Code

PBC fix bundle#563

Code

Draft

evaleev wants to merge 58 commits intomasterm-a-d-n-e-s-s/madness:masterfrom jm/cleanup/nuclear-density-functorm-a-d-n-e-s-s/madness:jm/cleanup/nuclear-density-functorCopy head branch name to clipboard

+2,710-1,245

Commits

Commits on Nov 7, 2024

• Preliminary changes to support periodic MRA-SCF

  

  JonathonMisiewicz

  authored and

  evaleev

  committed
  42319c1

• Fix issues in potential.

  

  JonathonMisiewicz

  authored and

  evaleev

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  15b87dc

• Change periodic handling in NuclearDensityFunctor

  

  JonathonMisiewicz

  authored and

  evaleev

  committed
  70ab9df

• removed unused Molecule::mol_nuclear_charge_density()

  evaleev

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  c48e4a7

• Molecule::nuclear_charge_density() can (uniformly) adjust size of the nuclei programmatically

  evaleev

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  18d9ccf

• document "default" nuclear model that produces smoothed coulomb potential

  evaleev

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  7fbd9e3

• introduce BoundaryConditions::is_periodic_any

  evaleev

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  f2f0b6d

• dox++

  evaleev

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  b115e80

• clean up NuclearDensityFunctor

  evaleev

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  122a3b4

• Hotfixes

  

  JonathonMisiewicz

  authored and

  evaleev

  committed
  5d162a4

• testfilter

  

  JonathonMisiewicz

  authored and

  evaleev

  committed
  52e28cd

• fixed erfcr example

  evaleev

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  47d59ba

• testfilter: can only filter out moments in compressed representation

  evaleev

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  afa1122

Commits on Nov 22, 2024

• Truncation of Gaussian expansion of integral kernel in SeparatedConvolution can be controlled by the user, if needed; the default is unchanged (truncate the expansion if periodic, not otherwise)

  evaleev

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  084edc6

• bump actions/{ccache,checkout} to v4

  evaleev

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  b4c1c54

• one more ctor for XCOperator to be able to construct outside SCF/Nemo

  evaleev

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  7084146

Commits on Nov 28, 2024

• typos

  evaleev

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  5d487c4

• factored out BoundaryConditions from funcdefaults.h

  evaleev

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  bf94970

• introduced Key::distsq_{bc,periodic} to compute |l|^2 for periodic and mixed BC

  evaleev

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  c5811cb

• Displacements ctor uses Key::distsq_periodic for PBC

  evaleev

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  aba1178

• FunctionImpl::do_apply : shell-based screening in PBC case computes distances using distsq_periodic

  evaleev

  committed
  602f4d3

Commits on Nov 29, 2024

• FunctionImpl::{do_apply,do_apply_directed_screening} : no need to consider periodic displacements since operator kernel includes lattice summation

  evaleev

  committed
  4ae06b0

Commits on Dec 3, 2024

• [stubmpi] implement Gather, Gatherv, and Type_get_extent

  evaleev

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  9db4790

Commits on Dec 4, 2024

• typos

  evaleev

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  6ecab21

• SeparatedConvolution can deal with mixed boundary conditions (periodic in some directions, nonperiodic in others) ... ?

  Show description for 24db345
  evaleev

  committed
  24db345

• introduced array_of_bools, an ergonomic sequence of bools

  evaleev

  committed
  992195a

Commits on Dec 5, 2024

• Displacements: periodic displacements are generated according to the boundary conditions active

  evaleev

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  0502f6e

• introduced array_of_bools::{and,or}_{front,back}

  evaleev

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  e7c5c1f

• enforce_bc: handle multiple displacements

  evaleev

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  e4ce92a

• boundary condition handling switched to array_of_bools

  Show description for f2bae3e
  evaleev

  committed
  f2bae3e

Commits on Dec 6, 2024

• enforce_in_volume(n,l) takes l by const ref

  evaleev

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  5db605c

• FunctionDefaults: boundary conditions set before set_defaults or startup are not reset by those functions

  evaleev

  committed
  25dea91

• Displacements: generate periodic displacements on the first call, even if the boundary conditions set at the time are not periodic, since that's the current default behavior. If periodic boundary c…

  Show description for 23ec4de
  evaleev

  committed
  23ec4de

• BoundaryConditions: array ctors

  evaleev

  committed
  4d1174b

Commits on Dec 10, 2024

• typo

  evaleev

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  c89faf4

• Convolution1D: arg really stands for wavenumber

  evaleev

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  52535a5

Commits on Dec 12, 2024

• copied Kahan accumulator from MPQC

  evaleev

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  fbbceb3

• GaussianConvolution1D supports range restriction on kernel

  evaleev

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  ccbb1e8

• testing rang-restricted rnlp (aka trnlp) + cleanup of test_rnlp

  evaleev

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  488a603

• typo

  evaleev

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  4967add

Commits on Dec 13, 2024

• caching GaussianConvolution1D takes into account bloch-k and D

  evaleev

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  18c7e19

• can construct range-restricted versions of integral operators

  evaleev

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  befc1f8

• fixed Convolution1D::get_issmall for range-restricted case

  Show description for 9e92446
  evaleev

  committed
  9e92446

• can construct range-limited operators with range limits specified for each axis to handle mixed BC

  evaleev

  committed
  c149748

Commits on Dec 16, 2024

• minor cleanup for issmall

  evaleev

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  341ccfc

• small test for range-limited rnlij

  evaleev

  committed
  d0f0227

• bigger test for range-limited rnlij

  evaleev

  committed
  96f3563

Commits on Dec 17, 2024

• yet bigger test for range-limited rnlij

  evaleev

  committed
  8bd0652

Commits on Dec 18, 2024

• typo

  evaleev

  committed
  2dfa2f4

• introduced madness:is_trivially_copyable trait (can be specialized to override legally-required limitations of std::is_trivially_copyable)

  evaleev

  committed
  3f33d06

Commits on Dec 21, 2024

• typo

  evaleev

  committed
  2d8e16e

Commits on Dec 27, 2024

• introduced SeparatedConvolution::get_{k,rank}

  evaleev

  committed
  d27d486

• Merge branch 'refs/heads/master' into jm/cleanup/nuclear-density-functor

  evaleev

  committed
  a69e9b3

Commits on Dec 30, 2024

• typo

  evaleev

  committed
  d8ae908

Commits on Jan 1, 2025

• kernel range restriction of a convolution is encoded by a std::optional, not plain int

  Show description for e1686f4
  evaleev

  committed
  e1686f4

• Q: why Convolution1D::nonstandard differs from MRAQC paper appendix?

  Show description for 862a556
  evaleev

  committed
  862a556

• missing #includes and fwd decls

  evaleev

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  0892d88

• typos

  evaleev

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  475fad8