mirror of https://gitlab.com/QEF/q-e.git
Automatic documentation of EPW using FORD.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12453 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sponce
parent
471201791c
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title: EPW overview
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author: Samuel Poncé
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date: 01-06-2016
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<div style="text-align:center"><img src ="http://epw.org.uk/figures/logo_v7.png" width="600"></div>
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EPW is an open-source F90/MPI code which calculates properties related to the electron-phonon interaction
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using [Density-Functional Perturbation Theory](http://journals.aps.org/rmp/abstract/10.1103/RevModPhys.73.515)
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and [Maximally Localized Wannier Functions](http://journals.aps.org/prb/abstract/10.1103/PhysRevB.56.12847).
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EPW is licensed under a [[GNU General Public License]](http://www.gnu.org/licenses/gpl-3.0.en.html)
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EPW is part of the [[Quantum Espresso]](http://www.quantum-espresso.org/) software package.
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## Installation
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The EPW software is only tested and intened to run on Linux (Mac OS might work but not tested).
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* Download the latest version of [[Quantum-ESPRESSO]](http://www.qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseBrowse&frs_package_id=18).
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* Unpack and configure Quantum-ESPRESSO
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```bash
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tar -xvf espresso-5.4.0.tar.gz && cd espresso-5.4.0 && ./configure
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```
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* Compile EPW (this will also compile pwscf, phonon, and wannier90)
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```bash
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make -j 4 pwall
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make -j 4 ph
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make -j 4 epw
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```
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* The executable will be available in espresso-5.4.0/bin/epw.x or espresso-5.4.0/EPW/bin/epw.x
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title: EPW
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project_dir: ./src
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output_dir: ./doc
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project_website: http://epw.org.uk/
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summary: EPW is the short name for "Electron-phonon Wannier". EPW is an open-source F90/MPI code which calculates properties related to the electron-phonon interaction using Density-Functional Perturbation Theory and Maximally Localized Wannier Functions.
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authors: Samuel Poncé
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Roxana Margine
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Carla Verdi
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Feliciano Giustino
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author_description: The EPW project is mainly developed at the university of Oxford.
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github: https://github.com/sponce24
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email: samuel.pon@gmail.com
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project_sourceforge: http://qeforge.qe-forge.org/gf/project/q-e/
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predocmark: >
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media_dir: ./media
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page_dir: ./Ford
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docmark_alt: #
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predocmark_alt: <
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display: public
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private
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source: false
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graph: true
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macro: TEST
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LOGIC=.true.
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extra_mods: json_module: http://jacobwilliams.github.io/json-fortran/
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futility: http://cmacmackin.github.io
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license: GNU
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extra_filetypes: sh #
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EPW is the short name for "Electron-phonon Wannier". EPW is an open-source F90/MPI
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code which calculates properties related to the electron-phonon interaction
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using [Density-Functional Perturbation Theory](http://journals.aps.org/rmp/abstract/10.1103/RevModPhys.73.515)
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and [Maximally Localized Wannier Functions](http://journals.aps.org/prb/abstract/10.1103/PhysRevB.56.12847).
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EPW is developed and maintained by [Samuel Poncé](http://giustino.materials.ox.ac.uk/index.php/Site/SamuelPonc%e9), [Roxana Margine](http://www.binghamton.edu/physics/people/margine.html), [Carla Verdi](http://giustino.materials.ox.ac.uk/index.php/Site/CarlaVerdi), and [Feliciano Giustino](http://giustino.materials.ox.ac.uk/).
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The reference technical manuscript for the latest pubic release is:
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[EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions](http://arxiv.org/abs/1604.03525)
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by S. Poncé, E. R. Margine, C. Verdi, and F. Giustino.
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@Note
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Since 26 April 2016 EPW is distributed as part of the [Quantum ESPRESSO](http://www.quantum-espresso.org/) suite.
