file name  ->  b_Force_f77.F
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  b_Ldos_f77.F
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  b_PseudoPotential_f77.f
file name  ->  decfft_ent.F
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  dgemm__.F
file name  ->  dxmlfft.f
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  gncpp_xc_gga_rad.F
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  jrcat_fft.F
file name  ->  mpifft.F
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  rmmsubs.F
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  spg+tetra.F
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  srfft.F
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  acmlfft.F90
file name  ->  b_BerryPhase.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  b_Crystal_Structure.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 548 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 548 $)
file name  ->  b_Electronic_Structure.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  b_Fermi.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  b_Ionic_System.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
39c39
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
122c122
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
200c200
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
234c234
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
315c315
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
352c352
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  b_Kpoints.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 532 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 532 $)
40c40
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 532 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 532 $)
70c70
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 532 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 532 $)
581c581
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 532 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 532 $)
663c663
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 532 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 532 $)
744c744
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 532 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 532 $)
805c805
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 532 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 532 $)
874c874
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 532 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 532 $)
974c974
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 532 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 532 $)
1076c1076
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 532 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 532 $)
1208c1208
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 532 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 532 $)
1314c1314
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 532 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 532 $)
1347c1347
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 532 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 532 $)
1392c1392
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 532 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 532 $)
1438c1438
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 532 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 532 $)
1684c1684
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 532 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 532 $)
file name  ->  b_LinearResponse_exc.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  b_LinearResponse_Kernel.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  bottom_Subroutines.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 532 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 532 $)
227c227
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 532 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 532 $)
251c251
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 532 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 532 $)
280c280
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 532 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 532 $)
433c433
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 532 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 532 $)
459c459
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 532 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 532 $)
579c579
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 532 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 532 $)
807c807
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 532 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 532 $)
file name  ->  b_PAW_XC_Potential.F90
file name  ->  b_PlaneWaveBasisSet.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
43c43
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
100c100
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
220c220
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
240c240
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
315c315
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
395c395
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
473c473
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
699c699
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
843c843
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
996c996
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  b_PseudoPotential_EXX.F90
file name  ->  b_PseudoPotential.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
42c42
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
112c112
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
197c197
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
324c324
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
606c606
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
708c708
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
877c877
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
970c970
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
1000c1000
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
1033c1033
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
1069c1069
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
1106c1106
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
1145c1145
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
1185c1185
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
1216c1216
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
1291c1291
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
1369c1369
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
1999c1999
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  b_Words.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  b_XC_metagga.F90
file name  ->  b_XC_OmegaPBE.F90
file name  ->  b_XC_Potential.F90
file name  ->  Calc_Epsilon.f90
file name  ->  ChargeDensity_Construction.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 494 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 494 $)
file name  ->  ChargeDensity_Mixing.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 512 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 512 $)
file name  ->  constraint_main.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 500 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 500 $)
file name  ->  Convergence_Check.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 472 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 472 $)
file name  ->  crotylm.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  Dealloc_Radr_and_Wos_Epsilon.f90
file name  ->  ekmain.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  Epsilon_postscf.F90
file name  ->  epsmain.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 443 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 443 $)
file name  ->  Ewald_and_Structure_Factor.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 454 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 454 $)
file name  ->  Finalization_of_mpi.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 556 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 556 $)
file name  ->  Forces_ep.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  Forces.F90
10c10
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  GaussLeg.f90
file name  ->  heap_sort.F90
6c6
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  Initial_Electronic_Structure.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 501 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 501 $)
758,759d757
<            if(icond == FIXED_CHARGE_CONTINUATION.and.iteration_electronic == 0) &
<                 & call m_Files_open_nfzaj_append()
file name  ->  Initialization_Epsilon.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  Initialization.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 515 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 515 $)
167c167
<     write(vers,'("phase/0 2016.01 Revision:",i5," -- 3D_Parallel --")') svn_revision
---
>     write(vers,'("Revision:",i5, " --- 3D_Parallel --")') svn_revision
file name  ->  Initial_MD_Condition.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  InputData_Analysis.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 547 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 547 $)
file name  ->  input_interface.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 475 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 475 $)
file name  ->  IterationNumbers_Setting.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
122c122
<      write(nfout,'(" ---- iteration(total, ionic, electronic) = ",3i8," ----")') &
---
>      write(nfout,'(" ---- iteration(total, ionic, elelctronic) = ",3i8," ----")') &
file name  ->  lib_int_deri_add.f90
file name  ->  lib_int_deri.f90
file name  ->  LinearResponse_Proc.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 512 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 512 $)
file name  ->  LinearResponse_Spec.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_BerryPhase.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_BP_Properties.F90
6c6
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
150c150,151
< !!$       write(nfout,*) 'DEBUG: num_berry_phase = ',num_berry_phase;      call flush(nfout)
---
>        write(nfout,*) 'DEBUG: num_berry_phase = ',num_berry_phase
>        call flush(nfout)
156c157,158
< !!$             write(nfout,'("m_BP_read_Berry_phase: "i7,"-th berry data is reading.")') i;   call flush(nfout)
---
>              write(nfout,'("m_BP_read_Berry_phase: "i7,"-th berry data is reading.")') i
>              call flush(nfout)
179c181,182
< !!$          write(nfout,*) 'DEBUG: max_num_kpoints = ',max_num_kpoints;  call flush(nfout)
---
>           write(nfout,*) 'DEBUG: max_num_kpoints = ',max_num_kpoints
>           call flush(nfout)
184c187,188
< !!$             write(nfout,'("m_BP_read_Berry_phase: "i7,"-th berry data is reading.")') i;   call flush(nfout)
---
>              write(nfout,'("m_BP_read_Berry_phase: "i7,"-th berry data is reading.")') i
>              call flush(nfout)
191c195,196
< !!$             write(nfout,'("DEBUG: the header was read.")');       call flush(nfout)
---
>              write(nfout,'("DEBUG: the header was read.")')
