Commit dc2769dc authored by Marco Govoni's avatar Marco Govoni
Browse files

Merge branch 'doc' into 'kWest_review'

Upgraded documentation.

See merge request west-devel/West!1
parents 5e8ab8e3 c5f92c53
input_description -distribution {Quantum Espresso} -package West -program westpp.x {
toc {}
intro {
Typical run:
===============================================================================
export MPI_TASKS=12
export NIMAGE=2
mpirun -n $MPI_TASKS westpp.x -nimage $NIMAGE -i westpp.in > westpp.out
Structure of the input data (westpp.in):
===============================================================================
{
"input_west": {
"qe_prefix": "pwscf",
"west_prefix": "west",
"outdir": "./"
},
"wstat_control": {
"wstat_calculation": "S",
"n_pdep_eigen": 10
},
"westpp_control": {
"westpp_calculation": "S",
"westpp_n_pdep_eigen_to_use" : 50,
"westpp_range" : [1,4]
}
}
# &INPUT_WEST
# qe_prefix="pwscf"
# west_prefix="west"
# outdir="./"
# /
# &WSTAT_CONTROL
# wstat_calculation="S"
# n_pdep_eigen=4
# /
# &WESTPP_CONTROL
# westpp_calculation="E"
# westpp_n_pdep_eigen_to_use = 4
# westpp_range(1) = 1
# westpp_range(2) = 3
# westpp_format="xyz"
# /
}
#
# namelist INPUT_WEST
#
namelist INPUT_WEST {
var qe_prefix -type CHARACTER {
status { REQUIRED }
default { 'pwscf' }
info { Prefix prepended to the QuantumEspresso save folder. }
}
var west_prefix -type CHARACTER {
status { REQUIRED }
default { 'west' }
info { Prefix prepended to the WEST save and restart folders. }
}
var outdir -type CHARACTER {
status { REQUIRED }
default {
Value of the ESPRESSO_TMPDIR environment variable if set;
current directory ('./') otherwise
}
info { Input, temporary, output files are found in this directory. }
}
}
#
# NAMELIST &WSTAT_CONTROL
#
namelist WSTAT_CONTROL {
var wstat_calculation -type CHARACTER {
status { REQUIRED }
default { 'S' }
options {
info { Available options are: }
opt -val 'S' { Start from scratch. }
opt -val 'R' { Restart from an interrupted run. You should restart with the
same number of cores. }
}
}
var n_pdep_eigen -type INTEGER {
status { REQUIRED }
default { '4' }
info { Number of PDEP eigenpotentials. }
}
var n_pdep_times -type INTEGER {
status { OPTIONAL }
default { 4 }
info { Maximum dimension of the search space = n_pdep_eigen * n_pdep_times. }
}
var n_pdep_maxiter -type INTEGER {
status { OPTIONAL }
default { 100 }
info { Maximum number of iterations in PDEP. }
}
var n_dfpt_maxiter -type INTEGER {
status { OPTIONAL }
default { 250 }
info { Maximum number of iterations in DFPT. }
}
var n_pdep_read_from_file -type INTEGER {
status { OPTIONAL }
default { 0 }
info { Number of PDEP eigenpotentials that can be read from file. }
}
var trev_pdep -type REAL {
status { OPTIONAL }
default { 1.D-3 }
info { Absolute convergence threshold in the PDEP eigenvalues. }
}
var trev_pdep_rel -type REAL {
status { OPTIONAL }
default { 1.D-1 }
info { Relative convergence threshold in the PDEP eigenvalues. }
}
var tr2_dfpt -type REAL {
status { OPTIONAL }
default { 1.D-12 }
info { Convergence threshold in DFPT. Note that in the first PDEP iterations
a reduced threshold for DFPT could be used by the code in order to speed up the computation. }
}
var l_minimize_exx_if_active -type LOGICAL {
status { OPTIONAL }
default { .FALSE. }
info { If (.TRUE.), then the exx term in the Hamiltonian is reduced as much as possible. }
}
var l_kinetic_only -type LOGICAL {
status { OPTIONAL }
default { .FALSE. }
info { If (.TRUE.), then only the kinetic term in the Hamiltonian is kept. }
}
var l_use_ecutrho -type LOGICAL {
status { OPTIONAL }
default { .FALSE. }
info { If (.TRUE.), then the eigenpotentials are represented with ecutrho instead of ecutwfc. }
}
}
#
# NAMELIST &WESTPP_CONTROL
#
namelist WESTPP_CONTROL {
