mirror of https://gitlab.com/QEF/q-e.git
Created documentation for the EPA code, renamed some internal variables to improve readability.
This commit is contained in:
Georgy Samsonidze
parent
b77613de7a
commit
32cd912137
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@ -263,6 +263,14 @@ input_description -distribution {Quantum Espresso} -package PWscf -program ph.x
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from the electron-phonon interactions
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using the optimized tetrahedron method.
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}
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opt -val 'epa' {
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Electron-phonon coupling matrix elements are written
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to file prefix.epa.k for further processing by program
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epa.x which implements electron-phonon averaged (EPA)
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approximation as described in G. Samsonidze & B. Kozinsky,
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Adv. Energy Mater. 2018, 1800246 doi:10.1002/aenm.201800246
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arXiv:1511.08115
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}
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info {
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For metals only, requires gaussian smearing.
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@ -1143,13 +1143,9 @@ END SUBROUTINE elphsum_simple
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SUBROUTINE elphfil_epa(iq)
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!-----------------------------------------------------------------------
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!
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! EPA (electron-phonon-averaged) approximation
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! Writes electron-phonon matrix elements to a file
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! Written by Georgy Samsonidze on 2015-01-28
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!
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! Adv. Energy Mater. 2018, 1800246
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! doi:10.1002/aenm.201800246
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! https://doi.org/10.1002/aenm.201800246
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! which is subsequently processed by the epa code
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! Original routine written by Georgy Samsonidze
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!
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!-----------------------------------------------------------------------
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USE cell_base, ONLY : ibrav, alat, omega, tpiba, at, bg
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@ -1,22 +1,64 @@
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!-----------------------------------------------------------------------
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!
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! EPA (electron-phonon-averaged) approximation
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! Averages electron-phonon matrix elements over k and q wavevectors
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! in the bins of incident and scattered electron energy grids
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! Written by Georgy Samsonidze from 2015-01-28 to 2015-05-11
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! Copyright (C) 2018 Quantum ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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! Adv. Energy Mater. 2018, 1800246
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! doi:10.1002/aenm.201800246
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! https://doi.org/10.1002/aenm.201800246
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!
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!-----------------------------------------------------------------------
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!----------------------------------------------------------------------------
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program epa
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!----------------------------------------------------------------------------
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!
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!! epa.x:
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!! reads electron-phonon coupling matrix elements produced by the
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!! phonon code with electron_phonon = 'epa', and makes a transformation
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!! from momentum to energy space according to electron-phonon averaged
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!! (EPA) approximation as described in G. Samsonidze & B. Kozinsky,
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!! Adv. Energy Mater. 2018, 1800246 doi:10.1002/aenm.201800246
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!! arXiv:1511.08115
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!!
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!! Input data:
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!!
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!! fin
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!! fout
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!! job
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!! edgev, stepv, nbinv, ivmin, ivmax
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!! edgec, stepc, nbinc, icmin, icmax
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!! stepg, nbing, ngmax
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!!
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!! fin : input file produced by the phonon code
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!! fout : output file used by the BoltzTraP code
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!! job : job type determines how to average the matrix elements
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!! - 'egrid' is to average within bins of regular energy
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!! grids (standard procedure)
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!! - 'bpair' is to average over individual pairs of bands
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!! (obsolete procedure)
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!! - 'ghist' is to construct the histogram for plotting
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!! a distribution of squared matrix elements
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!! edgev : grid edge of the valence energy grid (in eV), set to
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!! the valence band maximum
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!! stepv : grid step of the valence energy grid (in eV), set to
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!! a small negative value
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!! nbinv : number of bins in the valence energy grid
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!! ivmin/max : range of valence bands (0/0 for all valence bands)
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!! edgec : grid edge of the conduction energy grid (in eV), set to
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!! the conduction band minimum
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!! stepc : grid step of the conduction energy grid (in eV), set to
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!! a small positive value
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!! nbinc : number of bins in the conduction energy grid
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!! icmin/max : range of conduction bands (0/0 for all conduction bands)
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!! stepg : grid step for the histogram (in eV^2)
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!! nbing : number of bins for the histogram
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!! ngmax : maximum number of elements in one bin of the histogram
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!!
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!! For more details on how to set up the energy grids please refer to
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!! online documentation at https://github.com/mir-group/EPA
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!