>              call flush(nfout)
222c227,228
< !!$             write(nfout,'("DEBUG: berry phase is reading.")');             call flush(nfout)
---
>              write(nfout,'("DEBUG: berry phase is reading.")')
>              call flush(nfout)
234c240,241
< !!$                write(nfout,'("DEBUG: strain tensor is reading.")');    call flush(nfout)
---
>                 write(nfout,'("DEBUG: strain tensor is reading.")')
>                 call flush(nfout)
248,251c255,256
<              if(printable) then
<                 write(nfout,'(i7,"-th berry data was read.")') i
<                 call flush(nfout)
<              end if
---
>              if(printable) write(nfout,'(i7,"-th berry data was read.")') i
>              call flush(nfout)
274,275c279
< !!$          call mpi_bcast(cphi,max_num_kpoints*ismax*num_berry_phase*2,&
<           call mpi_bcast(cphi,max_num_kpoints*ismax*num_berry_phase,&
---
>           call mpi_bcast(cphi,max_num_kpoints*ismax*num_berry_phase*2,&
file name  ->  m_CD_Mag_Moment.f90
file name  ->  m_CD_mixing.F90
file name  ->  m_Charge_Density.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 553 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 553 $)
file name  ->  m_Const_Parameters.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 472 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 472 $)
file name  ->  m_constraints.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_Control_Parameters.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 555 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 555 $)
2590,2592c2590
< !!$  real(kind=DP) :: maxk=10.d0,r12max=30.0d0  ! r12max=30.0 Bohr
<   real(kind=DP) :: maxk=10.d0,r12max=56.7d0   ! r12max=56.7d0 Bohr = 30.0 Angstrom
< !                Default r12max is changed from "r12max=30.0" bohr by T. Yamasaki,2017/04/14
---
>   real(kind=DP) :: maxk=10.d0,r12max=30.0d0
4657c4655
<           if(f_getRealValue(tag_electric_field,dret,"hartree/bohr")==0)then
---
>           if(f_getRealValue(tag_electric_field,dret,'')==0)then
4785c4783
<          if(f_getRealValue(tag_r12max,dret,"bohr")==0) r12max = dret
---
>          if(f_getRealValue(tag_r12max,dret,'')==0) r12max = dret
7602,7607d7599
<           end if
<           if(sw_partial_charge == ON .and. sw_charge_rspace == OFF) then
<              sw_charge_rspace = ON
<              if(ipriinputfile >= 1) then
<                 write(nfout,'(" !** sw_charge_rspace   = ",i6, " : This is changed due to sw_partial_charge")') sw_charge_rspace
<              end if
file name  ->  m_CoreLevel_Spectrum.F90
file name  ->  m_Crystal_Structure.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 532 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 532 $)
file name  ->  m_CS_Magnetic.F90
file name  ->  m_CS_SpaceGroup.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 528 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 528 $)
file name  ->  m_db.f90
file name  ->  mdepmain.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_Dipole.F90
file name  ->  mdmain0.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 512 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 512 $)
file name  ->  mdmain.F90
4c4
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 512 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 512 $)
file name  ->  m_Electronic_Structure.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 552 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 552 $)
470c470
<     allocate(evdff(3));evdff=1.d99
---
>     allocate(evdff(3))
file name  ->  m_ELF.f90
file name  ->  memsize.F90
file name  ->  m_epc_potential.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 472 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 472 $)
file name  ->  m_Epsilon_ek.F90
4c4
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 563 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 556 $)
35c35
< ! $Id: m_Epsilon_ek.F90 563 2017-02-27 06:48:15Z yamasaki $
---
> ! $Id: m_Epsilon_ek.F90 556 2016-10-14 12:22:06Z ktagami $
220c220
< !    p                             :: Poynting vector (circular polarization case)
---
> !    p                             :: pointing vector (circular polarization case)
1302c1302
<           nspin_kt = nspin / ( af +1 )       ! ASMS 2016/10/21
---
>           nspin_kt = nspin
1570c1570
<        nspin_kt = nspin / ( af +1 )       ! ASMS 2016/10/21
---
>        nspin_kt = nspin
1759c1759
< !      px           : x component of Poynting vector
---
> !      px           : x component of pointing vector
1896,1897c1896
<     character(len("pointing")),parameter                   ::    tag_pointing                   = "pointing"  ! pointing is mistake. This is left for compatibility with older versions.
