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Library development: creation of data types and associated restructuring of the code #394

Merged
merged 491 commits into from
Feb 10, 2022
Merged

Library development: creation of data types and associated restructuring of the code #394

merged 491 commits into from
Feb 10, 2022

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mostofi
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@mostofi mostofi commented Jan 27, 2022

Further preparatory work for library-mode developments. These changes have been made by the team at STFC (Jerome Jackson, Barry Searle, Leon Petit, Martin Plummer). Variables have been organised into coherent Fortran types to shorten argument lists of subroutine calls and improve readability. There are several new files:

In src:

  • types.F90: definition of new types
  • wannier90_types.F90: definition of new types that are specific to the core wannier90 code
  • readwrite.F90: routines for reading parameters and writing output
  • wannier90_readwrite.F90: routines specific to the core wannier90 code for reading parameters and writing output

In src/postw90:

  • postw90_types.F90: definition of new types that are specific to postw90
  • postw90_readwrite.F90: routines specific to the postw90 for reading parameters and writing output

pleoluxbg and others added 30 commits May 12, 2021 13:05
@pleoluxbg
work on dos.F90 in postw90
47f8edd
catch all recognised keywords when parsing .win file (captures postw9…
a54f203 
…0.x keywords that are not otherwise parsed by wannier90.x, and vice versa)
@sstgfbc
With change to wannier90 types, chane w90_parameters to w90_param_types
13534ea
Merge branch 'input-parser-mod' into use-types
90535ff
@sstgfbc
Merge branch 'pw90-kpath' into use-types (kpath changes)
5dbf28e
@sstgfbc
Reset postw90 testsuite to contain wannier90 keywords
e3798b7
add dummy read for projections, fix dummy read for kpath
2a5b604
@pleoluxbg
edit boltzwann.F90
fc3aedb
@sstgfbc
Changes to postw90_common. Currently kslice, geninterp and gyrotropic
2dde126 
don't work as they haven't yet been changed by the others
use argument lists in get_oper.F90
5f01fd5
propagate changes coming from get_oper argument lists (work in progre…
3297973 
…ss: bug in geninterp)
correct number of k-points in geninterp (fix bug in last commit)
67bad52
@pleoluxbg
arguments geninterp.F90
bd97b02
@sstgfbc
Merge branch 'use-types' of github.com:ImperialCollegeLondon/wannier9…
6d4e1a6 
…0-libdev into pw90-common (merge pw90_common changes with updates to get_oper)
@sstgfbc
Tidy up some line formatting to reduce compiler warnings
c658bac
@sstgfbc
Fix the '-check all' issue with unallocated arrays in gyrotropic
afa66f3
@sstgfbc
All the gyrotropic_get_k_list arrays needed to be allocatable to pass…
d9f5fba 
… all

the postw90 Te tests
@sstgfbc
Tidy up some unused module parameters reported by the GNU compiler
0663e0c
@sstgfbc
Merge branch 'use-types' of github.com:ImperialCollegeLondon/wannier9…
e41ee76 
…0-libdev into pw90-common

(merge on geninterp changes)
@pleoluxbg
edit gyrotropic.F90
df495a8
@sstgfbc
Merge branch 'use-types' of github.com:ImperialCollegeLondon/wannier9…
c0aa04a 
…0-libdev into pw90-common (gyrotropic updates)
move get_oper data to a staging module while implementing arg lists
8835222
patch up some errors after rebase
6dddd43
@sstgfbc
Postw90_common doesn't currently need get_oper_data, and makefile dep…
4a62787 
…endencies

would need to change if it did.
@sstgfbc
Turn ws_distance into a type that is used in post wannier90
164150f
@sstgfbc
Localise use of get_oper_data in BGS files
6ec03e2
@sstgfbc
Remove get_oper_data from wan_ham
3f66822
@sstgfbc
Remove get_oper_data from spin
3e61cc9
@sstgfbc
Remove get_oper_data from kpath
ea0964b
@sstgfbc
Remove get_oper_data from berry
b9a3809
pleoluxbg and others added 25 commits October 20, 2021 11:39
@pleoluxbg
final couple of modified variables in postw90/dos.F90
6d837be
fix plot issues after merge (wannier tests pass; postw90 not building)
b6fe793
@sstgfbc
Add new commands from merge into postw90_readwrite and try to fix berry.
aa73430 
We still need to modify the calls to the new subroutines in get_oper
adapt (Ryoo) get_saa_r and get_sbb_r functions to new args
e65cca1
add strangely missing comm arg in legacy library
e5370a5
correct failure to initialise on_root and mpi issue in plot()
6cea6bb
add some notes describing new variables
4c292ae
remove irrelevant comments, remove parameters.F90
d9ffa8b
remove some outdated comments
9a87655
rename various public subroutines according to convention
d72199c
various cosmetic changes, remove some unused variables
748459e
further cosmetic changes
6e13ed6
filter with pre-commit
8ad1b9f
fixes line over-length
0a4cb3c
cleans up source code; removes dead comments
aed35ce
delete some likely uncompilable commented code; some cosmetic changes
dc38c62
cosmetic change
e15512a
improve long line wrapping
4a44d4a
consistently use (kind=dp)
388e0b6
style improvement
01fd729
cosmetic style changes
0222396
remove irrelevant comments from disentangle
33865e5
make subroutine name less insane
5826271
reinstate some commented out code in overlap.F90
7d9708c
@mostofi
Merge pull request #385 from mostofi/libdev_use-types
465131a 
Libdev use types
@jryates jryates merged commit bf0642b into develop Feb 10, 2022
@jryates jryates deleted the libdev_use-types branch February 10, 2022 13:07
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@jryates jryates jryates approved these changes

@giovannipizzi giovannipizzi Awaiting requested review from giovannipizzi

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@mostofi @jryates @pleoluxbg @sstgfbc @giovannipizzi