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davidbowler merged 1 commit into from
Feb 11, 2026
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Add citations for LibXC #434

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14 changes: 12 additions & 2 deletions docs/installing.rst
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Expand Up @@ -43,8 +43,10 @@ a working MPI installation including a Fortran90 compiler (often
can be obtained from `the netlib repository <http://www.netlib.org/scalapack/>`_ if
you need to compile it)

Additionally, Conquest can use LibXC if it is available (v4.x or
later).
Additionally, Conquest can use `ELPA <https://elpa.mpcdf.mpg.de/index.html>`_ as an
alternative to ScaLAPACK (with GPU implementations also available).
It will also use `LibXC <https://libxc.gitlab.io/>`_ if it is
available (v4.x or later) :cite:`i-Lehtola:2018le`.

The library locations are set in the ``system.make`` file in the ``src/system``
directory, along with other parameters needed for compilation. The default file
Expand Down Expand Up @@ -223,5 +225,13 @@ Compile CONQUEST

dos2unix ./makedeps # For Windows Subsystem for Linux (WSL), there may be some incompatibilities thus file conversion is recommended.
make # Or make -j`nproc` for parallel compilation using all available cores

Go to :ref:`top <install>`

.. bibliography:: references.bib
:cited:
:labelprefix: I
:keyprefix: i-
:style: unsrt

Go to :ref:`top <install>`
16 changes: 13 additions & 3 deletions docs/references.bib
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@@ -1,12 +1,22 @@
%% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/
%% https://bibdesk.sourceforge.io/


%% Created for David Bowler at 2019-12-20 09:46:12 +0000
%% Created for David Bowler at 2026-02-11 11:22:57 +0000


%% Saved with string encoding Unicode (UTF-8)



@article{Lehtola:2018le,
author = {Lehtola, Susi and Steigemann, Conrad and Oliveira, Micael J. T. and Marques, Miguel A. L.},
doi = {10.1016/j.softx.2017.11.002},
journal = {SoftwareX},
pages = {1--5},
title = {Recent developments in libxc —A comprehensive library of functionals for density functional theory},
volume = {7},
year = {2018}}

@article{Torralba:2009nr,
author = {Torralba, Antonio S and Bowler, David R and Miyazaki, Tsuyoshi and Gillan, Michael J},
doi = {10.1021/ct8005425},
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11 changes: 7 additions & 4 deletions src/XC_LibXC_v5_module.f90
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Expand Up @@ -126,9 +126,9 @@ subroutine init_xc
call xc_f03_version(vmajor, vminor, vmicro)
if(inode==ionode.AND.iprint_ops>0) then
if(vmajor>2) then
write(io_lun,'(4x,"LibXC version: ",I2,".",I2,".",I2)') vmajor, vminor, vmicro
write(io_lun,'(4x,"Using LibXC version: ",I2,".",I2,".",I2)') vmajor, vminor, vmicro
else
write(io_lun,'(4x,"LibXC version: ",I2,".",I2)') vmajor, vminor
write(io_lun,'(4x,"Using LibXC version: ",I2,".",I2)') vmajor, vminor
end if
end if
! Identify the functional
Expand Down Expand Up @@ -313,15 +313,18 @@ subroutine write_xc_refs
implicit none

integer :: i, j
character(len=120) :: ref
character(len=200) :: ref

call xc_f03_reference(ref)
write(io_lun,fmt='(/4x,"LibXC reference: ",a)') ref
write(io_lun,fmt='(4x,"XC references from LibXC:")')
do j=1,n_xc_terms
i = 0
ref = xc_f03_func_reference_get_ref(xc_f03_func_info_get_references(xc_info(j),i))
write(io_lun,fmt='(6x,a)') trim(ref)
do while(i >= 0)
write(io_lun, '(6x,a)') trim(ref)
ref = xc_f03_func_reference_get_ref(xc_f03_func_info_get_references(xc_info(j),i))
write(io_lun, '(6x,a)') trim(ref)
end do
end do
return
Expand Down