<     character(len("Poynting")),parameter                   ::    tag_Poynting                   = "Poynting"  ! Poynting is right.
---
>     character(len("pointing")),parameter                   ::    tag_pointing                   = "pointing"
2016,2017d2014
<     logical :: tf
< 
2075,2078c2072,2073
<           tf = f_selectBlock( tag_Poynting) == 0
<           if(.not.tf) tf = f_selectBlock( tag_pointing) == 0  ! This is not a true word.
<           if( tf ) then
<              call set_Poynting_vector
---
>           if( f_selectBlock( tag_pointing) == 0) then
>              call set_pointing_vector
2290c2285
<      subroutine set_Poynting_vector
---
>      subroutine set_pointing_vector
2294c2289
<      end subroutine set_Poynting_vector
---
>      end subroutine set_pointing_vector
2959c2954
< !  single crystal case -> set photon polarization or Poynting vector
---
> !  single crystal case -> set photon polarization or pointing vector
2976c2971
<                       write(nfout,'(1x,"!* Poynting vector of photons" &
---
>                       write(nfout,'(1x,"!* pointing vector of photons" &
2981c2976
<                    & write(nfout,'(1x,"!!* --- polarization and Poynting vector cannot be specified simaltaneously." &
---
>                    & write(nfout,'(1x,"!!* --- polarization and pointing vector cannot be specified simaltaneously." &
5005c5000
<        nspin_kt = nspin / ( af +1 )       ! ASMS 2016/10/21
---
>        nspin_kt = nspin
5527c5522
<        nspin_kt = nspin / ( af +1 )       ! ASMS 2016/10/21
---
>        nspin_kt = nspin
5679d5673
<        tot_charge = tot_charge *( af +1 )       ! ASMS 2016/10/21
5711c5705
<        nspin_kt = nspin / ( af +1 )       ! ASMS 2016/10/21
---
>        nspin_kt = nspin
5806c5800
<        nspin_kt = nspin / ( af +1 )       ! ASMS 2016/10/21
---
>        nspin_kt = nspin
6043c6037
<        nspin_kt = nspin / ( af +1 )       ! ASMS 2016/10/21
---
>        nspin_kt = nspin
6232c6226
<     if(nspin_kt > 1 .or. af ==1 ) then
---
>     if(nspin_kt > 1) then
6278c6272
<        do ispin = 1, nspin_kt
---
>        do ispin  = 1, nspin
6281d6274
<        tot_osci = tot_osci *( af +1 )       ! ASMS 2016/10/21
7302c7295
<     do ispin=1,nspin, af+1     ! ASMS
---
>     do ispin=1,nspin, af+1     !????
