From 5f1d7eea9b1f0b014273ca69ebafa8d10cdc2ddb Mon Sep 17 00:00:00 2001 From: David Bowler Date: Wed, 11 Feb 2026 11:37:38 +0000 Subject: [PATCH] Add citations for LibXC Citation for LibXC added to output file, and URL and citation added to manual (under Installation). Added URL for ELPA at the same time. --- docs/installing.rst | 14 ++++++++++++-- docs/references.bib | 16 +++++++++++++--- src/XC_LibXC_v5_module.f90 | 11 +++++++---- 3 files changed, 32 insertions(+), 9 deletions(-) diff --git a/docs/installing.rst b/docs/installing.rst index e50dc5c0..621f148c 100644 --- a/docs/installing.rst +++ b/docs/installing.rst @@ -43,8 +43,10 @@ a working MPI installation including a Fortran90 compiler (often can be obtained from `the netlib repository `_ if you need to compile it) -Additionally, Conquest can use LibXC if it is available (v4.x or -later). +Additionally, Conquest can use `ELPA `_ as an +alternative to ScaLAPACK (with GPU implementations also available). +It will also use `LibXC `_ 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 @@ -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 ` +.. bibliography:: references.bib + :cited: + :labelprefix: I + :keyprefix: i- + :style: unsrt + +Go to :ref:`top ` diff --git a/docs/references.bib b/docs/references.bib index 8144fe1c..606a2df9 100644 --- a/docs/references.bib +++ b/docs/references.bib @@ -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}, diff --git a/src/XC_LibXC_v5_module.f90 b/src/XC_LibXC_v5_module.f90 index 857c6ea3..4a1ff531 100644 --- a/src/XC_LibXC_v5_module.f90 +++ b/src/XC_LibXC_v5_module.f90 @@ -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 @@ -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