Add Libcint bindings - #137

Merged

leila-pujal merged 72 commits into

theochem:masterfrom

msricher:cint_new

Jan 24, 2024

Commits on Jan 15, 2024

Add icenter property to contraction base class
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e25bf1b
Add libcint bindings

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ad03ab1
Make use of icenter attr for libcint binding

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22ddbcc
Debugging WIP

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f390b4d
Expose all attrs (center,charge) required for cint bindings

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c8e0c56
Get iodata atnums for each shell atomic charge
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5baf381
Fix CBasis interface; take in at[nums|coords]

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b70c61b
Clean up interface (remove _charge), bindings

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7271c24
Follow convention(?) of using elem symbs vs nums

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d08794b
Add proper cache for bound LibCINT functions

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246aaea
Make gbasis-libcint tests match gbasis conventions

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887bff2
Normalize coeffs for LibCInt CBasis binding

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c512db3
Add consistency tests for ovlp; UGBS seems to work

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dbe41c2
Add icenter property to contraction base class
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94cee1b
Add libcint bindings

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7e997b2
Make use of icenter attr for libcint binding

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00631b1
Debugging WIP

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4df164f
Expose all attrs (center,charge) required for cint bindings

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a1de345
Fix CBasis interface; take in at[nums|coords]

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b7dc430
Clean up interface (remove _charge), bindings

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29992d2
Add proper cache for bound LibCINT functions

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ae999bf
Make gbasis-libcint tests match gbasis conventions

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3dd865c
Normalize coeffs for LibCInt CBasis binding

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c56ee16
Add consistency tests for ovlp; UGBS seems to work

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c82b730
Working tests for most basic case, all integrals

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a1492de
Translate libcint ERI to phys. notation by default

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2ca8779
Get multiple atomic centers working

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a57bfa4
Seg. contractions run w/o crash; numbers still bad

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3a6f69b
Seg-Contr sort of works; need fixed normalization?

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9453135
Clean up code; segmented contractions still broken

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08be42e
Add build script and setup for pkg-local LibCInt

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08adfc5
Add spher coords,not all work/fix paramtrzed tests

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d0b6b78
Add function for reordering spherical components

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97698fe
Add reordering functionality; s, p and d work.

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63eebb9
Add cint->gbasis {sph,cart} ordering conventions

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e91f675
Improve build script (cleanup, CMake flags)

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220dd14
Fix ordering conventions (in C, use PY,PZ,PX)

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ca735d6
Fix crash, add sph normalization (still no cart)

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2b95248
Use new Libcint3 interface; WIP

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8b120ad
improve binds (indicate where nullptr can be used)

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6c0b0d0
Clean up cint3 binds, use regex to assign fn sigs

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820c7d0
Fix ERI ordering. Now ordering is good

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8f1775c
Add grad/hess/etc capability & fns to Cbasis

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ae15ff8
Allow arbitrary shape for integral return vals

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63f2975
Add more integrals with various origin components

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fde2e6e
Add working point charge integrals

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7fbff96
Add facilities for auto-generating integrals

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c182af4
Add cmplx ints incl. momentum (has bad ordering)

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d87fa93
Add more integrals

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019c62a
Change grad/hess shape based on libcint docs

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b487dba
Add 2-electron repulsion Hessian

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32b1211
Make use of allocated CINTOptimizer w/ contextmgr

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207d0b8
Add optimizer for custom point-charge impl.

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1699a9c
Add cartesian normalization

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e8882eb
Partially fix cart. normaliztion (still some fail)

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51b4c9d
Fix momentum integral, complex arrays, slicing

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96b5af7
CLean up normalization and point charge fn

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d84b271
Clean up ints, add libcint documentation to readme

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182a27f
Fix readme formatting

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62c3cc5
Add proper multi-cmpnt normalization of cart ints

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7ae851c
Add more integrals, cleanup auto-gen script

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bf2490d
Add draft impl of moment integral

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15ecb37
Fix libcint install script for old cmake versions

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fcac2bb
Add specific tag to libcint clone

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d905b4b
Add working moment integral function

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2a32a1d
Add shell offsets by atom for nuclear grads

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9ddef1e
Use x86-optimized qcint by default

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7a0ff41
Clean up CBasis attr names and add class doc.

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30305f5
Include changes introduced in #140
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00d4248
[pre-commit.ci] auto fixes from pre-commit.com hooks
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f10f3df
Add C library to pyproject data_files
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cca6345

Commits on Jan 21, 2024

Add NotImplementedError to ang. mom. fn (#149)
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94d685a