7351,7353d7343
< 
<     imeps = imeps *( af + 1 )               ! ASMS 2016/10/21
< 
9088,9089c9078
< 
< !!!    rtrans = rtrans*(af+1)      ! ASMS 2016/10/21
---
>     rtrans = rtrans*(af+1)
9276c9265
< !!!    rtrans_hub = rtrans_hub *(af+1)
---
>     rtrans_hub = rtrans_hub *(af+1)
10912c10901
< !!!    ptrans = ptrans*(af+1)         ! ASMS 2016/10/21
---
>     ptrans = ptrans*(af+1)
12350c12339
<        nspin_kt = nspin / ( af +1 )       ! ASMS 2016/10/21
---
>        nspin_kt = nspin
16806c16795
<        nspin_kt = nspin / ( af +1 )       ! ASMS 2016/10/21
---
>        nspin_kt = nspin
16985c16974
<     if(nspin_kt > 1 .or. af == 1 ) then
---
>     if(nspin_kt > 1) then
17021c17010
<        do ispin = 1, nspin_kt
---
>        do ispin  = 1, nspin
17024d17012
<        tot_osci = tot_osci *( af +1 )       ! ASMS 2016/10/21
file name  ->  m_ErrorMessages.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_ES_dos.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 558 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 558 $)
file name  ->  m_ES_ExactExchange.F90
4c4
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 511 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 511 $)
file name  ->  m_ES_initialWF.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_ES_Intgr_VlhxcQlm.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_ES_IO.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 543 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 543 $)
75,76c75,76
<   use m_Parallelization,      only : mpi_comm_group,mpi_k_world,mpi_e_world, is_kngp,ie_kngp,npes &
<        &                           , mype,ierr,map_k, map_ek,ista_e,iend_e,istep_e,map_z, np_e &
---
>   use m_Parallelization,      only : mpi_comm_group,mpi_k_world,is_kngp,ie_kngp,npes,mype,ierr,map_k &
>        &                           , map_ek,ista_e,iend_e,istep_e,map_z, np_e &
1743,1744c1743
<     if(map_k(ik) == myrank_k) jb = neordr(ib,ik)
<     if(nrank_k > 1) call mpi_bcast(jb,1,mpi_integer,map_k(ik),mpi_e_world(myrank_e),ierr)
---
>     jb = neordr(ib,ik)
file name  ->  m_ES_LHXC.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 494 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 494 $)
file name  ->  m_ES_Mag_Constraint.f90
file name  ->  m_ES_NonCollinear.f90
file name  ->  m_ES_nonlocal.F90
file name  ->  m_ES_occup_EPS.F90
file name  ->  m_ES_occup.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 448 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 448 $)
file name  ->  m_ES_ortho.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_ES_RSB.F90
file name  ->  m_ES_WF_by_Davidson.F90
11c11
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_ES_WF_by_MatDiagon.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 443 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 443 $)
file name  ->  m_ES_WF_by_ModifiedDavidson.F90
file name  ->  m_ES_WF_by_RMM.F90
23c23
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_ES_WF_by_SDorCG.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 443 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 443 $)
file name  ->  m_ES_WF_by_submat.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 513 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 513 $)
file name  ->  m_ES_wf_extrpl.F90
file name  ->  m_ES_WF_mixing.F90
file name  ->  meta_dynamics.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 500 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 500 $)
file name  ->  m_Excitation.F90
file name  ->  m_External_Potential.f90
file name  ->  m_Fcp.F90
file name  ->  m_FFT.F90
6c6
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 481 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 481 $)
file name  ->  m_FFT_type1_jrcatfft.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_FFT_type3_mklfft.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_FFT_type4_fftw3_rev.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_FFT_type5_aslfft.hybrid.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_FFT_type5_aslfft.mpi.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_FFT_type5_aslfft+mpifft.hybrid.f90
file name  ->  m_FFT_type5_aslfft+mpifft.mpi.f90
file name  ->  m_FFT_type6_jrcatfft+ifft.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_FFT_type8_goedecker.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_FFT_type9_ffte.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_Files.F90
1778c1778
<     character(len=*),intent(in) :: tagname
---
>     character(len=10),intent(in) :: tagname
1824,1828c1824