var westpp_calculation -type CHARACTER {
status { REQUIRED }
default { 'R' }
options {
info { Available options are: }
opt -val 'R' { Output rho, the electronic density. }
opt -val 'W' { Output the electronic wavefunctions. }
opt -val 'E' { Output the eigenpotentials. }
opt -val 'S' { Output the screened exchange constant. }
}
}
dimension westpp_range -start 1 -end 2 -type INTEGER {
status { OPTIONAL }
default { 1,2 }
info { Range for W, E, and S run. }
}
var westpp_format -type CHARACTER {
status { OPTIONAL }
default { 'C' }
options {
info { Available options for the output fortmat are: }
opt -val 'c' { Cube. }
opt -val 'x' { Planar avarge yz. }
opt -val 'y' { Planar avarge xz. }
opt -val 'z' { Planar avarge xy. }
opt -val 's' { Spherical average. }
}
}
var westpp_sign -type LOGICAL {
status { OPTIONAL }
default { .FALSE. }
info { IF (.TRUE.), then the sign of the wavefunction/eigenpotential is kept in the output file. }
}
var westpp_n_pdep_eigen_to_use -type INTEGER {
status { OPTIONAL }
default { 1 }
info { Number PDEP eigenpotentials to read/use. }
}
dimension westpp_r0 -start 1 -end 3 -type REAL {
status { OPTIONAL }
default { (/ 0.D0, 0.D0, 0.D0 /) a.u. }
info { Position of the center (in a.u.) for spherical average plot. }
}
var westpp_nr -type INTEGER {
status { OPTIONAL }
default { 100 }
info { Number of points in the spherical average plot. }
}
var westpp_rmax -type REAL {
status { OPTIONAL }
default { 1.D0 a.u. }
info { Max radius for the spherical average plot. }
}
var westpp_epsinfty -type REAL {
status { OPTIONAL }
default { 1.D0 }
info { Macroscopic dielectric constant for the S run. }
}
}
}
This diff is collapsed.
input_description -distribution {Quantum Espresso} -package West -program wfreq.x {
toc {}
intro {
Typical run:
===============================================================================
export MPI_TASKS=12
export NIMAGE=2
mpirun -n $MPI_TASKS wfreq.x -nimage $NIMAGE -i wfreq.in > wfreq.out
Structure of the input data (wfreq.in):
===============================================================================
{
"input_west": {
"qe_prefix": "pwscf",
"west_prefix": "west",
"outdir": "./"
},
"wstat_control": {
"wstat_calculation": "S",
"n_pdep_eigen": 10
},
"wfreq_control": {
"wfreq_calculation": "XWGQ",
"n_pdep_eigen_to_use": 10,
"qp_bandrange": [1,2],
"macropol_calculation": "N",
"n_lanczos": 30,
"n_imfreq": 100,
"n_refreq": 250,
"ecut_imfreq": 100.0,
"ecut_refreq": 2.0,
"n_secant_maxiter": 10
}
}
# &INPUT_WEST
# qe_prefix="pwscf"
# west_prefix="west"
# outdir="./"
# /
# &WSTAT_CONTROL
# wstat_calculation="S"
# n_pdep_eigen=4
# /
# &WFREQ_CONTROL
# wfreq_calculation="XWGQ"
# n_pdep_eigen_to_use=2
# qp_bandrange(1)=1
# qp_bandrange(2)=2
# macropol_calculation="N"
# n_lanczos=20
# n_imfreq=10
# n_refreq=10
# ecut_imfreq=100.0
# ecut_refreq=2.0
# /
}
#
# NAMELIST &WSTAT_CONTROL
#
namelist WSTAT_CONTROL {
var wstat_calculation -type CHARACTER {
status { REQUIRED }
default { 'S' }
options {
info { Available options are: }
opt -val 'S' { Start from scratch. }
opt -val 'R' { Restart from an interrupted run. You should restart with the
same number of cores. }
}
}
var n_pdep_eigen -type INTEGER {
status { REQUIRED }
default { '4' }
info { Number of PDEP eigenpotentials. }
}
var n_pdep_times -type INTEGER {
status { OPTIONAL }
default { 4 }
info { Maximum dimension of the search space = n_pdep_eigen * n_pdep_times. }
}
var n_pdep_maxiter -type INTEGER {
status { OPTIONAL }
default { 100 }
info { Maximum number of iterations in PDEP. }
}
var n_dfpt_maxiter -type INTEGER {
status { OPTIONAL }
default { 250 }
info { Maximum number of iterations in DFPT. }
}
var n_pdep_read_from_file -type INTEGER {
status { OPTIONAL }
default { 0 }
