Code

Higher-order finite difference#504

Code

Merged

JeromeCCP9 merged 47 commits intowannier-developers:developwannier-developers/wannier90:developfrom manxkim:position_highermanxkim/wannier90:position_higherCopy head branch name to clipboardJun 24, 2024

+25,101-17,759

Commits

Commits on Feb 22, 2022

• Temporary implementation of 2nd-order finite-difference

  manxkim

  committed
  f3f8433

Commits on Mar 2, 2022

• Higher-order finite-difference b-vector generation

  manxkim

  committed
  a4258d4

Commits on Mar 3, 2022

• Variable names changed, comments deleted

  manxkim

  committed
  503fa3c

• made separate subroutines to find amat/check b1

  manxkim

  committed
  f8fb6c5

• added a test for higher-order(3rd) bweights

  manxkim

  committed
  dbbc0f5

Commits on Mar 8, 2022

• higher-order finite-difference using Nb vectors

  manxkim

  committed
  5677f57

• test for higher_order_simple

  manxkim

  committed
  1227992

Commits on Mar 11, 2022

• bugfix for finite_diff_order = 1

  manxkim

  committed
  89cd8d0

Commits on Mar 15, 2022

• Make bk and wb have the correct size for simple higher_order

  jaemolihm

  committed
  7e4a1dd

Commits on Mar 17, 2022

• Make test parser work with higher_order, simplify wout parser

  jaemolihm

  committed
  fe9d6ba

• Add category for test

  jaemolihm

  committed
  8d333f4

Commits on Mar 25, 2022

• avoid an unnecessary loop statement

  manxkim

  committed
  05a93a6

Commits on Mar 29, 2022

• bugfix for num_first_shells /= 1 cases

  manxkim

  committed
  6ebb989

Commits on Apr 25, 2022

• More digits to write Wannier centres and spreads

  manxkim

  committed
  dc9c609

• More spaces to write nnkpts in .nnkp files

  manxkim

  committed
  ed346ac

Commits on Apr 26, 2022

• fw.m, w must be greater than m

  manxkim

  committed
  6b00dcb

• mdfcation of criteria for B1 condition for simple algo.

  manxkim

  committed
  00efea4

Commits on Apr 28, 2022

• Now no need to check all shells for simple algo.

  manxkim

  committed
  0990fad

Commits on Apr 29, 2022

• skip the repetitive test

  manxkim

  committed
  51fe304

• allocation problem of dnn, nnshell, ... solved

  manxkim

  committed
  0b427a4

• nnlist and nncell work now

  manxkim

  committed
  4999280

Commits on May 4, 2022

• precision problem of higher order simple

  manxkim

  committed
  8d67245

Commits on May 6, 2022

• no need to use search_supcell_size

  manxkim

  committed
  d35e228

• do not print “higherorder satisfied” when order=1

  manxkim

  committed
  4c06dfc

Commits on Oct 5, 2022

• change tolerance

  manxkim

  committed
  7c9bce3

Commits on Apr 22, 2024

• Merge branch 'develop' of https://github.com/manxkim/wannier90 into position_higher

  manxkim

  committed
  9b0ff65

• merge sjhong6230's commits related to kmesh.F90

  manxkim

  committed
  1e44e75

• debugging

  manxkim

  committed
  060fef3

Commits on Apr 29, 2024

• readwrite_get_keyword: new parameters

  manxkim

  committed
  c88f504

• renaming two parameters

  manxkim

  committed
  fd5c39d

• renaming parameters_2

  manxkim

  committed
  c0537c9

• logic fixed

  manxkim

  committed
  c46469b

• explanation on i,j,l added

  manxkim

  committed
  f42e15b

• fixed an incorrectly fixed conflict

  manxkim

  committed
  0e5010a

• display of used shells, output of tests

  manxkim

  committed
  1f314a3

Commits on May 2, 2024

• list of used shells and their multiples

  manxkim

  committed
  d3cda02

Commits on May 16, 2024

• trivial

  manxkim

  committed
  ff4ed4f

• important: sequence of finding recip/inv_lattice

  manxkim

  committed
  a9fc7d2

• fixed a typo for shell_list

  manxkim

  committed
  ec80818

Commits on May 21, 2024

• four new tests

  manxkim

  committed
  7894255

• added a benchmark

  manxkim

  committed
  2c6cae4

Commits on May 22, 2024

• update docs: added the two new parameters

  manxkim

  committed
  f5b49d5

• auto-formatter

  manxkim

  committed
  6c704fb

Commits on May 23, 2024

• changed the digits of WF centre and spread

  manxkim

  committed
  8caaff2

Commits on May 29, 2024

• rearranging order of bvecs

  manxkim

  committed
  0e6c0e2

• rearranging the lines of mmn, chk files for lead

  manxkim

  committed
  a1a8d3e

Commits on Jun 24, 2024

• Merge branch 'develop' into position_higher

  JeromeCCP9

  authored
  ddab354