make ok! Fe_magnon/ recovered! bugfix

tkotani · Feb 24, 2025 · 84e86e0 · 84e86e0
1 parent 2b01086
commit 84e86e0
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diff --git a/MATERIALS/Fe_magnon/magnon_all.sh b/MATERIALS/Fe_magnon/magnon_all.sh
@@ -1,9 +1,9 @@
-#!/bin/bash
+#!/bin/bash +x
 # we need GWinput,ctrl,syml.fe, fbplot.glt, mag3d.glt, wanplot.glt
 MATERIAL=fe
-NSLOTS=4
+NSLOTS=8
 lmfa fe >& llmfa
-mpirun -np $NSLOTS lmf-MPIK fe >&llmf
+mpirun -np $NSLOTS lmf fe >&llmf
 # ### 1. band calculation and create MLWFs
 job_band $MATERIAL -np $NSLOTS NoGnuplot # &> job_band.log
 genMLWF_vw $MATERIAL -np $NSLOTS # &> genmlwf_vw.log

diff --git a/SRC/exec/genMLWF_vw b/SRC/exec/genMLWF_vw
@@ -16,10 +16,10 @@ MATERIAL=$1
 MPI_SIZE=$3
 NO_MPI=0
 ### end of processing input arguments ###
-if [ ! -e bnds.$1 ];then 
-    $echo_run echo "!!! Perform job_band in advance!" 
-    exit
-fi
+#if [ ! -e bnds.$1 ];then 
+#    $echo_run echo "!!! Perform job_band in advance!" 
+#    exit
+#fi
 
 ### Read funcitons run_arg and run_arg_tee defined in a file run_arg ###
 source $nfpgw/run_arg
@@ -44,17 +44,17 @@ fi
 
 ######## lmf part #########################################
 run_arg '---' $NO_MPI   $nfpgw /lmfa  llmfa $MATERIAL # if lmfa is not yet.
-run_arg '---' $MPI_SIZE $nfpgw /lmf-MPIK llmf_start $MATERIAL
+run_arg '---' $MPI_SIZE $nfpgw /lmf llmf_start $MATERIAL
 rm -f ewindow.${MATERIAL}* qbyl.${MATERIAL}* eigze*.${MATERIAL}* # remove temporaly files.
 
 ##### preparation of required inputs for GW (mainly prepare required eigenfuncitons) ######
-argin=0; run_arg $argin $NO_MPI   $nfpgw /lmf-MPIK      llmfgw00 $MATERIAL --jobgw=0
+argin=0; run_arg $argin $NO_MPI   $nfpgw /lmf      llmfgw00 $MATERIAL --jobgw=0
 argin=1; run_arg $argin $NO_MPI   $nfpgw /qg4gw      lqg4gw   #Generate requied q+G vectors.
-argin=1; run_arg $argin $MPI_SIZE $nfpgw /lmf-MPIK llmfgw01 $MATERIAL --jobgw==1
+argin=1; run_arg $argin $MPI_SIZE $nfpgw /lmf llmfgw01 $MATERIAL --jobgw=1
 #run_arg  '---' $NO_MPI   $nfpgw /lmf2gw     llmf2gw  #reform data for gw
 
 ##### GW related part (up to preparation of MPB) ###########
-argin=0; run_arg $argin $NO_MPI   $nfpgw /rdata4gw_v2 lrdata4gw_v2
+#argin=0; run_arg $argin $NO_MPI   $nfpgw /rdata4gw_v2 lrdata4gw_v2
 if [ -e ANFcond ];then # This is for ANFcond. Unused recently
     #  cp EVU EVD  
     $echo_run echo "Not maintained recently" 
@@ -88,7 +88,7 @@ argin=2; run_arg $argin $NO_MPI $nfpgw /hmaxloc lmaxloc2  #(band plot data are g
 
 
 ############## Wannier function plot. *.xsf for Xcrysden. ############
-run_arg '---' $NO_MPI $nfpgw  /wanplot lwanplot 
+#run_arg '---' $NO_MPI $nfpgw  /wanplot lwanplot 
 
 
 ### Here on, we calculate W (v and W-v) for Wannier.###########

diff --git a/SRC/subroutines/main_hmagnon.f90 b/SRC/subroutines/main_hmagnon.f90
@@ -68,7 +68,7 @@ subroutine hmagnon() bind(C)
   logical :: tetra=.true., usetetrakbt
   ! so as to reduce the memory usage.
   complex(8) :: fff,img=(0d0,1d0)
-  logical :: debug
+  logical :: debug=.false.
   logical :: realomega=.true., imagomega=.true.
 
   real(8) :: omg2max, wemax
@@ -592,7 +592,7 @@ subroutine hmagnon() bind(C)
 3004                enddo
 3003             enddo
 3002          enddo
-              debug=.False.
+              !debug=.False.
               !========================== end caliculate M(:,:) : wanmat(nwf,nwf)
               ! c   print *,"ihw,nhw",ihw(ibib,kx,jpm),nhw(ibib,kx,jpm)
               do iw=ihw(ibib,kx,jpm),ihw(ibib,kx,jpm)+nhw(ibib,kx,jpm)-1