<        if(len(tagname) <= 10) then
<           write(nfout,'(1x,a10,a3,a,a3,a)') tagname, " = ", trim(filename(1:ls))," , ",filestatus
<        else
<           write(nfout,'(1x,a,a3,a,a3,a)') trim(tagname), " = ", trim(filename(1:ls))," , ",filestatus
<        end if
---
>        write(nfout,*) tagname, " = ", trim(filename(1:ls))," , ",filestatus
1835c1831
<     character(len=*),intent(in) :: tagname
---
>     character(len=10),intent(in) :: tagname
1871,1875c1867
<        if(len(tagname)<=10) then
<           write(nfout,'(1x,a10,a3,a,a3,a)') tagname," = ",trim(filename(1:ls))," , ",filestatus
<        else
<           write(nfout,'(1x,a,a3,a,a3,a)') trim(tagname)," = ",trim(filename(1:ls))," , ",filestatus
<        end if
---
>        write(nfout,*) tagname," = ",trim(filename(1:ls))," , ",filestatus
file name  ->  m_FiniteElectricField.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_Force_ep.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_Force.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 472 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 472 $)
file name  ->  m_Hubbard.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_Ionic_System.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 552 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 552 $)
9933d9932
<     if(allocated(napt_prim)) then
9936c9935
<        if ( allocated( napt ) )  deallocate(napt)
---
>     if ( allocated( napt ) )  deallocate(napt)
9938,9942c9937,9938
<        allocate(napt(natm_prim,nopr+af))
<        napt = napt_prim
<     else
< !!$       write(6,'(" napt_prim is not defined")'); call flush(6)
<     end if
---
>     allocate(napt(natm_prim,nopr+af))
>     napt = napt_prim
file name  ->  miscellaneous.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_IterationNumbers.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_KE_mixing.F90
file name  ->  m_KineticEnergy_Density.F90
file name  ->  mklfft.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_Kpoints.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 532 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 532 $)
file name  ->  m_Ldos.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 556 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 556 $)
file name  ->  m_LinearResponse_ALDA.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_LinearResponse_BS.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_LinearResponse_Control.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_LinearResponse_Density.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_LinearResponse_Kernel.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_LinearResponse_NonInt.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_LinearResponse_Qpt.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_LinearResponse_Spectrum.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_LinearResponse_Tools.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_NonLocal_Potential.F90
4c4
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 532 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 532 $)
file name  ->  mod_timer.f90
file name  ->  m_OP_Moment.F90
file name  ->  m_Orbital_Population.F90
file name  ->  m_Orbital_QuantumNum.f90
file name  ->  Move_Ions.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 555 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 555 $)
file name  ->  m_Parallelization.F90
6c6
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 482 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 482 $)
file name  ->  m_PAW_ChargeDensity.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 488 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 488 $)
file name  ->  m_PAW_Hartree.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 556 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 556 $)
file name  ->  m_PAW_Tecplot.f90
file name  ->  m_PAW_XC_Potential.F90
file name  ->  m_Phonon.F90
file name  ->  mpi_dummy.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_PlaneWaveBasisSet.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 481 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 481 $)
file name  ->  m_Positron_Wave_Functions.F90
file name  ->  m_Potential_Mixing.F90
file name  ->  m_PseudoPotential.F90
6c6
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 552 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 552 $)
187,188c187,189
<   integer, parameter :: MAXIMUM_MPI_SIZE =   100000000
<   integer, parameter :: MAXIMUM_BCAST_SIZE = 20000000 !   200000000
---
