$Id: modificationhistory.txt 238 2012-11-12 04:11:13Z yamasaki $

--------------------------------------------------------------------------------
5th Nov. 2004

 *=*=*=*=*  m_FFT.F90  *=*=*=*=*
ASLFFT$B$N(Bkimg=1$B$N>l9g$X$NE,MQ!#(B
NEC$B$N>.5WJ]$5$s$+$iLc$C$?%=!<%9$r!";3K\$5$s$,%F%9%H7W;;$7$D$D=$@5!#;3:j$,$5$i$K$[$s$N>/$7=$@5!#(B

 *=*=*=*=*  m_XC_Potential.f90  *=*=*=*=*
ASLFFT$B$N(Bkimg=1$B$N>l9g$X$NE,MQ$KH<$C$F!"I,MW$J=$@5$r9T$C$?!#(B
$B;3K\$5$s$,%F%9%H7W;;$7$D$D=$@5!#;3:j$,$5$i$K$[$s$N>/$7=$@5!#(B

 *=*=*=*=*  makefile  *=*=*=*=*
SX$B$G(BASLFFT$B$r;H$&$h$&$KJQ99!J;3K\!K!#(B

--------------------------------------------------------------------------------
2nd Nov. 2004

 *=*=*=*=*  Convergence_Check.F90  *=*=*=*=*
1. nfstop$B$dI8=`F~NO$N(BControl{max_iteration = n}$B$G;XDj$7$?2s?t$G=*$k$h$&$K=$@5!J1':48+!K!#(B
$B$3$l$^$G$O!"(Bnfstop$B$dI8=`F~NO$N(Bmax_iteration$B$G;XDj$7$?2s?t$h$j#12sB?$/7W;;$7$F$$$?!#(B
2. Emprical$B$J7W;;$,=PMh$k$h$&$K(B(make -f makefile.ep intel$B$,<B9T$G$-$k$h$&$K!K=$@5!#(B

 *=*=*=*=*  Forces.f90  *=*=*=*=*
1. call m_IS_evaluate_v_verlet(forc_l)$B$rA^F~!#(Bm_IS_evaluate_v_verlet$B$O?75,:n@.!J1':48+!K!#(B
2. $B%3%a%s%H%"%&%H$5$l$F$$$?9T$r:o=|!#(B

 *=*=*=*=*  Forces_ep.f90  *=*=*=*=*
1. call m_IS_evaluate_v_verlet(forc_l)$B$rA^F~!#(Bm_IS_evaluate_v_verlet$B$O?75,:n@.!J1':48+!K!#(B

 *=*=*=*=*  InputData_Analysis.F90  *=*=*=*=*
1. Emprical$B$J7W;;$,=PMh$k$h$&$K(B(make -f makefile.ep intel$B$,<B9T$G$-$k$h$&$K!K=$@5!#(B

 *=*=*=*=*  Preparation_ep.f90  *=*=*=*=*
1. Intel$B%3%s%Q%$%i$,(Binternal error$B$r0z$-5/$3$9$N$rM^;_$9$k$?$a$K(Bmodule$B$N(Buse$B$N=g$rJQ99!#(B

 *=*=*=*=*  WriteDownData_onto_Files.F90  *=*=*=*=*
1. Emprical$B$J7W;;$,=PMh$k$h$&$K(B(make -f makefile.ep intel$B$,<B9T$G$-$k$h$&$K!K=$@5!#(B

 *=*=*=*=*  m_Control_Parameters.F90  *=*=*=*=*
1. Emprical$B$J7W;;$,=PMh$k$h$&$K(B(make -f makefile.ep intel$B$,<B9T$G$-$k$h$&$K!K=$@5!#(B

 *=*=*=*=*  m_Force_ep.f90  *=*=*=*=*
1. Emprical$B$J7W;;$,=PMh$k$h$&$K(B(make -f makefile.ep intel$B$,<B9T$G$-$k$h$&$K!K=$@5!#(B
 subroutine m_Force_wd_force_and_cps $B$r2C$($?!#(B

 *=*=*=*=*  m_Ionic_System.F90  *=*=*=*=*
1. Emprical$B$J7W;;$,=PMh$k$h$&$K(B(make -f makefile.ep intel$B$,<B9T$G$-$k$h$&$K!K=$@5!#(B
2. Etotal$B$H(BEkinetc$B$NOB$,0lDjCM$+$i$:$l$kLdBj$r2r7h!J1':48+!K!#(B
3. m_IS_evaluate_v_verlet$B$r:n@.!J1':48+!K!#(Bsubroutine Forces$B$+$i8F$P$l$k!#(B


--------------------------------------------------------------------------------
1st Nov. 2004
 