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use kinds, only : dp
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use constants, only : ry_to_cmm1, rytoev, degspin, eps12
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implicit none
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integer, parameter :: nwin = 2
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integer, parameter :: ngrid = 2
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integer, parameter :: uni = 101
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integer, parameter :: uno = 102
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real(dp), parameter :: epsw2 = (20_dp / ry_to_cmm1)**2
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@ -25,17 +67,17 @@ program epa
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integer :: nmodes, nqs, nspin, nbnd, nkstot, nksqtot, &
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nat, nsymq, irotmq, iq, ik, ikk, ikq, ibnd, jbnd, &
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nu, mu, vu, ipert, jpert, ii, jj, kk, ll, ijob, &
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nev, bvmin, bvmax, nec, bcmin, bcmax, ndist, nepmax, &
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nemin, nemax, ne(nwin), nepair(nwin), bpair(2, nwin), &
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nbinv, ivmin, ivmax, nbinc, icmin, icmax, nbing, ngmax, &
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nbinmax, nbin(ngrid), nhist(ngrid), bpair(2, ngrid), &
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s(3, 3, 48), invs(48)
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real(dp) :: wtot, weight, factor, gbuf, gsum, &
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gmax, gstep, ev, dev, ec, dec, wspin, &
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ee(nwin), de(nwin), xq(3), at(3, 3), bg(3, 3)
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character(len=256) :: fni, fno, job, fmt
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stepg, edgev, stepv, edgec, stepc, wspin, &
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edge(ngrid), step(ngrid), xq(3), at(3, 3), bg(3, 3)
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character(len=256) :: fin, fout, job, fmt
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character(len=32) :: s1, s2, s3, s4, s5
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real(dp), allocatable :: ghist(:,:,:)
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real(dp), allocatable :: gdist(:,:,:)
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real(dp), allocatable :: gepair(:,:,:)
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real(dp), allocatable :: gavg(:,:,:,:)
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real(dp), allocatable :: wavg(:)
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real(dp), allocatable :: gtot(:,:,:)
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@ -56,53 +98,53 @@ program epa
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complex(dp), allocatable :: el_ph_sum(:,:)
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write(6, '("Reading standard input")')
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read(5, '(a)') fni
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read(5, '(a)') fno
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read(5, '(a)') fin
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read(5, '(a)') fout
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read(5, '(a)') job
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read(5, *) ev, dev, nev, bvmin, bvmax
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read(5, *) ec, dec, nec, bcmin, bcmax
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read(5, *) gmax, ndist, nepmax
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read(5, *) edgev, stepv, nbinv, ivmin, ivmax
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read(5, *) edgec, stepc, nbinc, icmin, icmax
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read(5, *) stepg, nbing, ngmax
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write(6, '(" input file name: ", a)') trim(fni)
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write(6, '(" output file name: ", a)') trim(fno)
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write(6, '(" input file name: ", a)') trim(fin)
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write(6, '(" output file name: ", a)') trim(fout)
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write(6, '(" job type: ", a)') trim(job)
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write(s1, '(f16.8)') ev
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write(s2, '(f16.8)') dev
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write(s3, '(i8)') nev
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write(s4, '(i8)') bvmin
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write(s5, '(i8)') bvmax
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write(6, '(" ev = ", a, " eV dev = ", a, " eV nev = ", &
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a, " bvmin = ", a, " bvmax = ", a)') trim(adjustl(s1)), &
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write(s1, '(f16.8)') edgev
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write(s2, '(f16.8)') stepv
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write(s3, '(i8)') nbinv
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write(s4, '(i8)') ivmin
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write(s5, '(i8)') ivmax
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write(6, '(" edgev = ", a, " eV stepv = ", a, " eV nbinv = ", &
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a, " ivmin = ", a, " ivmax = ", a)') trim(adjustl(s1)), &
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trim(adjustl(s2)), trim(adjustl(s3)), trim(adjustl(s4)), &
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trim(adjustl(s5))
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write(s1, '(f16.8)') ec
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write(s2, '(f16.8)') dec
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write(s3, '(i8)') nec
