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Lgplv2.1 #585

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4347a39
workaround for ifx linking problem for library test (c interface)
Mar 17, 2025
19c00e3
add most significant changes to CHANGELOG
Mar 31, 2025
141f025
Small corrections in solutions booklet
Apr 1, 2025
f980ea9
update c interface readme
Apr 2, 2025
1e699a1
remove/rollback unnecessary restriction of kpoint(1) = 0
Apr 9, 2025
a143e86
overwrite LICENSE file
Apr 22, 2025
f8eb6c8
adopt LGPL in header text
Apr 22, 2025
c9b32e1
ignore relative error of values~zero in geninterp tests
Feb 3, 2026
6008ae1
add additional tests to cmake setup
Feb 3, 2026
e276ad9
gitignore some incidental test outputs
Feb 3, 2026
f5640a3
Bug fix for Stengel-Spalding with guiding_centres
Feb 4, 2026
eb851ff
only test C interface when actually built
Feb 4, 2026
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24 changes: 24 additions & 0 deletions CHANGELOG.md
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# CHANGELOG of Wannier90

## v4.0.0 (2nd April 2025)

### New Wannier90 features

- Library redesign enabling all wannier90.x functionality via fortran and c interfaces in serial and parallel

- Implements translationally-invariant formulation for position related matrix elements [[#553]](https://github.com/wannier-developers/wannier90/pull/533)

- Allows explicit specification of k-point lists, simplifying band structure comparisons [[#519]](https://github.com/wannier-developers/wannier90/pull/519)

- Implements higher-order finite difference methods [[#504]](https://github.com/wannier-developers/wannier90/pull/504)

- Implementation of Stengel-Spaldin Functional in Wannierization [[#498]](https://github.com/wannier-developers/wannier90/pull/498)

- Introduction of Cmake build system [[#497]](https://github.com/wannier-developers/wannier90/pull/487)

- Adopts readthedocs for documentation [[#493]](https://github.com/wannier-developers/wannier90/pull/493)

- Add projectability-disentangled Wannier functions [[#338](https://github.com/wannier-developers/wannier90/pull/448)

### New postw90 features

### Various improvements and bugfixes

## v3.1.0 (5th March 2020)

### New features
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2 changes: 1 addition & 1 deletion CONTRIBUTING.md
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Expand Up @@ -12,7 +12,7 @@ As the community of developers grows, it is important to maintain a degree of co
- contain the `IMPLICIT NONE` statement
- depend on as few other modules as possible
- be declared `PRIVATE` and have a minimal set of public entities
- start with the GPL header that is common to all module files
- start with the Lesser-GPL (LGPL) header that is common to all module files
- be properly annotated with Fortran Documenter (FORD) comments
* Subroutines that are public should be named with a common prefix associated with the module in which they sit. E.g., the names of public subroutines in `wannierise_mod.F90` start with `wann_`, etc.
* Variable, parameter, function, subroutine and module names should be informative and, in so far as possible, maintain consistency of style with existing names
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683 changes: 422 additions & 261 deletions LICENSE
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2 changes: 1 addition & 1 deletion README.rst
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Expand Up @@ -76,7 +76,7 @@ For the method please cite:
Licence
+++++++

The Wannier90 code is licensed under GPLv2.
The Wannier90 code is licensed under LGPLv2.1.
You can read the licence text in the LICENSE file in the root directory
of the Wannier90 distribution.