 *=*=*=*=*  ChargeDensity_Mixing.f90  *=*=*=*=*
1. iprixxx$B$NCM$r(Bmype$B$NCM$K$h$C$F@_Dj$9$k$h$&$K!J(Bmype$B$,#0$N>l9g$O;XDj$7$?CM$r!"$=$&$G$J$$(B
$B>l9g$K$O!"#0$r@_Dj!KJQ99$7$?$3$H$,860x$G!"$b$H$N$^$^$@$H(Bdeadlock$B$,H/@8$9$k$3$H$,$"$C$?!#(B
deadlock$B$rKI$0$?$a$NJQ99!#(B

>   if( ipritotalcharge >= 2 .or. ( ipritotalcharge >= 1 .and. &
>        &   ( nspin == 2 .and. af == 0))) call m_CD_check(nfout)
$B$r(B
<   call m_CD_check(nfout)
$B$KJQ99$7$?!#(B

 *=*=*=*=*  Convergence_Check.F90  *=*=*=*=*
1. $B2s?t@)8B$G;_$k$H$-$K!"I8=`F~NO%U%!%$%k(Bnfpos.data$B5/0x$J$N$+!"(Bnfstop.data$B%U%!%$%k5/0x$J$N$+$,J,$k$h$&$K$7$?!#(B
2. $BI8=`=PNO$X$N=q=P$7$K!"(Bif(printable)$B$rIU$1$?!#(B

 *=*=*=*=*  Initialization.F90  *=*=*=*=*
1. $BI8=`=PNO%U%!%$%kL>$rJQ99$7$?(B(output00x$B!"$"$k$$$O(Bfile_names.data$B$G;XDj$9$k>l9g$OG$0U!#(B
mype==0$B0J30$N(BPE$B$N>l9g$O!"(Boutput00x_00y$B$"$k$$$O!"(Bsomedesignatedfile_00y$B!K$3$H$KH<$&JQ99!#(B
$BI8=`=PNO%U%!%$%k$r!"(Bcall m_Files_rd_file_names_data()$B$h$j8e$G(Bopen$B!#(B

2. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(printable) then$B$"$k$$$O!"(Bif(printable)$B$rDI2C!#(B

 *=*=*=*=*  InputData_Analysis.F90  *=*=*=*=*
1. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(printable) then$B$"$k$$$O!"(Bif(printable)$B$rDI2C!#(B
2. $B7QB3%U%!%$%k$N$"$k$J$7$rD4$Y$?7k2L$rJ];}$7$F$$$kJQ?t(B file_existance_contfile$B$r;HMQ!#(B

 *=*=*=*=*  IterationNumbers_Setting.f90  *=*=*=*=*
1. $B7W;;>u67Js9pMQ%U%!%$%k$X$N=q$-=P$7!#=PNO7A<0$N@)8f$b9T$&!#(B

 *=*=*=*=*  Postprocessing.F90  *=*=*=*=*
1. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(ipri>=n) then$B$"$k$$$O!"(Bif(ipri>=n)$B$rDI2C!#(B

 *=*=*=*=*  Preparation.F90  *=*=*=*=*
1. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(ipri>=n) then$B$"$k$$$O!"(Bif(ipri>=n)$B$rDI2C!#(B

 *=*=*=*=*  Preparation_for_mpi.F90  *=*=*=*=*
1. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$N@)8f$K!"(Bm_Control_Parameters$B$N(Bprintable$B$r;HMQ!#(B
m_Parallel_xxxx$B$X0z?t$G(Bprintable$B$rEO$9!#(B

 *=*=*=*=*  PseudoPotential_Construction.F90  *=*=*=*=*
1. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(ipripp>=1|2) then$B$"$k$$$O!"(Bif(ipripp>=1|2)$B$rDI2C!#(B

 *=*=*=*=*  Real_space_integ.f90  *=*=*=*=*
1. $id $$B$r$/$C$D$1$?!#(B

 *=*=*=*=*  Renewal_of_WaveFunctions.F90  *=*=*=*=*
1. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(ipri>=n) then$B$"$k$$$O!"(Bif(ipri>=n)$B$rDI2C!#(B

 *=*=*=*=*  WriteDownData_onto_Files.F90  *=*=*=*=*
1. $B7W;;>u67Js9pMQ%U%!%$%k$X$N%8%g%V=*N;;~$N=q$-=P$7!#=PNO7A<0$N@)8f$b9T$&!#(B

 *=*=*=*=*  b_Kpoints.f90  *=*=*=*=*
1. logical :: open$B$r(B logical :: open_check$B$KJQ99!#(B

 *=*=*=*=*  b_Ldos_f77.F  *=*=*=*=*
1. $id $$B$rIU2C!#(B

 *=*=*=*=*  b_PseudoPotential.F90  *=*=*=*=*
1. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(ipri>=n) then$B$"$k$$$O!"(Bif(ipri>=n)$B$rDI2C!#(B
2. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7FbMF$N0lIt$r=$@5!#(B

