mirror of https://gitlab.com/QEF/q-e.git
Merge branch 'fix_tddfpt' into 'develop'
TDDFPT relocate turbo_spectrum.f90 See merge request QEF/q-e!1522
This commit is contained in:
Ye Luo
commit
cd046f8f66
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@ -145,7 +145,7 @@ target_link_libraries(qe_tddfpt_turbomagnons_exe
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###########################################################
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# turbo_spectrum.x
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###########################################################
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set(src_tddfpt_turbospectrum_x tools/tddfpt_calculate_spectrum.f90)
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set(src_tddfpt_turbospectrum_x src/turbo_spectrum.f90)
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qe_add_executable(qe_tddfpt_turbospectrum_exe ${src_tddfpt_turbospectrum_x})
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set_target_properties(qe_tddfpt_turbospectrum_exe
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PROPERTIES
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@ -71,11 +71,12 @@ lr_sternheimer.o\
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lr_apply_liouvillian_magnons.o\
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lr_dvpsi_magnons.o\
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lr_Opsi_magnons.o\
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lr_calc_dens_magnons.o
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lr_calc_dens_magnons.o\
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turbo_spectrum.o
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TLDEPS=lrmods
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all : tldeps libtddfpt.a turbo_lanczos.x turbo_davidson.x turbo_eels.x turbo_magnons.x
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all : tldeps libtddfpt.a turbo_lanczos.x turbo_davidson.x turbo_eels.x turbo_magnons.x turbo_spectrum.x
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libtddfpt.a : $(LROBJS)
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$(AR) $(ARFLAGS) $@ $?
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@ -105,12 +106,19 @@ turbo_magnons.x : lr_magnons_main.o libtddfpt.a $(PWOBJS) $(QEMODS) $(LIBOBJS)
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- ( cd ../../bin ; ln -fs ../TDDFPT/src/$@ . )
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- if [ -d ../bin ] ; then ( cd ../bin ; ln -fs ../src/$@ . ); fi
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turbo_spectrum.x : turbo_spectrum.o $(QEMODS)
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$(LD) $(LDFLAGS) -o $@ \
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turbo_spectrum.o libtddfpt.a $(LRMODS) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(QELIBS)
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- ( cd ../../bin ; ln -fs ../TDDFPT/src/$@ . )
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- if [ -d ../bin ] ; then ( cd ../bin ; ln -fs ../src/$@ . ); fi
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tldeps :
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if test -n "$(TLDEPS)" ; then \
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( cd ../.. ; $(MAKE) $(TLDEPS) || exit 1 ) ; fi
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clean :
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- /bin/rm -f ../bin/turbo_lanczos.x ../bin/turbo_davidson.x ../bin/turbo_eels.x ../bin/turbo_magnons.x *.x *.o *~ *.d *.mod *.i work.pc *.a *_tmp.f90
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- /bin/rm -f ../bin/turbo_lanczos.x ../bin/turbo_davidson.x ../bin/turbo_eels.x \
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../bin/turbo_magnons.x ../bin/turbo_spectrum.x *.x *.o *~ *.d *.mod *.i work.pc *.a *_tmp.f90
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include make.depend
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@ -6,7 +6,7 @@
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!-----------------------------------------------------------------------
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PROGRAM lr_calculate_spectrum
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PROGRAM turbo_spectrum
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!---------------------------------------------------------------------
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!
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! Calculates the spectrum by solving tridiagonal problem for each value
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@ -1730,6 +1730,6 @@ SUBROUTINE spectrum_david()
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!
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END SUBROUTINE spectrum_david
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END PROGRAM lr_calculate_spectrum
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END PROGRAM turbo_spectrum
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!-----------------------------------------------------------------------
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@ -1,31 +0,0 @@
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# Makefile for TDDFPT tools
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include ../../make.inc
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# location of needed modules
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MODFLAGS= $(BASEMOD_FLAGS) \
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$(MOD_FLAG)../../LR_Modules
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QEMODS = ../../Modules/libqemod.a \
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../../KS_Solvers/libks_solvers.a \
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../../upflib/libupf.a \
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../../FFTXlib/libqefft.a ../../LAXlib/libqela.a ../../UtilXlib/libutil.a
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PWOBJS = ../../PW/src/libpw.a
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TLDEPS=pwlibs
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all : tldeps turbo_spectrum.x
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turbo_spectrum.x : tddfpt_calculate_spectrum.o $(QEMODS)
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$(LD) $(LDFLAGS) -o $@ \
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tddfpt_calculate_spectrum.o $(QEMODS) $(PWOBJS) $(LIBOBJS) $(QELIBS)
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- ( cd ../../bin ; ln -fs ../TDDFPT/tools/$@ . )
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- if [ -d ../bin ] ; then ( cd ../bin ; ln -fs ../tools/$@ . ); fi
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tldeps :
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if test -n "$(TLDEPS)" ; then \
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( cd ../.. ; $(MAKE) $(TLDEPS) || exit 1 ) ; fi
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clean :
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rm -f ../bin/turbo_spectrum.x *.x *.o *.mod *_tmp.f90
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@ -1,173 +0,0 @@
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#!/bin/sh
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# the next line restarts using tclsh \
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exec tclsh "$0" "$@"
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proc ::main {argc argv} {
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global beta_gamma_z_file
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global pw_output_file
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get_commandline $argc $argv
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extract_beta_gamma_z
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}
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##########################
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#A procedure to read commandline
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##########################
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proc ::get_commandline {argc argv} {
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global pw_output_file
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global beta_gamma_z_file
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if { $argc < 1} {
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puts stderr "Usage: tddfpt_regen_bgz.tcl <input file> \[parameters\]"
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puts stderr "Parameters:"
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puts stderr "none at the moment "
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exit 1
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}
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if { $argc > 0 } {
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set state first
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foreach arg $argv {
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switch -- $state {
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first {
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set state flag
