mirror of https://gitlab.com/QEF/q-e.git
Oscar Baseggio
Baseggio
parent
c6d55317f9
commit
0dd08b9b35
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input_description -distribution {Quantum Espresso} -package turboMAGNONS -program turbo_magnons.x {
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toc {}
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intro {
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Input data format: { } = optional, [ ] = it depends.
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All quantities whose dimensions are not explicitly specified are in
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RYDBERG ATOMIC UNITS
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BEWARE: TABS, DOS <CR><LF> CHARACTERS ARE POTENTIAL SOURCES OF TROUBLE
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Comment lines in namelists can be introduced by a "!", exactly as in
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fortran code. Comments lines in ``cards'' can be introduced by
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either a "!" or a "#" character in the first position of a line.
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Structure of the input data:
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===============================================================================
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&lr_input
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...
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/
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&lr_control
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...
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/
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}
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namelist lr_input {
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label { This namelist is always needed ! }
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var prefix -type CHARACTER {
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default { 'pwscf' }
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info {
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Sets the prefix for generated and read files. The files
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generated by the ground state pw.x run must have this
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same prefix.
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}
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}
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var outdir -type CHARACTER {
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default { './' }
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info {
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The directory that contains the run critical files, which
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include the files generated by ground state pw.x run.
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}
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}
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var restart -type LOGICAL {
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default {.false.}
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info {
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When set to .true., turbo_magnons.x will attempt to restart
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from a previous interrupted calculation. (see restart_step
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variable).
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Beware, if set to .false. turbo_magnons.x will OVERWRITE any
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previous runs.
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}
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}
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var restart_step -type INTEGER {
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default {itermax}
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info {
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The code writes restart files every restart_step iterations.
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Restart files are automatically written at the end of
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itermax Lanczos steps.
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}
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}
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var lr_verbosity -type INTEGER {
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default {1}
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info {
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This integer variable controls the amount of information
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written to standard output.
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}
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}
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var disk_io -type CHARACTER {
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default { 'default' }
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info {
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Fine control of disk usage. Currently only 'reduced' is
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supported where no restart files are written, apart from
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the 'default' mode.
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}
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}
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}
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namelist lr_control {
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var itermax -type INTEGER {
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default {500}
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info {
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Number of Lanczos iterations to be performed.
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}
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}
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var pseudo_hermitian -type LOGICAL {
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default {.true.}
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info {
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When set to .true. the pseudo-Hermitian Lanczos
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algorithm is used. When set to .false. the
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non-Hermitian Lanczos biorthogonalization algorithm
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is used (which is two times slower).
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}
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}
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var approximation -type CHARACTER {
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default { 'TDDFT' }
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info {
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A string describing a level of theory:
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'TDDFT' - Time-Dependent Local Density Approximation or
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Time-Dependent Generalized Gradient Approximation
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(depending on the XC functional),
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'IPA' - Independent Particle Approximation,
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}
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}
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var b_pol -type INTEGER {
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default {1}
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info {
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An integer variable that determines which element of the
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dynamical polarizability will be computed:
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1 -> chi_xx(omega), 2 -> chi_yy(omega), and
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3 -> chi_zz(omega). When set to 0, three Lanczos chains
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are sequentially performed and the full polarizability
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tensor and the absorption coefficient are computed.
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}
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}
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var qi -type INTEGER {
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default {1.0}
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info {
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The values of the transferred momentum
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in Cartesian coordinates (i=1,2,3)
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in units of 2pi/a0 (a0 = lattice parameter).
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It must be specified as q1, q2, q3.
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}
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}
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}
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}
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@ -4,6 +4,7 @@ HELPDOC = ../../dev-tools/helpdoc -version $(VERSION)
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HTMLS = INPUT_Lanczos.html \
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INPUT_Davidson.html \
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INPUT_EELS.html \
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INPUT_Magnons.html \
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INPUT_Spectrum.html
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TXTS = $(HTMLS:.html=.txt)
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@ -14,8 +15,8 @@ all: defs
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clean:
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- rm -f input_xx.xsl
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- rm -f INPUT_*.html INPUT_*.xml
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- rm -f INPUT_{Spectrum,Lanczos,Davidson,EELS}.txt
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- rm -f ../../Doc/INPUT_{Spectrum,Lanczos,Davidson,EELS}.*
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- rm -f INPUT_{Spectrum,Lanczos,Davidson,EELS,Magnons}.txt
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- rm -f ../../Doc/INPUT_{Spectrum,Lanczos,Davidson,EELS,Magnons}.*
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defs: input_xx.xsl $(HTMLS) $(TXTS) link_on_main_doc
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@ -42,11 +43,14 @@ link_on_main_doc:
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ln -fs ../TDDFPT/Doc/INPUT_Davidson.html . ; \
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ln -fs ../TDDFPT/Doc/INPUT_EELS.html . ; \
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ln -fs ../TDDFPT/Doc/INPUT_Spectrum.html . ; \
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ln -fs ../TDDFPT/Doc/INPUT_Magnons.html . ; \
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ln -fs ../TDDFPT/Doc/INPUT_Lanczos.xml . ; \
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ln -fs ../TDDFPT/Doc/INPUT_Davidson.xml . ; \
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ln -fs ../TDDFPT/Doc/INPUT_EELS.xml . ; \
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ln -fs ../TDDFPT/Doc/INPUT_Spectrum.xml . ; \
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ln -fs ../TDDFPT/Doc/INPUT_Magnons.xml . ; \
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ln -fs ../TDDFPT/Doc/INPUT_Lanczos.txt . ; \
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ln -fs ../TDDFPT/Doc/INPUT_Davidson.txt . ; \
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ln -fs ../TDDFPT/Doc/INPUT_EELS.txt . ; \
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ln -fs ../TDDFPT/Doc/INPUT_Magnons.txt . ; \
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ln -fs ../TDDFPT/Doc/INPUT_Spectrum.txt .)
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@ -1,4 +1,6 @@
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subroutine lanczos_nonhermitian_c(j, npwx_npol, nbnd_occ, nksq, qj_r, Aqj_r, qjold_r, qj_l, Aqj_l, qjold_l, n_ipol, u, alpha, beta, gamma, zeta)
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subroutine lanczos_nonhermitian_c(j, npwx_npol, nbnd_occ, nksq, qj_r, Aqj_r, &
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& qjold_r, qj_l, Aqj_l, qjold_l, n_ipol, u, &
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& alpha, beta, gamma, zeta)
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!
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!! Bi-Orthogonal Lanczos algorithm for magnons
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!!
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@ -146,7 +146,7 @@ SUBROUTINE lr_readin
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force_real_gamma = .FALSE.
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force_real_alpha = .FALSE.
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force_zero_alpha = .FALSE.
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b_pol = 0
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b_pol = 1
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lan_precondition = .FALSE.
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!
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! For lr_dav (Davidson program)
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