 *=*=*=*=*  b_PseudoPotential_f77.f  *=*=*=*=*
1. $B;z2<$2$r>/!9JQ99!#(B

 *=*=*=*=*  crotylm.f90  *=*=*=*=*
1. $id $$B$rIU2C!#(B

 *=*=*=*=*  heap_sort.F90  *=*=*=*=*
1. SR$BMQ$N<+F0(BSMP$BJBNsM^@)$N%3%s%Q%$%i;X<(9T$rDI2C!#(B
#ifdef HIUX
*OPTION MP(P(0))
#endif
$B$rIU2C!#$3$l$KH<$$!"%U%!%$%kL>$b(Bheap_sort.f90$B$+$i(Bheap_sort.F90$B$KJQ99!#(B
2. $id $$B$rDI2C!#(B

 *=*=*=*=*  input_interface.f90  *=*=*=*=*
1. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(printable) then$B$"$k$$$O!"(Bif(printable)$B$rDI2C!#(B

 *=*=*=*=*  jrcat_fft.F  *=*=*=*=*
1. SR$BMQ$N<+F0(BSMP$BJBNsM^@)$N%3%s%Q%$%i;X<(9T$rDI2C!#(B
#ifdef HIUX
*OPTION MP(P(0))
#endif
$B$rIU2C!#(B
2. call eqivvl$B$r%3%a%s%H%"%&%H(B

1,3d0
< #ifdef HIUX
< *OPTION MP(P(0))
< #endif

 *=*=*=*=*  m_Charge_Density.F90  *=*=*=*=*
1. m_CD_check$B$NBgI}$JJQ99!#(B
2. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(iprixxxx >= n) then$B$"$k$$$O!"(Bif(iprixxxx >= n)$B$rDI2C!#(B
3. SR$BMQ$N(BSMP$BJBNs2=$rB%?J$9$k$?$a$N<!$N%3%s%Q%$%i;X<(9T$rDI2C!#(B
#ifdef HIUX
*POPTION PARALLEL
#endif

 *=*=*=*=*  m_Const_Parameters.f90  *=*=*=*=*
1. $BDj?t!"(BAUTOMATIC = -1$B$rDI2C!#(B
2. $BDj?t!"(BITERATIVE = 1, TAG_FORMAT = 0, TAG_LINE = 1, TABLE = 2$B$rDI2C!#(B

 *=*=*=*=*  m_Control_Parameters.F90  *=*=*=*=*
1. icond = AUTOMATIC$B$N>l9g$N@)8f$rDI2C!#(B
2. $BI8=`=PNO%U%!%$%k$X$N=PNO@)8fJQ?t(Bprintable$B$rDI2C!#(B
3. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(iprixxxx >= n) then$B$"$k$$$O!"(Bif(iprixxxx >= n)$B$rDI2C!#(B
4. $B7W;;>u67Js9pMQ%U%!%$%k(B(jobstatus00x)$B$X$N=q$-=P$7@)8fJQ?t$N4IM}!#(B


 *=*=*=*=*  m_Crystal_Structure.f90  *=*=*=*=*
1. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(printable) then$B$"$k$$$O!"(Bif(printable)$B$rDI2C!#(B

 *=*=*=*=*  m_ELF.f90  *=*=*=*=*
1. $id $$B$rDI2C!#(B

 *=*=*=*=*  m_ES_IO.f90  *=*=*=*=*
1. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(printable) then$B$"$k$$$O!"(Bif(printable)$B$d(B
 if(ipri >= n) then $B$"$k$$$O(B if(ipri >= n)$B$rIU2C!#(B

 *=*=*=*=*  m_ES_WF_by_RMM.F90  *=*=*=*=*
1. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(printable) then$B$"$k$$$O!"(Bif(printable)$B$rIU2C!#(B
2. $BG[Ns$N3d$jEv$F$N(Bsubroutine$B9=@.$rJQ99!#(B
3. RMM$B<B9T;~$N%a%b%j:o8:!#GHF04X?t$N;D:9$rJ];}$9$kG[Ns$r#3J,$N#2$K:o8:!#(B
4. $B;D:9MQ%U%!%$%k$r(Ballocate$B$9$k$N$K<:GT$7$?$H$-$K%a%C%;!<%8$r=PNO$9$k$h$&$K=$@5!#(B

 *=*=*=*=*  m_ES_WF_by_SDorCG.F90  *=*=*=*=*
1. $BG[Ns$N3d$jEv$F$N(Bsubroutine$B9=@.$rJQ99!#(B
2. $BD>A0$NGHF04X?tMQG[Ns(Bzaj_old$B$rC1@:EY$+$iG\@:EY$X!#(B

 *=*=*=*=*  m_ES_WF_by_submat.F90  *=*=*=*=*
1. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(iprisubmat >= 1 ) then$B$"$k$$$O!"(Bif(iprisubmat >= 1)$B$rIU2C!#(B