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The code was written by Feliciano Giustino (EPW v1) and Jesse Noffsinger (EPW v2) while
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at the University of California, Berkeley. Brad Malone (Harvard) and Cheol-Hwan Park
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(Seoul National University) contributed with tests and benchmarks.
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Roxana Margine implemented the anisotropic Eliashberg theory while at the University of Oxford (EPW v3).
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Samuel Poncé (Oxford) made the code compatible with the latest version of Quantum Espresso v5
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in the latest release EPW v4. Carla Verdi (Oxford) developed the electron-phonon interpolation
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for polar materials including Froehlich correction (released within EPW v4).
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EPW is based on the method introduced in F. Giustino et al, [Phys. Rev. B 76, 165108 (2007)](http://journals.aps.org/prb/abstract/10.1103/PhysRevB.76.165108).
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An extended description of the first public release has been published in
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J. Noffsinger et al, [Comput. Phys. Comm. 181, 2140 (2010)](http://www.sciencedirect.com/science/article/pii/S0010465510003218). The extension of EPW to include the
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anisotropic Midgal-Eliashberg theory is based on the method described in
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E. R. Margine et al, [Phys. Rev. B 87, 024505 (2013)](http://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.024505).
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The latest release of the code is described in S. Poncé et al, [arXiv:1604.03525](http://arxiv.org/abs/1604.03525).
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!-----------------------------------------------------------------------
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SUBROUTINE elphon_shuffle_wrap
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!-----------------------------------------------------------------------
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!
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! Electron-phonon calculation with Wannier functions: load all phonon q's
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!
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! 09/2009 This subroutine is the main driver of the electron-phonon
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! calculation. It first calculates the electron-phonon matrix elements
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! on the coarse mesh and then passes the data off to ephwann_shuffle
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! to perform the interpolation.
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!
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!!
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!! Electron-phonon calculation with Wannier functions: load all phonon q's
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!!
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!! This subroutine is the main driver of the electron-phonon
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!! calculation. It first calculates the electron-phonon matrix elements
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!! on the coarse mesh and then passes the data off to [[ephwann_shuffle]]
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!! to perform the interpolation.
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!!
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!-----------------------------------------------------------------------
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!
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#ifdef __PARA
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@ -64,49 +64,130 @@
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#ifdef __NAG
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USE f90_unix_io, ONLY : flush
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#endif
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! --------------------------------------------------------------
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implicit none
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!
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integer :: sym_smallq(48)
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!
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real(kind=DP), allocatable :: xqc_irr(:,:), wqlist_irr(:), xqc(:,:), wqlist(:)
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! the qpoints in the irr wedge
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! the corresponding weigths
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! the qpoints in the uniform mesh
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! the corresponding weigths
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integer :: nqc_irr, nqc, max, nqxq_tmp, ibnd, ik, ios, &
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dummy1, dummy2, ik_start, ik_stop
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! number of qpoints in the irreducible wedge
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! number of qpoints on the uniform grid
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!
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! symmetry-related variables
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!
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integer :: gmapsym(ngm,48)
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! correspondence G -> S(G)
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complex(kind=DP) :: eigv (ngm, 48)
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! e^{ iGv} for 1...nsym (v the fractional translation)
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complex(kind=DP) :: cz1( nmodes, nmodes), cz2(nmodes, nmodes)
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! the eigenvectors for the first q in the star
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! the rotated eigenvectors, for the current q in the star
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!
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integer :: nq, isq (48), imq
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! degeneracy of the star of q
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! index of q in the star of a given sym.op.