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write(s4, '(i8)') bcmin
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write(s5, '(i8)') bcmax
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write(6, '(" ec = ", a, " eV dec = ", a, " eV nec = ", &
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a, " bcmin = ", a, " bcmax = ", a)') trim(adjustl(s1)), &
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write(s1, '(f16.8)') edgec
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write(s2, '(f16.8)') stepc
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write(s3, '(i8)') nbinc
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write(s4, '(i8)') icmin
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write(s5, '(i8)') icmax
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write(6, '(" edgec = ", a, " eV stepc = ", a, " eV nbinc = ", &
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a, " icmin = ", a, " icmax = ", a)') trim(adjustl(s1)), &
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trim(adjustl(s2)), trim(adjustl(s3)), trim(adjustl(s4)), &
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trim(adjustl(s5))
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write(s1, '(f16.8)') gmax
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write(s2, '(i8)') ndist
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write(s3, '(i8)') nepmax
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write(6, '(" gmax = ", a, " eV^2 ndist = ", a, " nepmax = ", &
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write(s1, '(f16.8)') stepg
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write(s2, '(i8)') nbing
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write(s3, '(i8)') ngmax
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write(6, '(" stepg = ", a, " eV^2 nbing = ", a, " ngmax = ", &
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a)') trim(adjustl(s1)), trim(adjustl(s2)), trim(adjustl(s3))
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if (trim(job) .eq. 'bpair') then
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ijob = 1
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elseif (trim(job) .eq. 'egrid') then
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ijob = 2
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elseif (trim(job) .eq. 'gdist') then
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elseif (trim(job) .eq. 'ghist') then
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ijob = 3
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else
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write(0, '("Error: wrong job type")')
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stop 1
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endif
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open(uni, file = fni, form = 'unformatted', status = 'old')
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write(6, '("Reading file ", a)') trim(fni)
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open(uni, file = fin, form = 'unformatted', status = 'old')
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write(6, '("Reading file ", a)') trim(fin)
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read(uni) s1, s2, s3
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write(6, '(" title: ", a, ", date: ", a, ", time: ", a)') &
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trim(s1), trim(s2), trim(s3)
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@ -122,13 +164,12 @@ program epa
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wspin = 1.0d0
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endif
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ee = (/ev, ec/)
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de = (/dev, dec/)
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ne = (/nev, nec/)
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nemin = minval(ne)
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nemax = maxval(ne)
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bpair = reshape((/bvmin, bvmax, bcmin, bcmax/), shape(bpair))
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do ii = 1, nwin
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edge = (/edgev, edgec/)
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step = (/stepv, stepc/)
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nbin = (/nbinv, nbinc/)
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nbinmax = maxval(nbin)
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bpair = reshape((/ivmin, ivmax, icmin, icmax/), shape(bpair))
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do ii = 1, ngrid
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if (bpair(1, ii) .lt. 1 .or. bpair(1, ii) .gt. nbnd) bpair(1, ii) = 1
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if (bpair(2, ii) .lt. 1 .or. bpair(2, ii) .gt. nbnd) bpair(2, ii) = nbnd
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enddo
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@ -136,28 +177,28 @@ program epa
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allocate(gavg(nmodes, nbnd, nbnd, 1))
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allocate(gtot(1, 1, 1))
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elseif (ijob .eq. 2) then
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allocate(gavg(nmodes, nemax, nemax, nwin))
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allocate(gtot(nemax, nemax, nwin))
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allocate(gnum(nemax, nemax, nwin))
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allocate(egrid(2, nwin, nemax))
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allocate(gavg(nmodes, nbinmax, nbinmax, ngrid))
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allocate(gtot(nbinmax, nbinmax, ngrid))
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allocate(gnum(nbinmax, nbinmax, ngrid))
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allocate(egrid(2, ngrid, nbinmax))
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elseif (ijob .eq. 3) then