 *=*=*=*=*  m_ES_dos.f90  *=*=*=*=*
1. sw_pdos == ON$B$N$H$-$N=hM}(B(pdos = 0.d0; sumpdos = 0.d0)$B$N4V0c$$$r=$@5!#(B

356,358c356
<     if(sw_pdos == ON) then
<        pdos=0.d0; sumpdos=0.d0
<     end if
---
>     if(sw_pdos == ON) pdos=0.d0; sumpdos=0.d0

 *=*=*=*=*  m_ES_occup.F90  *=*=*=*=*
1. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(iprioccup >= 1 )$B$rIU2C!#(B

 *=*=*=*=*  m_Electronic_Structure.F90  *=*=*=*=*
1. $BG[Ns$N3d$jEv$F$N(Bsubroutine$B9=@.$rJQ99!#(Bmgs_alloc$B$+$i(Bm_ES_mgs_alloc$B$X!#(Bmgs_dealloc$B$+$i(Bm_ES_mgs_dealloc$B$X!#(B
2. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(printable) then$B$"$k$$$O!"(Bif(printable)$B$rIU2C!#(B

 *=*=*=*=*  m_FFT.F90  *=*=*=*=*
1. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(ipri >= n) then$B$"$k$$$O!"(Bif(ipri >= n)$B$rIU2C!#(B
2. #ifndef GOEDECKER_FFT ... #endif $B$rA^F~!#(B
3. init_fft_coefficients_arrays$B$r(B init_fft_coefficients_arrays_WF$B$H(Binit_fft_coefficients_arrays_CD$B$KJ,N%!#FC$K(BSR$B$G<B9T;~$N%(%i!<$X$NBP=h!#(B

 *=*=*=*=*  m_Files.f90  *=*=*=*=*
1. $B7W;;>u67Js9pMQ%U%!%$%k(B(jobstatus00x)$BL>$N4IM}!#Ev3:%U%!%$%k$N(Bopen$B$H(Bclose$B!#(B
2. $B7QB3MQ%U%!%$%k$NB8:_3NG'MQJQ?t$N4IM}!#(B
3. $BI8=`=PNOMQ%U%!%$%kL>$N;XDj!#$=$N(Bopen$B!#(B

 *=*=*=*=*  m_Force.F90  *=*=*=*=*
1. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(ipriforce>= 1) $B$rIU2C!#(B

618c618,619
<     if(ipriforce >= 1) write(6,'(" !D forcmx = ",d20.12)') forcmx
---
> !!$    if(mype==0) print '(" !D forcmx = ",d20.12)', forcmx
>     write(6,'(" !D forcmx = ",d20.12)') forcmx

 *=*=*=*=*  m_Ionic_System.F90  *=*=*=*=*
1. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(printable) then$B$"$k$$$O!"(Bif(printable)$B$rIU2C!#(B

 *=*=*=*=*  m_Kpoints.F90  *=*=*=*=*
1. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(printable) then$B$"$k$$$O!"(Bif(printable)$B!"(B
$B$"$k$$$O(B if(ipri_kp >= n) $B$rIU2C!#(B

 *=*=*=*=*  m_Ldos.F90  *=*=*=*=*
1. call check_naldos_range -> m_CtrlP_check_naldos_range
2. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(printable) then$B$"$k$$$O!"(Bif(printable)$B$rIU2C!#(B

 *=*=*=*=*  m_NonLocal_Potential.f90  *=*=*=*=*
1. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(iprisnl>=1) then$B$rIU2C!#(B

 *=*=*=*=*  m_Parallelization.F90  *=*=*=*=*
1. SR$B$N>l9g$N<+F0(BSMP$BJBNs$NM^;_!#(B
2. m_Parallel_init_comm_world$B$N?75,:n@.!#(B
3. m_Parallel_init_mpi_first$B$N:o=|!#(B
4. m_Parallel_init_mpi$B$N?75,:n@.!#(B
5. $BI8=`=PNO%U%!%$%kL>$NDj5A$r:o=|!#(B
6. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(printable) then$B$"$k$$$O!"(Bif(printable)$B$rIU2C!#(B

1,3d0
< #ifdef HIUX
< *option MP(P(0))
< #endif
< 

 *=*=*=*=*  m_Phonon.f90  *=*=*=*=*
1. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(printable) then$B$"$k$$$O!"(Bif(printable)$B$rIU2C!#(B
$B$"$k$$$O!"(Bif(ipriphonon >=1) then$B$^$?$O(Bif(ipriphonon >= 1)$B$rIU2C!#(B
2. $id $$B$rDI2C!#(B

 *=*=*=*=*  m_PlaneWaveBasisSet.F90  *=*=*=*=*
1. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(printable) then$B$"$k$$$O!"(Bif(printable)$B$rIU2C!#(B
$B$"$k$$$O!"(Bif(ipri>=1) then$B$^$?$O(Bif(ipri>=1)$B$rIU2C!#(B