info { Number of PDEP eigenpotentials that can be read from file. }
}
var trev_pdep -type REAL {
status { OPTIONAL }
default { 1.D-3 }
info { Absolute convergence threshold in the PDEP eigenvalues. }
}
var trev_pdep_rel -type REAL {
status { OPTIONAL }
default { 1.D-1 }
info { Relative convergence threshold in the PDEP eigenvalues. }
}
var tr2_dfpt -type REAL {
status { OPTIONAL }
default { 1.D-12 }
info { Convergence threshold in DFPT. Note that in the first PDEP iterations
a reduced threshold for DFPT could be used by the code in order to speed up the computation. }
}
var l_minimize_exx_if_active -type LOGICAL {
status { OPTIONAL }
default { .FALSE. }
info { If (.TRUE.), then the exx term in the Hamiltonian is reduced as much as possible. }
}
var l_kinetic_only -type LOGICAL {
status { OPTIONAL }
default { .FALSE. }
info { If (.TRUE.), then only the kinetic term in the Hamiltonian is kept. }
}
var l_use_ecutrho -type LOGICAL {
status { OPTIONAL }
default { .FALSE. }
info { If (.TRUE.), then the eigenpotentials are represented with ecutrho instead of ecutwfc. }
}
}
#
# NAMELIST &WFREQ_CONTROL
#
namelist WFREQ_CONTROL {
var wfreq_calculation -type CHARACTER {
status { REQUIRED }
default { 'XWGQ' }
options {
info { Available options are: }
opt -val 'XWGQ' { Compute the QP corrections. }
opt -val 'XwGQ' { Compute the QP corrections, restart from an interrupted / just read W run. }
opt -val 'XwgQ' { Compute the QP corrections, restart from an interrupted / just read G run. }
opt -val 'X' { Compute the HF corrections. }
opt -val 'XWO' { Compute the optical properties. }
opt -val 'XWGQP' { Compute the QP corrections, and plot spectral functions. }
opt -val 'XWGQOP' { Compute all. }
}
}
var n_pdep_eigen_to_use -type INTEGER {
status { REQUIRED }
default { 2 }
info { Number of PDEP eigenvectors to use in Wfreq. They are read from previous Wstat run.
This value cannot exceed n_pdep_eigen (defined in wstat_control) and is used
to check the convergence of the calculation. }
}
dimension qp_bandrange -start 1 -end 2 -type INTEGER {
status { REQUIRED }
default { 1,2 }
info { Compute the QP corrections from band qp_bandrange(1) to band qp_bandrange(2). }
}
var macropol_calculation -type CHARACTER {
status { REQUIRED }
default { 'N' }
options {
info { Available options are: }
opt -val 'N' { None. Choice valid for isolated systems. }
opt -val 'C' { Include long-wavelength limit. Choice valid for condensed systems. }
}
}
var n_lanczos -type INTEGER {
status { REQUIRED }
default { 20 }
info { Number of Lanczos chains. }
}
var n_imfreq -type INTEGER {
status { REQUIRED }
default { 10 }
info { Number of frequecies used to sample the imaginary frequency axis in [0,ecut_imfreq]. }
}
var n_refreq -type INTEGER {
status { REQUIRED }
default { 10 }
info { Number of frequecies used to sample the real frequency axis in [0,ecut_refreq]. }
}
var ecut_imfreq -type REAL {
status { REQUIRED }
default { 1.D0 Ry }
info { Cutoff for the imaginary frequencies. }
}
var ecut_refreq -type REAL {
status { REQUIRED }
default { 2.D0 Ry }
info { Cutoff for the real frequencies. }
}
var wfreq_eta -type REAL {
status { OPTIONAL }
default { 0.003675D0 Ry }
info { Pole shift. }
}
var n_secant_maxiter -type INTEGER {
status { OPTIONAL }
default { 1 }
info { Maximum number of iterations in the secant solver. }
}
var trev_secant -type REAL {
status { OPTIONAL }
default { 0.003675D0 Ry }
info { Convergence threshold for the secant solver. }
}
var l_enable_lanczos -type LOGICAL {
status { OPTIONAL }
default { .TRUE. }
info { IF (.FALSE.), then Lanczos solvers are turned off. }
}
var o_restart_time -type REAL {
status { OPTIONAL }
default { 0.D0 min }
info { IF ( o_restart_time == 0 ) A checkpoint is written at every iteration of the W and G loops.