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4 changes: 2 additions & 2 deletions docs/docs/tutorials/tutorial_34.md
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Expand Up @@ -163,8 +163,8 @@ For more details on the methodology, see Ref.[@Qiao2023-pdwf].
pw.x < graphene.nscf > nscf.out
```

7. Run `pw.x` to generate a list of the required overlaps (written into the
`graphene.nnkp` file).
7. Run `wannier90.x -pp` to generate a list of the required overlaps (written
into the `graphene.nnkp` file).

!!! note

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2 changes: 1 addition & 1 deletion docs/solution_booklet/Example1.tex
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Expand Up @@ -58,7 +58,7 @@ \section{Gallium Arsenide --- MLWFs for the valence bands}
\begin{tcolorbox}[colback=blue!10,hbox,title=Xcrysden: {\tt Tools} $\mapsto$ {\tt Data Grid}]
{\tt
Degree of triCubic Spline = 3;
Isovolume = 0.95;
Isovalue = 0.95;
Render +/- isovalue = yes
}
\end{tcolorbox}
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2 changes: 1 addition & 1 deletion docs/solution_booklet/Example8.tex
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Expand Up @@ -117,7 +117,7 @@ \subsection*{Density of states}
{\includegraphics[width=0.5\columnwidth]{figure/example08/convergence_dos_up_integral.pdf}}
\subfloat[$N_{\uparrow+\downarrow}$]
{\includegraphics[width=0.5\columnwidth]{figure/example08/convergence_dos_tot_integral.pdf}}
\caption{Panel (a) interpolated DOS for the up-spin channel of bcc iron for different $\mathbf{k}$-mesh sizes. Panel (b) corresponding integrated DOS. The integral of the DOS is used as a convergence criterion. $N_{\uparrow+\downarrow}$ has been scaled such as the final value is equal to the total number of electrons.}\label{fig8.2}
\caption{Panel (a) interpolated DOS for the down-spin channel of bcc iron for different $\mathbf{k}$-mesh sizes. Panel (b) corresponding integrated DOS. The integral of the DOS is used as a convergence criterion. $N_{\uparrow+\downarrow}$ has been scaled such as the final value is equal to the total number of electrons.}\label{fig8.2}
\end{figure}
\end{itemize}
\clearpage
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15 changes: 15 additions & 0 deletions src/CMakeLists.txt
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#!--------------------------------------------------------------!
#! This file is distributed as part of the Wannier90 code and !
#! under the terms of the !
#! !
#! GNU Lesser General Public License, version 2.1 !
#! !
#! see file `LICENSE' in the root directory of the Wannier90 !
#! distribution, or https://www.gnu.org/licenses/lgpl-2.1.html !
#! !
#! The webpage of the Wannier90 code is www.wannier.org !
#! !
#! The Wannier90 code is hosted on GitHub !
#! https://github.com/wannier-developers/wannier90 !
#!--------------------------------------------------------------!

## Source files definitions
target_sources(Wannier90_lib PRIVATE
c_interface.F90
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15 changes: 15 additions & 0 deletions src/c_interface.F90
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!!-*- mode: F90 -*-!
!------------------------------------------------------------!
! This file is distributed as part of the Wannier90 code and !
! under the terms of the !
! !
! GNU Lesser General Public License, version 2.1 !
! !
! see file `LICENSE' in the root directory of the Wannier90 !
! distribution or https://www.gnu.org/licenses/lgpl-2.1.html !
! !
! The webpage of the Wannier90 code is www.wannier.org !
! !
! The Wannier90 code is hosted on GitHub !
! https://github.com/wannier-developers/wannier90 !
!------------------------------------------------------------!

module w90_library_c
!Fortran 2018: Assumed-length character dummy argument ‘keyword’ at (1) of procedure ‘cset_option_int’ with BIND(C) attribute
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12 changes: 7 additions & 5 deletions src/comms.F90
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!-*- mode: F90 -*-!
!------------------------------------------------------------!
! This file is distributed as part of the Wannier90 code and !
! under the terms of the GNU General Public License. See the !
! file `LICENSE' in the root directory of the Wannier90 !
! distribution, or http://www.gnu.org/copyleft/gpl.txt !
! under the terms of the !
! !
! The webpage of the Wannier90 code is www.wannier.org !
! GNU Lesser General Public License, version 2.1 !
! !
! see file `LICENSE' in the root directory of the Wannier90 !
! distribution or https://www.gnu.org/licenses/lgpl-2.1.html !
! !
! The Wannier90 code is hosted on GitHub: !
! The webpage of the Wannier90 code is www.wannier.org !
! !
! The Wannier90 code is hosted on GitHub !
! https://github.com/wannier-developers/wannier90 !
!------------------------------------------------------------!
! !