 *=*=*=*=*  m_PseudoPotential.F90  *=*=*=*=*
1. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(ipripp>=n) then$B$^$?$O(Bif(ipripp>=n)$B$rIU2C!#(B
if(ipri >= n)$B$O(Bif(ipripp >= n)$B$KJQ99!#(B
2. $B$3$N%b%8%e!<%k$+$i$NI8=`=PNO%U%!%$%k$X$N=q$-=P$7;~$K$O!"(B" !PP"$B$r9TF,$KIU$1$k!#(B

 *=*=*=*=*  m_Stress.f90  *=*=*=*=*
1. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(ipri >= n) then$B$^$?$O(Bif(ipri >= n)$B$rIU2C!#(B

 *=*=*=*=*  m_Timing.F90  *=*=*=*=*
1. SR(HIUX)$B$G<B9T;~$K;~4VB,Dj(Bsubroutine xclock$B$rMQ$$$k!#$3$l$KH<$$(Bm_Timing.f90$B$r(Bm_Timing.F90$B$KJQ99!#(B
2. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(printable) then$B$"$k$$$O!"(Bif(printable)$B$rIU2C!#(B
3. $B8=:_;~9o$r=q$-=P$9(Bsubroutine m_Timing_wd_timenow()$B$r?75,:n@.!#(B
4. $B;~9oB,DjMQJQ?t$N=i4|2=MQ(Bsubroutine m_Timing_init_timer()$B$r?75,:n@.!#(B
5. $B8=:_$N(Biteration$B$^$G$N(BCPU$B;~4V!"Am(Belapse$B;~4V$r=q$-=P$9(Bsubroutine m_Timing_wd_status$B$r:n@.!#(B


 *=*=*=*=*  m_Total_Energy.F90  *=*=*=*=*
2. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(printable) then$B$"$k$$$O!"(Bif(printable)$B$rIU2C!#(B

 *=*=*=*=*  m_XC_Potential.f90  *=*=*=*=*
1. $BITI,MQ$JDj5A(Bnd3p$B$N%3%a%s%H%"%&%H!#(B

 *=*=*=*=*  makefile  *=*=*=*=*
1. SR11000$BMQ$NDj5A$r2C$($?!#(B


 *=*=*=*=*  makefile.HI-UX  *=*=*=*=*
1. SMP$BJBNsMQ%3%s%Q%$%k%*%W%7%g%s$r2C$($?!#(B

 *=*=*=*=*  makefile.UNIX_System_V  *=*=*=*=*
1. VPP300$BMQ$N%3%s%Q%$%i%*%W%7%g%s$r%3%a%s%HCf$K<($7$?!#(B

 *=*=*=*=*  miscellaneous.F90  *=*=*=*=*
1. $B;~4VB,Dj(Bsubroutine system_clock$B$N8F$S=P$78e$NJQ?t$N=q$-=P$7ItJ,$r%3%a%s%H%"%&%H!#(B


 *=*=*=*=*  rmmsubs.f  *=*=*=*=*
1. $B;z2<$2(B

 *=*=*=*=*  spg+tetra.f  *=*=*=*=*
1. $B0lIt$N(Bsubroutine$BCf$N(Bigen,jgen$B!J$3$l$i$O0z?t$GEO$5$l$F$$$k!K$NDj5A$r(B
igen(3), jgen(2,3,3)$B$+$i(Bigen(ngen),jgen(2,3,ngen)$B$K=$@5!#(B
2. $BI8=`=PNO%U%!%$%k$X$N=q$-=P$7$K(B if(ipri_kp >= n) then$B$^$?$O(Bif(ipri_kp >= n)$B$rIU2C!#(B


--------------------------------------------------------------------------------
10th June 2004

 *=*=*=*=*  Convergence_Check.F90  *=*=*=*=*
 1. function <EigenValues_are_Converged> $B$K$*$$$F(B use m_Const_Parameters $B$K(BGRID$B$rDI2C(B
 2. function <EigenValues_are_Converged> $B$K$*$$$F(B
    >      call m_ES_cp_eko_l_to_eko_ek()
$B$r(B
    <      if(ekmode == ON) call m_ES_cp_eko_l_to_eko_ek()
$B$HJQ99(B
 3. function <AllKpoints_are_Calculated>$B$K$*$$$F(B
    >   use m_Control_Parameters, only : nspin, m_CtrlP_set_iconvergence
$B$N=g=x$rJQ99!#(BIntel compiler$B$N(Binternal error$B$r2sHr$9$k$?$a(B

 *=*=*=*=*  Ewald_and_Structure_Factor.f90  *=*=*=*=*
 1. $BITI,MW$J(Buse$BJ8$r>C5n(B
>   use m_Charge_Density,    only : m_CD_initial_CD_by_Gauss_func