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! index of -q in the star of q (0 if not present)
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integer :: sym_sgq(48)
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! the symmetries giving the q point iq in the star
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real(kind=DP) :: sxq (3, 48), et_tmp(nbnd, nkstot)
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! list of vectors in the star of q
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integer :: i, j, iq, iq_irr, isym, &
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iq_first, jsym, ism1, nsq, ipol, jpol, ierr, iunpun
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real(kind=DP) xq0(3), aq(3), saq(3), raq(3), ft1, ft2, ft3
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! REAL(DP) :: w2(3*nat) ! dummy here
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logical :: sym(48), eqvect_strict, nog, symmo, exst
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character (len=256) :: tempfile, dirname,filename
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character (len=256) :: tempfile
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!! Temporary .eig file
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character (len=256) :: dirname
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!! Name of the directory
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character (len=256) :: filename
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!! Name of the file
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#ifdef __PARA
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character (len=3) :: filelab
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!! Append the number of the core that works on that file
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#endif
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CHARACTER(LEN=6), EXTERNAL :: int_to_char
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character(len=6), external :: int_to_char
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!! Transfor an int to a character
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logical :: sym(48)
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!! Logical vectors that says which crystal symmetries exists in our system
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logical :: eqvect_strict
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!! This function test if two tridimensional vectors are equal
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logical :: nog
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!! Tell you if G=0 or not in $S(q0)+G=q$
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logical :: symmo
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!! Check whether the symmetry belongs to a symmorphic group
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logical :: exst
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!! Tells if a file exists.
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!
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integer :: sym_smallq(48)
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!! Set of all symmetries for the small group of one q.
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!! This is a subset of total crystal symmetries that remains
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!! after the q-point pertubation.
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integer :: nqc_irr
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!! Number of qpoints in the irreducible wedge
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integer :: nqc
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!! Number of qpoints on the uniform grid
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integer :: maxvalue
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!! Temporary integer for max value
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integer :: nqxq_tmp
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!! Maximum G+q length ?
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integer :: ibnd
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!! Band index
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integer :: ik
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!! Total k-point index
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integer :: ios
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!! Contains the state of the opened file
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integer :: dummy1
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!! Dummy variable
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integer :: dummy2
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!! Dummy variable
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integer :: ik_start
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!! Lower bound for the k-point of the coarse grid in parallel
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integer :: ik_stop
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!! Higher bound for the k-point of the coarse grid in parallel
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integer :: gmapsym(ngm,48)
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!! Correspondence G -> S(G)
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integer :: nq
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!! Degeneracy of the star of q
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integer :: isq (48)
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!! Index of q in the star of a given sym.op.
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integer :: imq
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!! Index of -q in the star of q (0 if not present)
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integer :: sym_sgq(48)
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!! The symmetries giving the q point iq in the star
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integer :: i
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!! Index for the star of q points
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integer :: j
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!! Cartesian inddex
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integer :: iq
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!! Q-index
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integer :: iq_irr
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!! Irreducible q-index
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integer :: isym
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!! Index of symmetry
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integer :: iq_first
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!! First q in the star of q
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integer :: jsym
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!! Symmetry index
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integer :: ism1
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!! Inverse of the symmetry
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integer :: nsq
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!! The number of degeneracy of the small group for this iq in the star
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integer :: ipol
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!! Polarization index
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integer :: jpol
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!! Polarization index
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integer :: ierr
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!! Error index when reading/writing a file
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integer :: iunpun
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!! Unit of the file
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!
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real(kind=DP), allocatable :: xqc_irr(:,:)
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!! The qpoints in the irr wedge
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real(kind=DP), allocatable :: wqlist_irr(:)
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!! The corresponding weigths
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real(kind=DP), allocatable :: xqc(:,:)
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!! The qpoints in the uniform mesh
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real(kind=DP), allocatable :: wqlist(:)
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!! The corresponding weigths
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real(kind=DP) :: sxq (3, 48)
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!! List of vectors in the star of q
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real(kind=DP) :: et_tmp(nbnd, nkstot)
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!! Temporary array containing the eigenvalues (KS or GW) when read from files
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real(kind=DP) :: xq0(3)
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!! Current coarse q-point
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real(kind=DP) :: aq(3)
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!! Store the current q-point for symmetry multiplication
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real(kind=DP) :: saq(3)
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!! Rotated q-point
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real(kind=DP) :: raq(3)
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!! Rotate q-point in cartesian coordinate
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real(kind=DP) :: ft1
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!! Fractional translation x
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real(kind=DP) :: ft2
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!! Fractional translation y
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real(kind=DP) :: ft3
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!! Fractional translation z
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!