>   integer, parameter :: MAXIMUM_MPI_SIZE = 100000000
>   integer, parameter :: MAXIMUM_BCAST_SIZE = 200000000
> 
13930,13937c13931,13935
<       real(DP), allocatable,dimension(:,:,:,:) :: b_mpi
<       integer,  allocatable,dimension(:,:,:,:) :: bi_mpi
<       integer :: nsize, i, j, natm_d, iloop, is, ie
<       call mpi_bcast(ipaw,ntyp,mpi_integer,0,mpi_comm_group,ierr)
<       call mpi_bcast(chgcr,ntyp,mpi_double_precision,0,mpi_comm_group,ierr)
<       call mpi_bcast(iltpw,ntyp,mpi_integer,0,mpi_comm_group,ierr)
<       call mpi_bcast(lppw,nltpw*ntyp,mpi_integer,0,mpi_comm_group,ierr)
<       call mpi_bcast(tppw,nltpw*ntyp,mpi_integer,0,mpi_comm_group,ierr)
---
>         call mpi_bcast(ipaw,ntyp,mpi_integer,0,mpi_comm_group,ierr)
>         call mpi_bcast(chgcr,ntyp,mpi_double_precision,0,mpi_comm_group,ierr)
>         call mpi_bcast(iltpw,ntyp,mpi_integer,0,mpi_comm_group,ierr)
>         call mpi_bcast(lppw,nltpw*ntyp,mpi_integer,0,mpi_comm_group,ierr)
>         call mpi_bcast(tppw,nltpw*ntyp,mpi_integer,0,mpi_comm_group,ierr)
13943,13997c13941,13967
<       call mpi_bcast(wf_nrc,nloc*ntau*ntyp,mpi_integer,0,mpi_comm_group,ierr)
<       call mpi_bcast(wf_mnrc,ntyp,mpi_integer,0,mpi_comm_group,ierr)
<       if(.not.flg_symmtry) then
<          call mpi_bcast(m_clmns_cijkclmk,1,mpi_integer,0,mpi_comm_group,ierr)
<          call mpi_bcast(n_cijkclmk,nlmt*nlmt*ntyp,mpi_integer,0,mpi_comm_group,ierr)
<          nsize = nlmt*nlmt*m_clmns_cijkclmk*ntyp
<          call mpi_bcast(CijkClmkVVVVijlm_k,    nsize, mpi_double_precision,0,mpi_comm_group,ierr)
<          call mpi_bcast(CijkClmkVVVVijlm_k_ae, nsize, mpi_double_precision,0,mpi_comm_group,ierr)
<          call mpi_bcast(ilmt3_cijkclmk,        nsize, mpi_integer,         0,mpi_comm_group,ierr)
<          call mpi_bcast(ilmt4_cijkclmk,        nsize, mpi_integer,         0,mpi_comm_group,ierr)
<       else
<          call mpi_bcast(m_clmns_cijkclmn,1,mpi_integer,0,mpi_comm_group,ierr)
<          call mpi_bcast(n_cijkclmn,nlmt*nlmt*natm*nopr,mpi_integer,0,mpi_comm_group,ierr)
<          nsize = nlmt*nlmt*m_clmns_cijkclmn*natm*nopr
<          if(nsize*8 > MAXIMUM_BCAST_SIZE) then
<             natm_d = max(1,min(MAXIMUM_BCAST_SIZE/(nlmt*nlmt*m_clmns_cijkclmn*nopr*8),natm))
<             allocate (b_mpi(nlmt,nlmt,m_clmns_cijkclmn,natm_d))
<             allocate (bi_mpi(nlmt,nlmt,m_clmns_cijkclmn,natm_d))
<             nsize = nlmt*nlmt*m_clmns_cijkclmn
<             do j = 1, nopr
<                is = 1; ie = natm_d
<                iloop = ceiling(dble(natm)/natm_d)
<                do i = 1, iloop
<                   if(mype==0) b_mpi(:,:,:,1:ie-is+1) = CijkClmnVVVVijlm_kn(:,:,:,is:ie,j)
<                   call mpi_bcast(b_mpi,nsize*(ie-is+1),mpi_double_precision,0,mpi_comm_group,ierr)
<                   if(mype/=0) CijkClmnVVVVijlm_kn(:,:,:,is:ie,j) = b_mpi(:,:,:,1:ie-is+1)
< 
<                   if(mype==0) b_mpi(:,:,:,1:ie-is+1) = CijkClmnVVVVijlm_kn_ae(:,:,:,is:ie,j)
<                   call mpi_bcast(b_mpi,nsize*(ie-is+1),mpi_double_precision,0,mpi_comm_group,ierr)
<                   if(mype/=0) CijkClmnVVVVijlm_kn_ae(:,:,:,is:ie,j) = b_mpi(:,:,:,1:ie-is+1)
< 
<                   if(mype==0) bi_mpi(:,:,:,1:ie-is+1) = ilmt3_cijkclmn(:,:,:,is:ie,j)
<                   call mpi_bcast(bi_mpi,nsize*(ie-is+1),mpi_integer,0,mpi_comm_group,ierr)
<                   if(mype/=0) ilmt3_cijkclmn(:,:,:,is:ie,j) = bi_mpi(:,:,:,1:ie-is+1)
< 
<                   if(mype==0) bi_mpi(:,:,:,1:ie-is+1) = ilmt4_cijkclmn(:,:,:,is:ie,j)
<                   call mpi_bcast(bi_mpi,nsize*(ie-is+1),mpi_integer,0,mpi_comm_group,ierr)
<                   if(mype/=0) ilmt4_cijkclmn(:,:,:,is:ie,j) = bi_mpi(:,:,:,1:ie-is+1)
< 
<                   is = ie+1; ie = min(ie+natm_d,natm)
<                end do
<             end do
<             deallocate(bi_mpi)
<             deallocate(b_mpi)
<          else
<             call mpi_bcast(CijkClmnVVVVijlm_kn,   nsize, mpi_double_precision,0,mpi_comm_group,ierr)
<             call mpi_bcast(CijkClmnVVVVijlm_kn_ae,nsize, mpi_double_precision,0,mpi_comm_group,ierr)
<             call mpi_bcast(ilmt3_cijkclmn,        nsize, mpi_integer,         0,mpi_comm_group,ierr)
<             call mpi_bcast(ilmt4_cijkclmn,        nsize, mpi_integer,         0,mpi_comm_group,ierr)
<          end if
<       end if
<       call mpi_bcast(index_lmt2lt,nlmt*ntyp,mpi_integer,0,mpi_comm_group,ierr)
<       call mpi_bcast(dion_kin_ion,nlmt*nlmt*ntyp,mpi_double_precision,0,mpi_comm_group,ierr)
<       call mpi_bcast(dion_hartree,nlmt*nlmt*natm,mpi_double_precision,0,mpi_comm_group,ierr)