 *=*=*=*=*  Finalization_of_mpi.F90  *=*=*=*=*
1. use$BJ8$N%+%i%`0LCV$rD4@0(B
2. #ifdef _POSITRON_ 
   #endif
  $B$rA^F~(B
3. call m_pWF_deallocate_pzaj_etc()$B$NDI2C(B

 *=*=*=*=*  Initial_Electronic_Structure.f90  *=*=*=*=*
subroutine Initial_WaveFunctions_ek $B$K$*$$$F(B
  write(6,'("!! icond, nk_in_the_process, first_kpoint_in_this_job = ",3i8)') &
       icond, nk_in_the_process, first_kpoint_in_this_job
$B$H%U%)!<%^%C%H$r(Bi5$B$+$i(Bi8$B$XJQ99(B

 *=*=*=*=*  Initialization.F90  *=*=*=*=*
1. subroutine Initialization_set_ekmode_GRID()$B$rDI2C:n@.(B

 *=*=*=*=*  InputData_Analysis.F90  *=*=*=*=*
1. $B<!$N(Bcall$BJ8$rDI2C(B
<      call m_CtrlP_check_matm(nfout,natm) ! rmm_precal_phase_matm
2. ekmode $B$,(BGRID$B$K$J$k>l9g$,$"$k$3$H$KBP$9$kBP=h(B

 *=*=*=*=*  IterationNumbers_Setting.f90  *=*=*=*=*
$B<!$N%5%V%k!<%A%s$NDI2C:n@.!#(B
1. subroutine IterationNumber_Setting_g()
2. subroutine IterationNumber_reset()

 *=*=*=*=*  Postprocessing.F90  *=*=*=*=*
1. $B%U%!%$%k$N3HD%;R$r(Bf90$B$+$i(BF90$B$XJQ99(B
2. Local (atomic$B$*$h$S(Blayer) DOS$B$r7W;;$9$k$?$a$N=$@5(B
3. subroutine Postprocessing_k$B$NDI2C:n@.(B
4. 31$BJ8;z$r1[$($k(Bsubroutine$BL>$NJQ99(B

 *=*=*=*=*  Preparation.F90  *=*=*=*=*
1. $B%U%!%$%k$N3HD%;R$r(Bf90$B$+$i(BF90$B$XJQ99(B
2. Local (atomic$B$*$h$S(Blayer) DOS$B$r7W;;$9$k$?$a$N=$@5(B
3. ekmode $B$,(BGRID$B$K$J$k>l9g$,$"$k$3$H$KBP$9$kBP=h(B
4. subroutine Preparation_grid$B$NDI2C:n@.(B
5. subroutine Preparation_grid2$B$NDI2C:n@.(B

 *=*=*=*=*  Renewal_of_WaveFunctions.F90  *=*=*=*=*
1. $B<!$N4X?t$NDI2C:n@.!#(B
   function EigenValue(ilevel)

 *=*=*=*=*  Renewal_of_pWaveFunctions.F90  *=*=*=*=*
1. $BM[EE;RGHF04X?t$N%=%k%P!<!#$+$J$jJQ99!#(B

x *=*=*=*=*  WriteDownData_onto_Files.F90  *=*=*=*=*
x1. $BM>7W$J9T$r:o=|(B

 *=*=*=*=*  WriteDownData_onto_Files_ek.f90  *=*=*=*=*
$B<!$N#2$D$N%5%V%k!<%A%s$rDI2C!#(B
1. subroutine WriteDown_totalcpu()
2. subroutine write_energies(mnk,nk,kxyz,ek,mnt,nt,tk,ie)

 *=*=*=*=*  b_Kpoints.f90  *=*=*=*=*
1.subroutine readk0$BCf$N(Bipri$B$r(Bipri_kp$B$KJQ99(B
2. $BF1$8$/(B allocate(trmat(3,3)); allocate(trbp(3,2)); ..., $B$r(B
    allocate(trmat(3,3),trbp(3,3),...) $B$HJQ99(B
3. $BF1$8$/(B deallocate$B$K4X$7$F$b!"0l9T$K!#(B
4. call get_trmat$B$N(Bsubroutine get_trmat$B$r(Bcontain$B$7$F$$$k$b$N$+$i!"$=$N30B&$K=P$7!"(B
  $BB>$N(Bsubroutine$B$+$i$b8F$Y$k$h$&$KJQ99$7$?!#(B

 *=*=*=*=*  b_Ldos_f77.F  *=*=*=*=*
1. LDOS$BMQ%U%!%$%k!#?75,DI2C(B

 *=*=*=*=*  bottom_Subroutines.F90  *=*=*=*=*
1. subroutine k_plus_G_vectors()$B$K$*$$$F!"C10L(BBZ$B$N30$K$"$k(Bk$BE@$rC10L(BBZ$BFb$KLa$7$F(B
  $B1?F0%(%M%k%.!<$r7W;;!#(B