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#check if the infile exists
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set pw_output_file $arg
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if { [file exists $pw_output_file] } {
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puts "using output file $pw_output_file"
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} else {
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puts stderr "File $pw_output_file does not exits"
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exit 1
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}
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}
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flag {
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switch -glob -- $arg {
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default {
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puts stderr "unknown flag $arg"
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exit 2
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}
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}
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}
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}
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}
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}
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set beta_gamma_z_file "$pw_output_file.beta_gamma_z"
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}
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##########################
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#Decides where to put the output
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##########################
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proc ::extract_beta_gamma_z {} {
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global beta_gamma_z_file
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global pw_output_file
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global n_step
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global n_loop
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global lc_pos
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global lanc_norm
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global z1
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#read the output file into memory
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if [catch {open $pw_output_file r} fileId] {
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puts stderr "Cannot open $pw_output_file: $fileId"
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exit 1
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}
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set tmpfile [read $fileId]
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close $fileId
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#find the number of iterations
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if {![regexp -linestop -- {Number of Lanczos iterations =\s*([0-9]+)} $tmpfile match n_step]} {
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puts "Error reading Number of Lanczos steps performed, exiting"
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exit 2
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}
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puts "The number of Lanczos steps for each loop : $n_step"
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#find number of loops
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if {![regexp -all -- {.*tarting Lanczos loop\s+([1-3])} $tmpfile match n_loop ]} {
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puts "Error reading Number of Lanczos loops performed, exiting"
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exit 2
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}
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puts "Number of loops : $n_loop"
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incr n_loop 1
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#loop over polarization directions
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set lc_pos 0
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for {set current_loop 1} {$current_loop<$n_loop} {incr current_loop} {
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#find the initial norm of vectors
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if {![regexp -start $lc_pos -- {Norm of initial Lanczos vectors=\s+([0-9]+\.[0-9]+)} $tmpfile match lanc_norm ]} {
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puts "Error reading Norm for loop $current_loop"
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exit 2
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}
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puts "Norm for loop $current_loop : $lanc_norm"
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#open the file and put the preliminaries
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if [catch {open $beta_gamma_z_file.$current_loop w} fileId] {
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puts stderr "Cannot open $beta_gamma_z_file.$current_loop: $fileId"
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exit 1
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}
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puts $fileId [format "%12i" $n_step]
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puts $fileId [format "%19.14f" $lanc_norm]
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#locate the current loop
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if {![regexp -indices -start $lc_pos -linestop -- {tarting Lanczos loop\s+[1-3]} $tmpfile match]} {
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puts "Error locating loop $current_loop"
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exit 2
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}
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set lc_pos [lindex [split $match] 1]
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#start reading the indices
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for {set current_step 1} {$current_step<=$n_step} {incr current_step} {
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if {![regexp -indices -start $lc_pos -linestop -- "Lanczos iteration:\\s*$current_step" $tmpfile match]} {
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puts "Error locating step $current_step in loop $current_loop"
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exit 2
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}
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set lc_pos [lindex [split $match] 1]
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#puts "Step no $current_step at $lc_pos"
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#read beta
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if {![regexp -start $lc_pos -linestop -- {beta.*=(-?[0-9]*\.[0-9]+E[-+]?[0-9]+)} $tmpfile match beta]} {
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puts "Error locating beta in step $current_step, loop $current_loop"
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exit 2
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}
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puts $fileId [format "%19.14f" $beta]
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#read gamma
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if {![regexp -start $lc_pos -linestop -- {gamma.*=(-?[0-9]*\.[0-9]+E[-+]?[0-9]+)} $tmpfile match gamma]} {
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puts "Error locating beta in step $current_step, loop $current_loop"
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exit 2
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}
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puts $fileId [format "%19.14f" $gamma]
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#read zeta
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for {set i 1} {$i<$n_loop} {incr i} {
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if {![regexp -start $lc_pos -linestop -- "z1=\\s+$i\\s+(-?\[0-9\]*\\.\[0-9\]+E\[-+\]?\[0-9\]+)\\s+(-?\[0-9\]*\\.\[0-9\]+E\[-+\]?\[0-9\]+)" $tmpfile match z1i z1r]} {
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puts "Error locating z1_$i in step $current_step, loop $current_loop"
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exit 2
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}
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set z1i [format "%21.15E" $z1i]
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regsub -- {(E[+-])} $z1i {\10} z1i
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set z1r [format "%21.15E" $z1r]
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regsub -- {(E[+-])} $z1r {\10} z1r
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puts $fileId " ($z1i,$z1r)"
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}
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}
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close $fileId
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}
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}
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main $argc $argv
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