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allocate(gdist(2, ndist, nwin))
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allocate(gepair(4, nepmax, nwin))
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allocate(egrid(2, nwin, 1))
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allocate(ghist(2, nbing, ngrid))
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allocate(gdist(4, ngmax, ngrid))
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allocate(egrid(2, ngrid, 1))
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endif
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if (ijob .eq. 1 .or. ijob .eq. 2) then
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allocate(wavg(nmodes))
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endif
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if (ijob .eq. 2 .or. ijob .eq. 3) then
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do ii = 1, nwin
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egrid(ii, ii, 1) = ee(ii) + de(ii)
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egrid(nwin + 1 - ii, ii, 1) = sum(ee) / nwin
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do ii = 1, ngrid
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egrid(ii, ii, 1) = edge(ii) + step(ii)
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egrid(ngrid + 1 - ii, ii, 1) = sum(edge) / ngrid
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enddo
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if (ijob .eq. 2 .and. nemax .gt. 1) then
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do jj = 2, nemax
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do ii = 1, nwin
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egrid(ii, ii, jj) = ee(ii) + de(ii) * jj
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egrid(nwin + 1 - ii, ii, jj) = ee(ii) + de(ii) * (jj - 1)
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if (ijob .eq. 2 .and. nbinmax .gt. 1) then
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do jj = 2, nbinmax
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do ii = 1, ngrid
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egrid(ii, ii, jj) = edge(ii) + step(ii) * jj
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egrid(ngrid + 1 - ii, ii, jj) = edge(ii) + step(ii) * (jj - 1)
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enddo
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enddo
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endif
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@ -194,14 +235,13 @@ program epa
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gtot(:,:,:) = 0.0d0
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wtot = 0.0d0
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elseif (ijob .eq. 3) then
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gstep = gmax / ndist
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do ii = 1, nwin
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do jj = 1, ndist
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gdist(1, jj, ii) = (jj - 1) * gstep
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gdist(2, jj, ii) = 0.0d0
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do ii = 1, ngrid
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do jj = 1, nbing
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ghist(1, jj, ii) = (jj - 1) * stepg
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ghist(2, jj, ii) = 0.0d0
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enddo
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enddo
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nepair(:) = 0
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nhist(:) = 0
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endif
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if (ijob .eq. 2) gnum(:,:,:) = 0
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do iq = 1, nqs
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@ -288,9 +328,9 @@ program epa
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enddo
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enddo
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elseif (ijob .eq. 2) then
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do ii = 1, nwin
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do jj = 1, nemax
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do kk = 1, nemax
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do ii = 1, ngrid
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do jj = 1, nbin(ii)
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do kk = 1, nbin(ii)
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el_ph_sum(:,:) = (0.0d0, 0.0d0)
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do ik = 1, nksqtot
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ikk = ikks(ik)
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@ -337,7 +377,7 @@ program epa
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enddo
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enddo
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elseif (ijob .eq. 3) then
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do ii = 1, nwin
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do ii = 1, ngrid
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do ik = 1, nksqtot
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ikk = ikks(ik)
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ikq = ikqs(ik)
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@ -373,15 +413,15 @@ program epa
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enddo
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gsum = gsum + gbuf * factor
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enddo
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jj = nint(abs(gsum) / gstep)
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if (jj .ge. 1 .and. jj .le. ndist) then
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gdist(2, jj, ii) = gdist(2, jj, ii) + weight / gstep
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jj = nint(abs(gsum) / stepg)