 *=*=*=*=*  decfft_ent.F  *=*=*=*=*
positron$BMQ$N(Bentry$B$rDI2C(B

 *=*=*=*=*  ekmain.f90  *=*=*=*=*
 LDOS$BMQ$N(B
  call Postprocessing_k()$B$rDI2C(B

 *=*=*=*=*  input_interface.f90  *=*=*=*=*
1. function <setUnit>$B$N0z?t(B usys$B$NB0@-$r(B intent(in)$B$+$i(Bintent(inout)$B$KJQ99(B
2. function <f_readUnitCell>$B$N0z?t(B avec$B$NB0@-$r(B intent(in)$B$+$i(Bintent(inout)$B$KJQ99(B

 *=*=*=*=*  m_BP_Properties.f90  *=*=*=*=*
1. 31$BJ8;z$r1[$9(Bsubroutine$BL>$NJQ99(B
2. write $B%U%)!<%^%C%H$N=$@5!J%+%s%^$NA^F~!K(B

 *=*=*=*=*  m_BerryPhase.F90  *=*=*=*=*
1. subroutine <add_deficit_term>$BCf$N(B use m_PseudoPotential, only : 
  $B$NCf$K(Bindex_lmt1_lmt2$B$,Fs2s=P8=$9$k$&$A$N0lJ}$r:o=|(B
2. subroutine <constract_of_ftq>$BCf$N(B use m_PseudoPotential, only : 
  $B$NCf$K(Bindex_lmt1_lmt2$B$,Fs2s=P8=$9$k$&$A$N0lJ}$r:o=|(B

 *=*=*=*=*  m_Charge_Density.F90  *=*=*=*=*
LDOS$BMQ$NDI2C%5%V%k!<%A%sB??t(B

 *=*=*=*=*  m_Const_Parameters.f90  *=*=*=*=*
1. LDOS$BMQDj?tDI2C(B
    REGULAR_INTERVALS = 1, EAZY = 1, BY_ATOMIC_POSITIONS = 2, BY_ATOMS = 2
    SOFTPART = 1, HARDPART = 2
 :: ALDOS = 1, LAYERDOS = 2
2. $BDj?t(B GRID$BDI2C(B
3. $BM[EE;R7W;;4X78$NDj?tDI2C(B
    ELECTRON = 0, POSITRON = 1
    TOTAL = 0

 *=*=*=*=*  m_Control_Parameters.F90  *=*=*=*=*
1. LDOS$B4XO"$NJQ99(B
2. $BM[EE;R4X78$N(Bsubroutine$B$NDI2C(B

 *=*=*=*=*  m_ELF.f90  *=*=*=*=*
1. use$BJ8Cf$N(B ngabc, igfp_l$B$,=EJ#!#0lJ}$r>C5n(B

 *=*=*=*=*  m_ES_Intgr_VlhxcQlm.f90  *=*=*=*=*
1. subroutine m_pwBS_sphrp2$B$N0z?t$N;EMM$,=$@5$5$l$?$3$H$KH<$&=$@5(B

<        call m_pwBS_sphrp2(ilm3,rltv,ista_kngp,iend_kngp,ylm_t)
---
>        call m_pwBS_sphrp2(ilm3,rltv,ylm_t)

 *=*=*=*=*  m_ES_WF_by_RMM.F90  *=*=*=*=*
1.Renew_WF_RMM_alloc $B$N=$@5(B
2. rmm_printout -> iprirmm

 *=*=*=*=*  m_ES_WF_by_SDorCG.F90  *=*=*=*=*
1. iprisolver$B$NDI2C!#(B
  isolver_core$B$r=q$-=P$9$H$-$K;H$&(B

 *=*=*=*=*  m_ES_dos.f90  *=*=*=*=*
1. LDOS$B7W;;MQ$K$$$m$$$m$HJQ99(B

 *=*=*=*=*  m_ES_occup.F90  *=*=*=*=*
1. check_if_metalic_flag$B$NDI2C(B
2. subroutine check_if_metalic_ek $B$r(Bcheck_if_metalic$B$KJQ99(B
   subroutine m_ESoc_check_if_metalic$B$NDI2C(B
  $B>u67(B(ekmode)$B$K1~$8$F=hM}$rJQ$($k$h$&$K$7$?(B(Phase$B$+$i$b(Bekcal$B$+$i$b;H$&!#(B
      m_ESoc_check_if_metalic$B$rDL$8$F!K(B

 *=*=*=*=*  m_Electronic_Structure.F90  *=*=*=*=*
1. eko_l$B$H(Beko1_l$B$r(Ballocate$B$7$?$"$H$G=i4|2=(B
2. subroutine <Vnonlocal_W_part_sum_over_lmt1>$BCf$G(Bsnl$B$r(Bsnl_t$B$KJ#<L$7$F$$$?$N$r(B
  $B;_$a$?!#=hM}$N9bB.2=(B
3. subroutine <m_FFT_W_Vlocal_W>$B$N0z?t$,=$@5$5$l$?$3$H$KH<$&=$@5(B
$B$=$NB>$$$m$$$m(B

