Merge pull request #20 from louisponet/hubbard_card

Hubbard card

.gitignore

@@ -37,3 +37,4 @@ deps/deps\.jl
 deps/spglib/
 
 deps/elkflags\.jl
+deps/qe7.2flags.jl

Project.toml

@@ -2,7 +2,7 @@ name = "DFControl"
 uuid = "1e31e15d-4957-550d-a244-318eced754ae"
 authors = ["Louis Ponet <louisponet@gmail.com>"]
 repo = "https://github.com/louisponet/DFControl.jl.git"
-version = "0.5.32"
+version = "0.6.1"
 
 [deps]
 ANSIColoredPrinters = "a4c015fc-c6ff-483c-b24f-f7ea428134e9"

assets/calculations/qe7.2/INPUT_BANDS.txt

@@ -0,0 +1,160 @@
+*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
+
+------------------------------------------------------------------------
+INPUT FILE DESCRIPTION
+
+Program: bands.x / PWscf / Quantum ESPRESSO (version: 7.2)
+------------------------------------------------------------------------
+
+
+Purpose of bands.x:
+   Re-order bands, computes band-related properties. Currently,
+   re-ordering can be done with two different algorithms:
+   (a) by maximising the overlap with bands at previous k-point
+   (b) by computing symmetry properties of each wavefunction
+   Bands-related properties that can be computed are currently
+   (a) The expectation value of the spin operator on each spinor
+       wave-function (noncolinear case only)
+   (b) The expectation value of p
+
+The input data can be read from standard input or from file using
+command-line options "bands.x -i file-name" (same syntax as for pw.x)
+
+Output files:
+- file "filband" containing the band structure, in a format
+  suitable for plotting code "plotband.x"
+- file "filband".rap (if "lsym" is .t.)  with symmetry information,
+  to be read by plotting code "plotband.x"
+- if ("lsigma"(i)): file "filband".i, i=1,2,3, with expectation values
+  of the spin operator in the noncolinear case
+- file "filband".gnu with bands in eV, directly plottable using gnuplot
+- file "filp" with matrix elements of p (including the nonlocal potential
+  contribution i*m*[V_nl,x])
+
+Structure of the input data:
+============================
+
+   &BANDS
+     ...
+   /
+
+
+
+========================================================================
+NAMELIST: &BANDS
+
+   +--------------------------------------------------------------------
+   Variable:       prefix
+
+   Type:           CHARACTER
+   Default:        'pwscf'
+   Description:    prefix of files saved by program pw.x
+   +--------------------------------------------------------------------
+
+   +--------------------------------------------------------------------
+   Variable:       outdir
+
+   Type:           CHARACTER
+   Description:    directory containing the input data, i.e. the same as in pw.x
+   Default:        value of the ESPRESSO_TMPDIR environment variable if set;
+                   current directory ('./') otherwise
+   +--------------------------------------------------------------------
+
+   +--------------------------------------------------------------------
+   Variable:       filband
+
+   Type:           CHARACTER
+   Default:        'bands.out'
+   Description:    file name for band output (to be read by "plotband.x")
+   +--------------------------------------------------------------------
+
+   +--------------------------------------------------------------------
+   Variable:       spin_component
+
+   Type:           INTEGER
+   Description:    In the lsda case select:
+
+                      1 = spin-up
+                      2 = spin-down
+   +--------------------------------------------------------------------
+
+   +--------------------------------------------------------------------
+   Variable:       lsigma(i), i=1,3
+
+   Type:           LOGICAL
+   Description:    If true computes expectation values of the spin operator
+                   on the spinor wave-functions (only in the noncollinear case),
+                   writes them to a file "filband".i, i=1,2,3
+   +--------------------------------------------------------------------
+
+   +--------------------------------------------------------------------
+   Variable:       lp
+
+   Type:           LOGICAL
+   Default:        .false.
+   Description:    If .true. matrix elements of the momentum operator p between
+                   conduction and valence bands are computed and written to file
+                   specified in "filp".
+                   The matrix elements include the contribution from the nonlocal
+                   potential, i*m*[V_nl, x]. In other words, the calculated matrix elements
+                   are those of the velocity operator i*m*[H, x] times mass, not those of
+                   the true momentum operator.
+   +--------------------------------------------------------------------
+
+   +--------------------------------------------------------------------
+   Variable:       filp
+
+   Type:           CHARACTER
+   Default:        'p_avg.dat'
+   Description:    If "lp" is set to .true., file name for matrix elements of p
+   +--------------------------------------------------------------------
+
+   +--------------------------------------------------------------------
+   Variable:       lsym
+
+   Type:           LOGICAL
+   Default:        .true.
+   Description:    If .true. the bands are classified according to the
+                   irreducible representations of the small group of k.
+                   A file "filband".rap with the same format of "filband"
+                   is written, for usage by "plotband.x"
+   +--------------------------------------------------------------------
+
+   +--------------------------------------------------------------------
+   Variable:       no_overlap
+
+   Type:           LOGICAL
+   Default:        .true.
+   Description:    If .false., and if "lsym" is .false., writes the eigenvalues
+                   in the order that maximises overlap with the neighbor k-points
+   +--------------------------------------------------------------------
+
+   +--------------------------------------------------------------------
+   Variable:       plot_2d
+
+   Type:           LOGICAL
+   Default:        .false.
+   Description:    If .true. writes the eigenvalues in the output file
+                   in a 2D format readable by gnuplot. Band ordering is not
+                   changed. Each band is written in a different file called
+                   filband.# with the format:
+
+                      xk, yk, energy
+                      xk, yk, energy
+                      ..  ..  ..
+
+                   energies are written in eV and xk in units 2\pi/a.
+   +--------------------------------------------------------------------
+
+   +--------------------------------------------------------------------
+   Variables:      firstk, lastk
+
+   Type:           INTEGER
+   Description:    if "lsym"=.true. makes the symmetry analysis only for k
+                   points between firstk to lastk
+   +--------------------------------------------------------------------
+
+===END OF NAMELIST======================================================
+
+
+This file has been created by helpdoc utility on Sat Mar 18 15:50:15 CET 2023