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if (jj .ge. 1 .and. jj .le. nbing) then
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ghist(2, jj, ii) = ghist(2, jj, ii) + weight / stepg
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endif
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nepair(ii) = nepair(ii) + 1
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gepair(1, nepair(ii), ii) = et(ibnd, ikk) * rytoev - ee(ii)
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gepair(2, nepair(ii), ii) = et(jbnd, ikq) * rytoev - ee(ii)
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gepair(3, nepair(ii), ii) = gsum
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gepair(4, nepair(ii), ii) = weight
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nhist(ii) = nhist(ii) + 1
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gdist(1, nhist(ii), ii) = et(ibnd, ikk) * rytoev - edge(ii)
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gdist(2, nhist(ii), ii) = et(jbnd, ikq) * rytoev - edge(ii)
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gdist(3, nhist(ii), ii) = gsum
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gdist(4, nhist(ii), ii) = weight
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endif
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enddo
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endif
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@ -417,9 +457,9 @@ program epa
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enddo
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enddo
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elseif (ijob .eq. 2) then
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do ii = 1, nwin
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do jj = 1, nemax
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do kk = 1, nemax
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do ii = 1, ngrid
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do jj = 1, nbin(ii)
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do kk = 1, nbin(ii)
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if (gtot(kk, jj, ii) .gt. eps12) then
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do nu = 1, nmodes
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gavg(nu, kk, jj, ii) = gavg(nu, kk, jj, ii) / gtot(kk, jj, ii)
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@ -439,20 +479,20 @@ program epa
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if (ijob .eq. 2) then
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write(fmt, '("(", i0, "(5x, ""e"", a, "" (eV)"", 4x, ""e"", a, ""''", &
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" (eV)"", 3x, ""<|g"", a, ""|^2> (eV^2)"", 2x, ""count"", a, 5x,", &
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" ""weight"", a))")') nwin
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" ""weight"", a))")') ngrid
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write(6, fmt) ('v', ll = 1, 5), ('c', ll = 1, 5)
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write(fmt, '("(", i0, "(2f12.6, e18.8, i8, f12.6))")') nwin
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do jj = 1, nemin
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do kk = 1, nemin
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write(6, fmt) ((jj - 0.5d0) * de(ii), (kk - 0.5d0) * de(ii), &
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write(fmt, '("(", i0, "(2f12.6, e18.8, i8, f12.6))")') ngrid
|
||||
do jj = 1, nbinmax
|
||||
do kk = 1, nbinmax
|
||||
write(6, fmt) ((jj - 0.5d0) * step(ii), (kk - 0.5d0) * step(ii), &
|
||||
sum(gavg(:, kk, jj, ii)), gnum(kk, jj, ii), gtot(kk, jj, ii), &
|
||||
ii = 1, nwin)
|
||||
ii = 1, ngrid)
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
||||
open(uno, file = fno, form = 'formatted', status = 'replace')
|
||||
write(6, '("Writing file ", a)') trim(fno)
|
||||
open(uno, file = fout, form = 'formatted', status = 'replace')
|
||||
write(6, '("Writing file ", a)') trim(fout)
|
||||
if (ijob .eq. 1) then
|
||||
write(uno, '(" mode <w> (cm^-1)")')
|
||||
write(uno, '("--------------------------")')
|
||||
|
|
@ -470,31 +510,31 @@ program epa
|
|||
enddo
|
||||
enddo
|
||||
elseif (ijob .eq. 2) then
|
||||
write(uno, '(2i8)') nwin, nmodes
|
||||
do ii = 1, nwin
|
||||
write(uno, '(2f14.8, i8)') ee(ii), de(ii), ne(ii)
|
||||
write(uno, '(2i8)') ngrid, nmodes
|
||||
do ii = 1, ngrid
|
||||
write(uno, '(2f14.8, i8)') edge(ii), step(ii), nbin(ii)
|
||||
enddo
|
||||
write(fmt, '("(", i0, "e18.8)")') nmodes
|
||||
write(uno, fmt) (wavg(nu), nu = 1, nmodes)
|
||||
write(fmt, '("(3i8, ", i0, "e18.8)")') nmodes
|
||||
do ii = 1, nwin
|
||||
do jj = 1, ne(ii)
|
||||
do kk = 1, ne(ii)
|
||||
do ii = 1, ngrid
|
||||
do jj = 1, nbin(ii)
|
||||
do kk = 1, nbin(ii)
|
||||
write(uno, fmt) ii, jj, kk, (gavg(nu, kk, jj, ii), &
|
||||
nu = 1, nmodes)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
elseif (ijob .eq. 3) then
|
||||
write(uno, '(i8)') ndist
|
||||
do jj = 1, ndist
|
||||
write(uno, '(f14.8, 2e18.8)') gdist(1, jj, 1), gdist(2, jj, 1), &
|
||||
gdist(2, jj, 2)
|
||||
write(uno, '(i8)') nbing
|
||||
do jj = 1, nbing
|
||||
write(uno, '(f14.8, 2e18.8)') ghist(1, jj, 1), ghist(2, jj, 1), &
|
||||
ghist(2, jj, 2)
|
||||
enddo
|
||||
write(uno, '(i8)') (nepair(ii), ii = 1, nwin)
|
||||
do ii = 1, nwin
|
||||
do jj = 1, nepair(ii)
|
||||
write(uno, '(2f14.8, 2e18.8)') (gepair(kk, jj, ii), kk = 1, 4)
|
||||
write(uno, '(i8)') (nhist(ii), ii = 1, ngrid)
|
||||
do ii = 1, ngrid
|
||||
do jj = 1, nhist(ii)
|
||||
write(uno, '(2f14.8, 2e18.8)') (gdist(kk, jj, ii), kk = 1, 4)
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
|
@ -507,8 +547,8 @@ program epa
|
|||
endif
|
||||
if (ijob .eq. 2) deallocate(gnum)
|
||||
if (ijob .eq. 3) then
|
||||
deallocate(ghist)
|
||||
deallocate(gdist)
|
||||
deallocate(gepair)
|
||||
endif
|
||||
if (ijob .eq. 2 .or. ijob .eq. 3) deallocate(egrid)
|
||||
deallocate(x_q)
|
||||
|
|
@ -521,4 +561,5 @@ program epa
|
|||
deallocate(el_ph_sum)
|
||||
|
||||
end program epa
|
||||
|
||||
!
|
||||
!----------------------------------------------------------------------------
|
||||
|
|
|
|||
Loading…
Reference in New Issue