 *=*=*=*=*  m_FFT.F90  *=*=*=*=*
1. positron$BMQ$NJQ99(B

 *=*=*=*=*  m_Files.f90  *=*=*=*=*
1. ldos$BMQ%U%!%$%k$NDI2C(B

 *=*=*=*=*  m_Force.F90  *=*=*=*=*
1. subroutine m_pwBS_sphrp2$B$N0z?t$NJQ99(B

 *=*=*=*=*  m_Force_ep.f90  *=*=*=*=*
1. $BCx<T(B(author)$B$NJQ99(B

 *=*=*=*=*  m_Ionic_System.F90  *=*=*=*=*
1. LDOS$B4X78$NJQ99(B

 *=*=*=*=*  m_IterationNumbers.F90  *=*=*=*=*
1. subroutine m_Iter_positrion_set $B$N:n@.(B

 *=*=*=*=*  m_Kpoints.F90  *=*=*=*=*
1. wd_kpoints$B$N0z?t$r2C$($?(B
2. subroutine m_Kp_cp_kxyz_to_vkxyz$B$N:n@.(B
3. subroutine m_Kp_set_kv3$B$N:n@.(B

 *=*=*=*=*  m_Ldos.F90  *=*=*=*=*
1. $B?75,:n@.%b%8%e!<%k!#(BLDOS$BMQ!#(B

 *=*=*=*=*  m_NonLocal_Potential.f90  *=*=*=*=*
1. $B0lIt$N(Bwrite$BJ8$r!"(Biprisnl>=2 $B$H$$$&>r7o2<$G<B9T$G$-$k$h$&$KJQ99(B

 *=*=*=*=*  m_Parallelization.F90  *=*=*=*=*
1. map_e$B$N=q$-=P$78D=j$r@0M}(B
2. map_ek$B$N=q$-=P$78D=j$r=$@5(B

 *=*=*=*=*  m_Phonon.f90  *=*=*=*=*
1. 31$BJ8;z$r1[$($k8l$rC;$/=$@5(B
2. write$B%U%)!<%^%C%H$r=$@5(B
$B$J$I(B

 *=*=*=*=*  m_PlaneWaveBasisSet.F90  *=*=*=*=*
1. subroutine m_pwBS_sphrp2$B$N0z?t$KG[Ns(Bylm$B$NBg$-$5$r2C$($?(B
    ista_kngp -> ista_ylm
    iend_kngp -> iend_ylm
2. $BM[EE;RMQ$N(Bfft-box$B$X$N<LA|G[Ns$J$I$NDI2C(B
3. subroutine m_pwBS_increase_kg1$B$N:n@.DI2C(B
$B$J$I(B

 *=*=*=*=*  m_Positron_Wave_Functions.F90  *=*=*=*=*
$BBgJQ99(B

 *=*=*=*=*  m_PseudoPotential.F90  *=*=*=*=*
1. stop $BJ8$NFbMFJQ99(B
<              stop ' istress /= 0 or 1'
---
>              stop ' istress \= 0 or 1'
2. 31$BJ8;z$r1[$($k%U%!%$%kL>$N=$@5(B
3. subroutine read_ps_xctype$B$K$*$$$F8l$NHf3S$rBgJ8;z>.J8;z$N6hJL$r$7$J$$$h$&$KJQ99(B

 *=*=*=*=*  m_Stress.f90  *=*=*=*=*
1. subroutine m_pwBS_sphrp2$B$N0z?tJQ99(B

 *=*=*=*=*  m_XC_Potential.f90  *=*=*=*=*
1. subroutine m_pwBS_sphrp2$B$N0z?tJQ99(B

 *=*=*=*=*  makefile  *=*=*=*=*
1. LDOS$B7W;;MQ%U%!%$%k$NDI2C(B
2. $BM[EE;R7W;;MQ%U%!%$%k$NDI2C(B
$B$J$I(B

 *=*=*=*=*  makefile.HI-UX  *=*=*=*=*
1. $B%3%a%s%H9TDI2C(B
  #FFLAG = -c -64 -Oss -procnum=8 -i,P -msg=w

 *=*=*=*=*  makefile.OSF1  *=*=*=*=*
1. $B%3%s%Q%$%k%*%W%7%g%s$NJQ99(B
< FFLAG = -O3 -c -fast

 *=*=*=*=*  makefile.ek  *=*=*=*=*
1. LDOS$B7W;;MQ%U%!%$%k$NDI2C(B
$B$J$I(B

 *=*=*=*=*  mdmain.f90  *=*=*=*=*
1. $BM[EE;R7W;;MQ$N=hM}$N<B9T(B

 *=*=*=*=*  spg+tetra.f  *=*=*=*=*
1. subroutine <wtetra>$BCf$N(Bwrite$BJ8$NFbMF$r>/$7JQ99(B