assets/calculations/qe7.2/INPUT_DOS.txt

@@ -0,0 +1,164 @@
+*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
+
+------------------------------------------------------------------------
+INPUT FILE DESCRIPTION
+
+Program: dos.x / PWscf / Quantum ESPRESSO (version: 7.2)
+------------------------------------------------------------------------
+
+
+Purpose of dos.x:
+    calculates the Density of States (DOS)
+    (separated into up and down components for DSDA)
+
+
+Structure of the input data:
+============================
+
+   &DOS
+     ...
+   /
+
+IMPORTANT: since v.5 namelist name is &DOS and no longer &INPUTPP
+
+
+
+========================================================================
+NAMELIST: &DOS
+
+   +--------------------------------------------------------------------
+   Variable:       prefix
+
+   Type:           CHARACTER
+   Default:        'pwscf'
+   Description:    prefix of input file produced by pw.x
+                   (wavefunctions are not needed)
+   +--------------------------------------------------------------------
+
+   +--------------------------------------------------------------------
+   Variable:       outdir
+
+   Type:           CHARACTER
+   Description:    directory containing the input data, i.e. the same as in pw.x
+   Default:        value of the ESPRESSO_TMPDIR environment variable if set;
+                   current directory ('./') otherwise
+   +--------------------------------------------------------------------
+
+   +--------------------------------------------------------------------
+   Variable:       bz_sum
+
+   Type:           CHARACTER
+   Description:   
+                   Keyword selecting  the method for BZ summation. Available options are:
+
+                   'smearing' :
+                        integration using gaussian smearing. In fact currently
+                        any string not related to tetrahedra defaults to smearing;
+
+                   'tetrahedra' :
+                        Tetrahedron method, Bloechl's version:
+                        P.E. Bloechl, PRB 49, 16223 (1994)
+                        Requires uniform grid of k-points, to be
+                        automatically generated in pw.x.
+
+                   'tetrahedra_lin' :
+                        Original linear tetrahedron method.
+                        To be used only as a reference;
+                        the optimized tetrahedron method is more efficient.
+
+                   'tetrahedra_opt' :
+                        Optimized tetrahedron method:
+                        see M. Kawamura, PRB 89, 094515 (2014).
+   Default:        'smearing' if degauss is given in input;
+                                           options read from the xml data file otherwise.
+   +--------------------------------------------------------------------
+
+   +--------------------------------------------------------------------
+   Variable:       ngauss
+
+   Type:           INTEGER
+   Default:        0
+   Status:         optional
+   Description:    Type of gaussian broadening:
+
+                       =  0  Simple Gaussian (default)
+
+                       =  1  Methfessel-Paxton of order 1
+
+                       = -1  "cold smearing" (Marzari-Vanderbilt-DeVita-Payne)
+
+                       =-99  Fermi-Dirac function
+   +--------------------------------------------------------------------
+
+   +--------------------------------------------------------------------
+   Variable:       degauss
+
+   Type:           REAL
+   Description:    gaussian broadening, Ry (not eV!)
+                   (see below)
+   +--------------------------------------------------------------------
+
+   +--------------------------------------------------------------------
+   Variables:      Emin, Emax
+
+   Type:           REAL
+   Default:        band extrema
+   Description:    min, max energy (eV) for DOS plot. If unspecified, the
+                   lower and/or upper band value, plus/minus 3 times the
+                   value of the gaussian smearing if present, will be used.
+   +--------------------------------------------------------------------
+
+   +--------------------------------------------------------------------
+   Variable:       DeltaE
+
+   Type:           REAL
+   Description:    energy grid step (eV)
+   +--------------------------------------------------------------------
+
+   +--------------------------------------------------------------------
+   Variable:       fildos
+
+   Type:           CHARACTER
+   Default:        '"prefix".dos'
+   Description:    output file containing DOS(E)
+   +--------------------------------------------------------------------
+
+===END OF NAMELIST======================================================
+
+
+
+:::: Notes
+
+
+   ::: Output
+
+      The total DOS (states/eV plotted vs E in eV) is written to file "fildos"
+
+
+
+   ::: Important !
+
+      The tetrahedron method is used if
+
+          - the input data file has been produced by pw.x using the option
+            occupations='tetrahedra', AND
+
+          - a value for degauss is not given as input to namelist &dos
+
+
+      Gaussian broadening is used in all other cases:
+
+          - if "degauss" is set to some value in namelist &DOS, that value
+            (and the optional value for "ngauss") is used
+
+          - if "degauss" is NOT set to any value in namelist &DOS, the
+            value of "degauss" and of "ngauss" are read from the input data
+            file (they will be the same used in the pw.x calculations)
+
+          - if "degauss" is NOT set to any value in namelist &DOS, AND
+            there is no value of "degauss" and of "ngauss" in the input data
+            file, "degauss"="DeltaE" (in Ry) and "ngauss"=0 will be used
+
+
+
+This file has been created by helpdoc utility on Sat Mar 18 15:50:15 CET 2023