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12 changes: 7 additions & 5 deletions src/constants.F90
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!-*- mode: F90 -*-!
!------------------------------------------------------------!
! This file is distributed as part of the Wannier90 code and !
! under the terms of the GNU General Public License. See the !
! file `LICENSE' in the root directory of the Wannier90 !
! distribution, or http://www.gnu.org/copyleft/gpl.txt !
! under the terms of the !
! !
! The webpage of the Wannier90 code is www.wannier.org !
! GNU Lesser General Public License, version 2.1 !
! !
! see file `LICENSE' in the root directory of the Wannier90 !
! distribution or https://www.gnu.org/licenses/lgpl-2.1.html !
! !
! The Wannier90 code is hosted on GitHub: !
! The webpage of the Wannier90 code is www.wannier.org !
! !
! The Wannier90 code is hosted on GitHub !
! https://github.com/wannier-developers/wannier90 !
!------------------------------------------------------------!
! !
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12 changes: 7 additions & 5 deletions src/disentangle.F90
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!-*- mode: F90 -*-!
!------------------------------------------------------------!
! This file is distributed as part of the Wannier90 code and !
! under the terms of the GNU General Public License. See the !
! file `LICENSE' in the root directory of the Wannier90 !
! distribution, or http://www.gnu.org/copyleft/gpl.txt !
! under the terms of the !
! !
! The webpage of the Wannier90 code is www.wannier.org !
! GNU Lesser General Public License, version 2.1 !
! !
! see file `LICENSE' in the root directory of the Wannier90 !
! distribution or https://www.gnu.org/licenses/lgpl-2.1.html !
! !
! The Wannier90 code is hosted on GitHub: !
! The webpage of the Wannier90 code is www.wannier.org !
! !
! The Wannier90 code is hosted on GitHub !
! https://github.com/wannier-developers/wannier90 !
!------------------------------------------------------------!
! !
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12 changes: 7 additions & 5 deletions src/error.F90
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!-*- mode: F90 -*-!
!------------------------------------------------------------!
! This file is distributed as part of the Wannier90 code and !
! under the terms of the GNU General Public License. See the !
! file `LICENSE' in the root directory of the Wannier90 !
! distribution, or http://www.gnu.org/copyleft/gpl.txt !
! under the terms of the !
! !
! The webpage of the Wannier90 code is www.wannier.org !
! GNU Lesser General Public License, version 2.1 !
! !
! see file `LICENSE' in the root directory of the Wannier90 !
! distribution or https://www.gnu.org/licenses/lgpl-2.1.html !
! !
! The Wannier90 code is hosted on GitHub: !
! The webpage of the Wannier90 code is www.wannier.org !
! !
! The Wannier90 code is hosted on GitHub !
! https://github.com/wannier-developers/wannier90 !
!------------------------------------------------------------!

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12 changes: 7 additions & 5 deletions src/error_base.F90
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!-*- mode: F90 -*-!
!------------------------------------------------------------!
! This file is distributed as part of the Wannier90 code and !
! under the terms of the GNU General Public License. See the !
! file `LICENSE' in the root directory of the Wannier90 !
! distribution, or http://www.gnu.org/copyleft/gpl.txt !
! under the terms of the !
! !
! The webpage of the Wannier90 code is www.wannier.org !
! GNU Lesser General Public License, version 2.1 !
! !
! see file `LICENSE' in the root directory of the Wannier90 !
! distribution or https://www.gnu.org/licenses/lgpl-2.1.html !
! !
! The Wannier90 code is hosted on GitHub: !
! The webpage of the Wannier90 code is www.wannier.org !
! !
! The Wannier90 code is hosted on GitHub !
! https://github.com/wannier-developers/wannier90 !
!------------------------------------------------------------!

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12 changes: 7 additions & 5 deletions src/hamiltonian.F90
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!-*- mode: F90 -*-!
!------------------------------------------------------------!
! This file is distributed as part of the Wannier90 code and !
! under the terms of the GNU General Public License. See the !
! file `LICENSE' in the root directory of the Wannier90 !
! distribution, or http://www.gnu.org/copyleft/gpl.txt !
! under the terms of the !
! !
! The webpage of the Wannier90 code is www.wannier.org !
! GNU Lesser General Public License, version 2.1 !
! !
! see file `LICENSE' in the root directory of the Wannier90 !
! distribution or https://www.gnu.org/licenses/lgpl-2.1.html !
! !
! The Wannier90 code is hosted on GitHub: !
! The webpage of the Wannier90 code is www.wannier.org !
! !