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complex(kind=DP) :: eigv (ngm, 48)
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!! $e^{ iGv}$ for 1...nsym (v the fractional translation)
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complex(kind=DP) :: cz1( nmodes, nmodes)
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!! The eigenvectors for the first q in the star
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complex(kind=DP) :: cz2(nmodes, nmodes)
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!! The rotated eigenvectors, for the current q in the star
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!
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! ---------------------------------------------------------------------
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!
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CALL start_clock ( 'elphon_wrap' )
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!
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#endif
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!
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! fix for uspp
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max = nqxq
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maxvalue = nqxq
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DO iq = 1, nqc_irr
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nqxq_tmp = INT( ( (sqrt(gcutm) + sqrt(xqc_irr(1,iq)**2 + &
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xqc_irr(2,iq)**2 + xqc_irr(3,iq)**2) ) &
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/ dq + 4) * cell_factor )
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IF (nqxq_tmp .gt. max) max = nqxq_tmp
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IF (nqxq_tmp .gt. maxvalue) maxvalue = nqxq_tmp
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ENDDO
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IF (max .gt. nqxq) then
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IF (maxvalue .gt. nqxq) then
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IF (allocated(qrad)) deallocate(qrad)
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allocate (qrad (max, nbetam*(nbetam+1)/2,lmaxq, nsp))
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allocate (qrad (maxvalue, nbetam*(nbetam+1)/2,lmaxq, nsp))
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ENDIF
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IF (nkstot .ne. nk1*nk2*nk3 ) &
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CALL errore('elphon_shuffle_wrap','nscf run inconsistent with epw input',1)
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! Adapted from PH/ph.f90
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!-----------------------------------------------------------------------
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PROGRAM epw
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!-----------------------------------------------------------------------
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!
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! This is the main EPW driver which sets the phases on the wavefunctions,
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! calls wannierize and elphon_shuffle_wrap
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!
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! 8/13/08 removed epsil variables, fildyn, ldisp
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!
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! 8/14/08 lnscf is unnecessary, as is nqs,iq_start
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! 8/15/08 recover has been cut
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! 02/2009 in state of v0.2 Barely resembles phonon.f90
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!
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!! author: Samuel Ponce', Roxana Margine, Carla Verdi, Feliciano Giustino
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!! version: v4.0
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!! license: GNU
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!! summary: EPW main driver
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!!
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!! This is the main EPW driver which sets the phases on the wavefunctions,
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!! calls [[wann_run]] and [[elphon_shuffle_wrap]]
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!!
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!! @Note
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!! 8/14/08 lnscf is unnecessary, as is nqs,iq_start
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!!
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USE io_global, ONLY : stdout
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#ifdef __PARA
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USE mp, ONLY : mp_bcast, mp_barrier
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USE global_version, ONLY : version_number
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USE epwcom, ONLY : filukk, eliashberg, ep_coupling
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USE environment, ONLY : environment_start
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! SP: Move elph from control_ph to el_phon
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USE elph2, ONLY : elph
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USE elph2, ONLY : elph
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! Flag to perform an electron-phonon calculation. If .true.
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! the code will enter in [[elphon_shuffle_wrap]]
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!
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!
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implicit none
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!
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CHARACTER (LEN=12) :: code = 'EPW'
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INTEGER :: ierr
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!! Name of the program
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!
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version_number = '4.0.0'
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!
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IF ( ep_coupling ) &
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WRITE( stdout, '(/5x,"Ultrasoft (Vanderbilt) Pseudopotentials")' )
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!
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! read in the input file
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! Read in the input file
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!
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CALL epw_readin
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!
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!
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CALL setphases_wrap
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!
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! Create U(k, k') localization matrix
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!
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IF (wannierize) THEN
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!
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! Create U(k, k') localization matrix
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!
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CALL wann_run
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ELSE
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!
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