From 4a6ce35c513168967393d1ebfdc6e4b6f4386921 Mon Sep 17 00:00:00 2001 From: Ivan Carnimeo Date: Fri, 21 Jan 2022 15:07:44 +0100 Subject: [PATCH] some more documentation --- PP/Doc/INPUT_BAND_INTERPOLATION.def | 83 ++++++++++++++++++++--------- 1 file changed, 58 insertions(+), 25 deletions(-) diff --git a/PP/Doc/INPUT_BAND_INTERPOLATION.def b/PP/Doc/INPUT_BAND_INTERPOLATION.def index e32d4413e..9fbf978bf 100644 --- a/PP/Doc/INPUT_BAND_INTERPOLATION.def +++ b/PP/Doc/INPUT_BAND_INTERPOLATION.def @@ -23,16 +23,11 @@ input_description -distribution {Quantum Espresso} -package PWscf -program band_ (2) do a NSCF (or Bands) calculation on the same uniform grid adding virtual orbitals (3) call the interpolator from the folder in which the pwscf.xml file is present - Four interpolation methods have been included: - idw : inverse distance weighting interpolation - idw-sphere : inverse distance weighting interpolation inside a sphere of given radius - fourier : band energies, as functions of k, are expanded in reciprocal space - using a Star function basis set (from D. D. Koelling, J. H. Wood, J. Comput. Phys., 67, 253-262 (1986)) - fourier-diff : conceptually similar to the previous one, but with a slightly different algorithm - (from Pickett W. E., Krakauer H., Allen P. B., Phys. Rev. B, vol. 38, issue 4, page 2721, 1988)) + Four interpolation methods have been included (see @ref method). The interpolated band structure in eV units is written in a file named [method].dat - (e.g. fourier-diff.dat for the fourier-diff method) that is plottable with Grace or Gnuplot (e.g. xmgrace -nxy fourier-diff.dat) + (e.g. fourier-diff.dat for the fourier-diff method) that is plottable with Grace or Gnuplot + (e.g. xmgrace -nxy fourier-diff.dat) @b {Structure of the input data:} ============================ @@ -64,13 +59,16 @@ input_description -distribution {Quantum Espresso} -package PWscf -program band_ info { Available options are: } opt -val 'fourier-diff' { band energies, as functions of k, are expanded in reciprocal space using a Star function basis set - (algorithm from Pickett W. E., Krakauer H., Allen P. B., Phys. Rev. B, vol. 38, issue 4, page 2721, 1988 } + (algorithm from Pickett W. E., Krakauer H., Allen P. B., Phys. Rev. B, vol. 38, issue 4, page 2721, 1988, + https://link.aps.org/doi/10.1103/PhysRevB.38.2721 )} opt -val 'fourier' { band energies, as functions of k, are expanded in reciprocal space using a Star function basis set - (algorithm from D. D. Koelling, J. H. Wood, J. Comput. Phys., 67, 253-262 (1986) } + (algorithm from D. D. Koelling, J. H. Wood, J. Comput. Phys., 67, 253-262 (1986). + https://ui.adsabs.harvard.edu/abs/1986JCoPh..67..253K } opt -val 'idw' { inverse distance weighting interpolation with Shepard metric - (ACM 68: Proceedings of the 1968 23rd ACM national conference, January 1968, Pages 517–524, https://doi.org/10.1145/800186.810616 ) } + (ACM 68: Proceedings of the 1968 23rd ACM national conference, January 1968, Pages 517–524, + https://doi.org/10.1145/800186.810616 ) } opt -val 'idw-sphere' { inverse distance weighting interpolation inside a sphere of given radius } } @@ -78,16 +76,18 @@ input_description -distribution {Quantum Espresso} -package PWscf -program band_ var miller_max -type INTEGER { default { 6 } - info { The maximum Miller index used to automatically generate the set of symmetry inequivalent Star vectors (only for @ref method == 'fourier-diff' or 'fourier') } + info { The maximum Miller index used to automatically generate the set of symmetry inequivalent Star vectors + (only for @ref method == 'fourier-diff' or 'fourier') } } var check_periodicity -type LOGICAL { default { .FALSE. } - info { If .TRUE. a (time consuming) step is performed, to check whether all the Star functions have the correct lattice periodicity - (only for @ref method == 'fourier-diff' or 'fourier') . + info { If .TRUE. a (time consuming) step is performed, to check whether all the Star functions have + the correct lattice periodicity (only for @ref method == 'fourier-diff' or 'fourier') . - For automatically generated Star functions this should never occur by construction, and the program will stop and exit - in case one Star function with wrong periodicity is found (useful for debugging and program sanity check). + For automatically generated Star functions this should never occur by construction, and the program + will stop and exit in case one Star function with wrong periodicity is found (useful for + debugging and program sanity check). If additional user-defined Star vectors are specified (see optional card @ref USER_STARS), the program will print a WARNING in case one Star function with wrong periodicity is found. } @@ -100,11 +100,11 @@ input_description -distribution {Quantum Espresso} -package PWscf -program band_ var scale_sphere -type INTEGER { default { 4.0d0 } - info { The search radius for @ref method == 'idw-sphere', is Rmin * scale_sphere, where Rmin is the minimum distance found - between the uniform grid of k-points. + info { The search radius for @ref method == 'idw-sphere', is Rmin * scale_sphere, where Rmin is the + minimum distance found between the uniform grid of k-points. - If scale_sphere is too small, some k-points of the path might not see enough uniform grid points to average energies, - whereas for large values the method becomes equal to @ref method == 'idw'. } + If scale_sphere is too small, some k-points of the path might not see enough uniform grid points + to average energies, whereas for large values the method becomes equal to @ref method == 'idw'. } } } @@ -117,20 +117,53 @@ input_description -distribution {Quantum Espresso} -package PWscf -program band_ roughness will be used with @ref RoughN == 1 and @ref RoughC(1) == 1.0d0. } syntax { - line { var RoughN -type INTEGER { info {Number of terms included in the roughness functional } } } + line { var RoughN -type INTEGER { + default { 1 } + info {Number of terms included in the roughness functional } } + } table RoughC { cols -start 1 -end RoughN { rowgroup -type REAL { - info {Coefficients for the terms included in the roughness functional. If 'automatic' is specified, default coefficients will be used} + default { 1.0d0 } + info {Coefficients for the terms included in the roughness functional. + They can be explicitely given or 'automatic' can be specified instead of numbers + to use default coefficients. } row RoughC } } - } - } + } + } } - card USER_STARS { + card USER_STARS { label { Optional card, used only if @ref method == 'fourier-diff', or 'fourier', ignored otherwise ! } + syntax { + line { + var NUser -type INTEGER { + default { 0 } + info {Number of supplied additional Star vectors.} + } + } + table kpoints { + rows -start 1 -end NUser { + colgroup -type REAL { + col vec_x + col vec_y + col vec_z + info { + Additional user-defined Star vectors that are added to the + automatically generated ones to augment the Star functions + basis set. + You might also want to check @ref check_periodicity when providing + user-defined Star vectors. + + } + } + } + } + } + + } card K_POINTS {