! The Wannier90 code is hosted on GitHub !
! https://github.com/wannier-developers/wannier90 !
!------------------------------------------------------------!
! !
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12 changes: 7 additions & 5 deletions src/io.F90
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!-*- mode: F90 -*-!
!------------------------------------------------------------!
! This file is distributed as part of the Wannier90 code and !
! under the terms of the GNU General Public License. See the !
! file `LICENSE' in the root directory of the Wannier90 !
! distribution, or http://www.gnu.org/copyleft/gpl.txt !
! under the terms of the !
! !
! The webpage of the Wannier90 code is www.wannier.org !
! GNU Lesser General Public License, version 2.1 !
! !
! see file `LICENSE' in the root directory of the Wannier90 !
! distribution or https://www.gnu.org/licenses/lgpl-2.1.html !
! !
! The Wannier90 code is hosted on GitHub: !
! The webpage of the Wannier90 code is www.wannier.org !
! !
! The Wannier90 code is hosted on GitHub !
! https://github.com/wannier-developers/wannier90 !
!------------------------------------------------------------!
! !
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18 changes: 9 additions & 9 deletions src/kmesh.F90
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!-*- mode: F90 -*-!
!------------------------------------------------------------!
! This file is distributed as part of the Wannier90 code and !
! under the terms of the GNU General Public License. See the !
! file `LICENSE' in the root directory of the Wannier90 !
! distribution, or http://www.gnu.org/copyleft/gpl.txt !
! under the terms of the !
! !
! The webpage of the Wannier90 code is www.wannier.org !
! GNU Lesser General Public License, version 2.1 !
! !
! see file `LICENSE' in the root directory of the Wannier90 !
! distribution or https://www.gnu.org/licenses/lgpl-2.1.html !
! !
! The Wannier90 code is hosted on GitHub: !
! The webpage of the Wannier90 code is www.wannier.org !
! !
! The Wannier90 code is hosted on GitHub !
! https://github.com/wannier-developers/wannier90 !
!------------------------------------------------------------!
! !
Expand Down Expand Up @@ -163,10 +165,8 @@ subroutine kmesh_get(kmesh_input, kmesh_info, print_output, kpt_latt, real_latti
l = lmn(1, loop); m = lmn(2, loop); n = lmn(3, loop)
!
vkpp = kpt_cart(:, nkp) + matmul(lmn(:, loop), recip_lattice)
!dist = sqrt((kpt_cart(1, 1) - vkpp(1))**2 &
! + (kpt_cart(2, 1) - vkpp(2))**2 + (kpt_cart(3, 1) - vkpp(3))**2)
dist = sqrt(vkpp(1)**2 + vkpp(2)**2 + vkpp(3)**2) !just assume a gamma-centred mesh JJ
!
dist = sqrt((kpt_cart(1, 1) - vkpp(1))**2 &
+ (kpt_cart(2, 1) - vkpp(2))**2 + (kpt_cart(3, 1) - vkpp(3))**2)
if ((dist .gt. kmesh_input%tol) .and. (dist .gt. dnn0 + kmesh_input%tol)) then
if (dist .lt. dnn1 - kmesh_input%tol) then
dnn1 = dist ! found a closer shell
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12 changes: 7 additions & 5 deletions src/library_extra.F90
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Expand Up @@ -38,14 +38,16 @@
! distribution. !
! !
! This file is distributed as part of the Wannier90 code and !
! under the terms of the GNU General Public License. See the !
! file `LICENSE' in the root directory of the Wannier90 !
! distribution, or http://www.gnu.org/copyleft/gpl.txt !
! under the terms of the !
! !
! The webpage of the Wannier90 code is www.wannier.org !
! GNU Lesser General Public License, version 2.1 !
! !
! see file `LICENSE' in the root directory of the Wannier90 !
! distribution or https://www.gnu.org/licenses/lgpl-2.1.html !
! !
! The Wannier90 code is hosted on GitHub: !
! The webpage of the Wannier90 code is www.wannier.org !
! !
! The Wannier90 code is hosted on GitHub !
! https://github.com/wannier-developers/wannier90 !
!------------------------------------------------------------!

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12 changes: 7 additions & 5 deletions src/library_interface.F90
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Expand Up @@ -38,14 +38,16 @@
! distribution. !
! !
! This file is distributed as part of the Wannier90 code and !
! under the terms of the GNU General Public License. See the !
! file `LICENSE' in the root directory of the Wannier90 !
! distribution, or http://www.gnu.org/copyleft/gpl.txt !
! under the terms of the !
! !
! The webpage of the Wannier90 code is www.wannier.org !
! GNU Lesser General Public License, version 2.1 !
! !
! see file `LICENSE' in the root directory of the Wannier90 !
! distribution or https://www.gnu.org/licenses/lgpl-2.1.html !
! !
! The Wannier90 code is hosted on GitHub: !
! The webpage of the Wannier90 code is www.wannier.org !
! !
! The Wannier90 code is hosted on GitHub !
! https://github.com/wannier-developers/wannier90 !
!------------------------------------------------------------!

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