<       call mpi_bcast(dion_hartree_now,nlmt*nlmt*natm,mpi_double_precision,0,mpi_comm_group,ierr)
---
>         call mpi_bcast(wf_nrc,nloc*ntau*ntyp,mpi_integer,0,mpi_comm_group,ierr)
>         call mpi_bcast(wf_mnrc,ntyp,mpi_integer,0,mpi_comm_group,ierr)
>         if(.not.flg_symmtry) then
>             call mpi_bcast(n_cijkclmk,nlmt*nlmt*ntyp,mpi_integer,0,mpi_comm_group,ierr)
>             call mpi_bcast(CijkClmkVVVVijlm_k,nlmt*nlmt*m_clmns_cijkclmk*ntyp, &
>                                             mpi_double_precision,0,mpi_comm_group,ierr)
>             call mpi_bcast(CijkClmkVVVVijlm_k_ae,nlmt*nlmt*m_clmns_cijkclmk*ntyp, &
>                                             mpi_double_precision,0,mpi_comm_group,ierr)
>             call mpi_bcast(ilmt3_cijkclmk,nlmt*nlmt*m_clmns_cijkclmk*ntyp, &
>                                             mpi_integer,0,mpi_comm_group,ierr)
>             call mpi_bcast(ilmt4_cijkclmk,nlmt*nlmt*m_clmns_cijkclmk*ntyp, &
>                                             mpi_integer,0,mpi_comm_group,ierr)
>         else
>             call mpi_bcast(n_cijkclmn,nlmt*nlmt*natm*nopr,mpi_integer,0,mpi_comm_group,ierr)
>             call mpi_bcast(CijkClmnVVVVijlm_kn,nlmt*nlmt*m_clmns_cijkclmn*natm*nopr, &
>                                             mpi_double_precision,0,mpi_comm_group,ierr)
>             call mpi_bcast(CijkClmnVVVVijlm_kn_ae,nlmt*nlmt*m_clmns_cijkclmn*natm*nopr, &
>                                             mpi_double_precision,0,mpi_comm_group,ierr)
>             call mpi_bcast(ilmt3_cijkclmn,nlmt*nlmt*m_clmns_cijkclmn*natm*nopr, &
>                                             mpi_integer,0,mpi_comm_group,ierr)
>             call mpi_bcast(ilmt4_cijkclmn,nlmt*nlmt*m_clmns_cijkclmn*natm*nopr, &
>                                             mpi_integer,0,mpi_comm_group,ierr)
>         end if                           
>         call mpi_bcast(index_lmt2lt,nlmt*ntyp,mpi_integer,0,mpi_comm_group,ierr)
>         call mpi_bcast(dion_kin_ion,nlmt*nlmt*ntyp,mpi_double_precision,0,mpi_comm_group,ierr)
>         call mpi_bcast(dion_hartree,nlmt*nlmt*natm,mpi_double_precision,0,mpi_comm_group,ierr)
>         call mpi_bcast(dion_hartree_now,nlmt*nlmt*natm,mpi_double_precision,0,mpi_comm_group,ierr)
14002,14003c13972,13973
<       call mpi_bcast( dion_vxc, nlmt*nlmt*ndim_magmom*natm,mpi_double_precision,0,mpi_comm_group,ierr)
<       call mpi_bcast( dion_paw, nlmt*nlmt*ndim_magmom*natm,mpi_double_precision,0,mpi_comm_group,ierr)
---
>         call mpi_bcast( dion_vxc, nlmt*nlmt*ndim_magmom*natm,mpi_double_precision,0,mpi_comm_group,ierr)
>         call mpi_bcast( dion_paw, nlmt*nlmt*ndim_magmom*natm,mpi_double_precision,0,mpi_comm_group,ierr)
file name  ->  m_Raman.F90
file name  ->  m_Realspace.F90
file name  ->  m_Replica.f90
file name  ->  m_Representation.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_rttddft.f90
file name  ->  m_Screening.f90
file name  ->  m_Screening_FFT.F90
file name  ->  m_SpinOrbit_ForceTheorem.F90
file name  ->  m_SpinOrbit_FromFile.F90
file name  ->  m_SpinOrbit_Potential.F90
file name  ->  m_SpinOrbit_RadInt.F90
file name  ->  m_Stress.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_ThomasFermiW_Potential.F90
file name  ->  m_Timing.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_Total_Energy_ep.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  m_Total_Energy.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 512 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 512 $)
file name  ->  m_UnitCell.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 550 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 550 $)
file name  ->  m_ValenceBand_Spectrum.F90
file name  ->  m_vdWDF.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 (rev.375)
---
> !  PROGRAM  PHASE/0 2014.01 (rev.375)
file name  ->  m_Wannier90.F90
6c6
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 110 $)
---
> !  PROGRAM  PHASE/0 2014.01 ($Rev: 110 $)
file name  ->  m_Wannier.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 512 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 512 $)
file name  ->  m_XC_Potential.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 533 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 533 $)
file name  ->  NEB.F90
file name  ->  Nonlinear_Optics_Epsilon.f90
file name  ->  PAW_cntrl.f90
file name  ->  Postprocessing.F90
194d193
<   logical :: Already_Converged
284,287c283
<         if(Already_Converged) then
