
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9c25353

Commits on Dec 19, 2024

prepared main.f90
lmseidler
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47d4604
thanos snapped mchrg_cache
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9943bc6
mchrg_cache gone
lmseidler
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95b223c
readded cache, eeq/eeqbc specific, modified solve
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01fafef
get_amat_3d eeqbc done
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b34dd0c
refactor
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f52124b
dadr fixed
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09f4a89
dadL fixed
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ab8a4dd
remaining tests fixed
lmseidler
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fb50570
fixed remaining details in tests, q derivs now available in solve
lmseidler
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af3370a
fixed build files
lmseidler
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95b04c1
eeqbc fixes
lmseidler
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8e5aab8
refactor complete
lmseidler
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fa2e141
fixed tests, fixed refactors, fixed eqqbc setup
lmseidler
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bc517d3
reactivated tests
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6acd2ba
updated cache pattern to be like tblite
lmseidler
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14c3787

Commits on Dec 20, 2024

changes for pr
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c3c81f1
moved cache file around
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5091ce2
reset parameter overwrite, work as reference (FIXME: xvec derivs)
lmseidler
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8f725b2
small fixes
lmseidler
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a84afa9
removed prints
lmseidler
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99f2a2b
Merge pull request #2 from lmseidler/eeq-bc
thfroitzheim
authored
fa90810

Commits on Jan 2, 2025

Fix charge and energy derivatives for EEQBC
thfroitzheim
committed
181e102

Commits on Mar 5, 2025

Commits on Mar 6, 2025

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

Commits on Mar 17, 2025

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

Commits on Mar 19, 2025

periodic implementation basically done
lmseidler
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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
lmseidler
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f6d4daf

Commits on Mar 20, 2025

preliminary version of derivs
lmseidler
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cda804e
some small changes
lmseidler
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7fa3b9d

Commits on Mar 26, 2025

Update CN call
thfroitzheim
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c6ad384

Commits on Apr 3, 2025

Merge branch 'main' into eeq-bc
thfroitzheim
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95b8d88
Update to mctc-lib version 0.4.1. Remove dielectric. Add error to solve
thfroitzheim
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f7532f9
Remove omp reduction to avoid stacksize issues
thfroitzheim
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0e8b2a2

Commits on Apr 7, 2025

Cleanup OMP
thfroitzheim
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88c4eb7

Commits on Apr 10, 2025

eeq implicit vs explicit test
lmseidler
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eaf4321

Commits on Apr 22, 2025

Merge remote-tracking branch 'origin/main' into eeq-bc
thfroitzheim
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06fc80f

Commits on Apr 23, 2025

Move get_charges function from d4 to multicharge
thfroitzheim
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e3d2ae0

Commits on May 2, 2025

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

Commits on May 5, 2025

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

Commits on May 6, 2025

gradients done?
lmseidler
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8e388e4
Merge branch 'grimme-lab:main' into eeq-bc
thfroitzheim
authored
f5b8b7f

Commits on May 7, 2025

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

Commits on May 9, 2025

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

Commits on May 10, 2025

minor fix (but not done) for dbdr
lmseidler
committed
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
lmseidler
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f21d85e
dxdL fix
lmseidler
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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
lmseidler
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9189e7c

Commits on Jun 4, 2025

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

Commits on Jun 5, 2025

amat 3d gradients almost done
lmseidler
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3f296bd

Commits on Jun 10, 2025

Commits on Aug 6, 2025

add citation and update eeqbc naming
thfroitzheim
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9b462fa
fix Typo
thfroitzheim
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6558221

Commits on Aug 13, 2025

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

Commits on Aug 14, 2025

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

Commits on Aug 15, 2025

Merge branch 'thfroitzheim:eeq-bc' into eeq-bc
lmseidler
authored
7ee5459
updated constructor name to 2025 in remaining tests
lmseidler
committed
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
committed
8fa16e1
cleanup of type.f90
lmseidler
committed
7602959
more cleanup
lmseidler
committed
0f662b0

Commits on Aug 18, 2025

set dadr failure threshold higher for eeqbc
lmseidler
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ae0a637
unexposed helper functions in model implementations
lmseidler
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96cef3e
set atomic access if necessary, avoided in xvec_derivs
lmseidler
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7ad5661
undid atomic stuff + readded exposed procedures
lmseidler
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3b9b4cf
cleaned up declarations
lmseidler
committed
b5c9980
Update src/multicharge/model/eeqbc.f90
thfroitzheim
authored
bfce4a1
Merge pull request #3 from lmseidler/eeq-bc
thfroitzheim
authored
8a223cc
Merge branch 'grimme-lab:main' into eeq-bc
thfroitzheim
authored
6cd8fdb
cleanup
thfroitzheim
committed
8250cc0
update mctc-lib to head
thfroitzheim
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f478f62
pin mctc-lib 0.4.1
thfroitzheim
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59ca60c
Update src/multicharge/param/eeqbc2025.f90

thfroitzheim
and
Copilot
authored
cc2c698

Commits on Aug 19, 2025

cleanup format
thfroitzheim
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0c7e1ba
finish rename
thfroitzheim
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6982d1c

Commits on Aug 21, 2025

format cleanup
lmseidler
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ebbb68d
format cleanup 2
lmseidler
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eb2f4fd
Merge branch 'eeq-bc' into eeq-bc
lmseidler
authored
447bf30
small fix in main
lmseidler
committed
8cd1c3b

Commits on Aug 22, 2025

Merge pull request #4 from lmseidler/eeq-bc
thfroitzheim
authored
f94941c
change naming
thfroitzheim
committed
294d5ac

Commits on Sep 3, 2025

Update app/main.f90

lmseidler
and
marvinfriede
authored
96145bf
Update src/multicharge/model/type.F90

lmseidler
and
marvinfriede
authored
84d33fe
Update src/multicharge/model/type.F90

lmseidler
and
marvinfriede
authored
bce4d79
Update src/multicharge/model/type.F90

lmseidler
and
marvinfriede
authored
41e8525
Update src/multicharge/model/type.F90

lmseidler
and
marvinfriede
authored
3b4ef76
Update src/multicharge/model/eeqbc.f90

lmseidler
and
marvinfriede
authored
7b0406b
updated signs and comments
lmseidler
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755b33e
formatting
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828e140
more fixes
lmseidler
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cf195cf
test model fixed
lmseidler
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5da5d10

Commits on Sep 8, 2025

resolving final changes
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76ac64e
formatting
lmseidler
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50dd60b