IF ( o_restart_time > 0 ) A checkpoint is written every o_restart_time minutes in the W and G loops.
IF ( o_restart_time < 0 ) A checkpoint is NEVER written in the W and G loops. Restart will not be possible. }
}
dimension ecut_spectralf -start 1 -end 2 -type REAL {
status { OPTIONAL }
default { -2.D0 Ry, 2.D0 Ry }
info { Cutoff for the real frequencies. }
}
var n_spectralf -type INTEGER {
status { OPTIONAL }
default { 10 }
info { Number of frequecies used to plot the spectral function, sampling
the interval [-ecut_spectralf(1),ecut_spectralf(2)]. }
}
}
}
This diff is collapsed.
input_description -distribution {Quantum Espresso} -package West -program wstat.x {
toc {}
intro {
Typical run:
===============================================================================
export MPI_TASKS=12
export NIMAGE=2
mpirun -n $MPI_TASKS wstat.x -nimage $NIMAGE -i wstat.in > wstat.out
Structure of the input data (wstat.in):
===============================================================================
{
"input_west": {
"qe_prefix": "pwscf",
"west_prefix": "west",
"outdir": "./"
},
"wstat_control": {
"wstat_calculation": "S",
"n_pdep_eigen": 10
}
}
# &INPUT_WEST
# qe_prefix="pwscf"
# west_prefix="west"
# outdir="./"
# /
# &WSTAT_CONTROL
# wstat_calculation="S"
# n_pdep_eigen=4
# /
}
#
# namelist INPUT_WEST
#
namelist INPUT_WEST {
var qe_prefix -type CHARACTER {
status { REQUIRED }
default { 'pwscf' }
info { Prefix prepended to the QuantumEspresso save folder. }
}
var west_prefix -type CHARACTER {
status { REQUIRED }
default { 'west' }
info { Prefix prepended to the WEST save and restart folders. }
}
var outdir -type CHARACTER {
status { REQUIRED }
default {
Value of the ESPRESSO_TMPDIR environment variable if set;
current directory ('./') otherwise
}
info { Input, temporary, output files are found in this directory. }
}
}
#
# NAMELIST &WSTAT_CONTROL
#
namelist WSTAT_CONTROL {
var wstat_calculation -type CHARACTER {
status { REQUIRED }
default { 'S' }
options {
info { Available options are: }
opt -val 'S' { Start from scratch. }
opt -val 'R' { Restart from an interrupted run. You should restart with the
same number of cores. }
}
}
var n_pdep_eigen -type INTEGER {
status { REQUIRED }
default { '4' }
info { Number of PDEP eigenpotentials. }
}
var n_pdep_times -type INTEGER {
status { OPTIONAL }
default { 4 }
info { Maximum dimension of the search space = n_pdep_eigen * n_pdep_times. }
}
var n_pdep_maxiter -type INTEGER {
status { OPTIONAL }
default { 100 }
info { Maximum number of iterations in PDEP. }
}
var n_dfpt_maxiter -type INTEGER {
status { OPTIONAL }
default { 250 }
info { Maximum number of iterations in DFPT. }
}
var n_pdep_read_from_file -type INTEGER {
status { OPTIONAL }
default { 0 }
info { Number of PDEP eigenpotentials that can be read from file. }
}
var trev_pdep -type REAL {
status { OPTIONAL }
default { 1.D-3 }
info { Absolute convergence threshold in the PDEP eigenvalues. }
}
var trev_pdep_rel -type REAL {
status { OPTIONAL }
default { 1.D-1 }
info { Relative convergence threshold in the PDEP eigenvalues. }