<            call m_XC_cal_potential_3D(nfout,Valence_plus_PC_Charge,chgq_l, VXC_AND_EXC) ! -> vxc_l, afft
<         end if
<         call calc_spatial_chg_distrib()
---
>            call calc_spatial_chg_distrib()
file name  ->  Potential_Construction.F90
file name  ->  Potential_Mixing.F90
file name  ->  Preparation_ep.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  Preparation.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 474 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 474 $)
file name  ->  Preparation_for_Calc_Epsilon.f90
file name  ->  Preparation_for_ESM.F90
file name  ->  Preparation_for_mpi.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 512 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 512 $)
file name  ->  PseudoPotential_Construction.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 518 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 518 $)
file name  ->  PseudoPotential_ek_Epsilon.f90
file name  ->  Real_space_integ.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
70c70
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  real_spherical_harmonics.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  Renewal_of_ChgCtrlParam.f90
file name  ->  Renewal_of_Hubbard_Parameters.f90
file name  ->  Renewal_of_Hubbard_Potential.f90
file name  ->  Renewal_of_OccMat.F90
file name  ->  Renewal_of_Potential.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  Renewal_of_pPotential.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 472 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 472 $)
file name  ->  Renewal_of_pWaveFunctions.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 472 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 472 $)
file name  ->  Renewal_of_WaveFunctions.F90
4c4
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 512 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 512 $)
file name  ->  Renew_WF_by_lmSDorlmCG.f90
file name  ->  Renew_WF_by_lmSDorlmCG_fc.f90
file name  ->  Reset_Kpoint.f90
file name  ->  rttddft_main.f90
file name  ->  scf_routines.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  screening_correction.f90
file name  ->  Shift_Kpoint.f90
file name  ->  spline.F90
file name  ->  Stress.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  string.f90
file name  ->  tdlrmain.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  ThomasFermiWeiz.F90
file name  ->  Transition_moment_Epsilon.f90
file name  ->  UnitaryTransform_WF.f90
file name  ->  vc_nl.F90
file name  ->  vdW.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 (rev.375)
---
> !  PROGRAM  PHASE/0 2015.01 (rev.375)
file name  ->  WriteDownData_onto_Files_ek.f90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 440 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 440 $)
file name  ->  WriteDownData_onto_Files_Epsilon.f90
file name  ->  WriteDownData_onto_Files.F90
3c3
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 550 $)
---
> !  PROGRAM  PHASE/0 2015.01 ($Rev: 550 $)
file name  ->  z_dump.F90
file name  ->  z_interface_3D.F90
file name  ->  z_tool_timer.F90
file name  ->  get6d2rank.c
file name  ->  getclkreg.c
file name  ->  input_parse.c
4c4
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 409 $)
---
> !  PROGRAM  PHASE/0 2014.03 ($Rev: 409 $)
file name  ->  commtxt.h
file name  ->  getclkreg.h
file name  ->  input_parse.h
4c4
< !  PROGRAM  PHASE/0 2016.01 ($Rev: 409 $)
---
> !  PROGRAM  PHASE/0 2014.03 ($Rev: 409 $)
file name  ->  version.h
file name  ->  Makefile
file name  ->  Makefile.frtpx
4,6d3
< ###########################################################################
< ###<< PLEASE CHANGE THE VARIABLES BELOW ACCORDING TO YOUR ENVIRONMENT >>###
< ###########################################################################
12,14c9,11
< F90FLAGS = -Nsetvalue -Kfast,parallel,openmp,ocl,preex,array_private,auto,simd=2,mfunc=2 -c -V -Qa,d,i,p,t,x -Koptmsg=2
< F77FLAGS = -Nsetvalue -Kfast,parallel,openmp,ocl,preex,array_private,auto,simd=2,mfunc=2 -c -V -Qa,d,i,p,t,x -Koptmsg=2
< CFLAGS   = -DINTEL -Kfast,parallel,openmp,ocl,preex,array_private,auto,simd=2,mfunc=2
---
> F90FLAGS = -Kparallel,ocl,preex,array_private,auto,simd=2,openmp -c -V -Qa,d,i,p,t,x -Koptmsg=2
> F77FLAGS = -Kparallel,ocl,preex,array_private,auto,simd=2,openmp -c -V -Qa,d,i,p,t,x -Koptmsg=2
> CFLAGS   = -DINTEL -Kfast,parallel,ocl,preex,array_private,auto,simd=2,openmp -DINTEL
16c13
< ESM = yes
---
> ESM=YES
24,25d20
< CPPFLAGS = -DLinux -DFFTW3 -D_MPIFFT_ -D_USE_DATE_AND_TIME_ -D_POT_SMOOTHING_ -DTRANSPOSE -DGGA_ATOMIC_WITH_NEW_GNCPP -DREMOVE_PC_FROM_FORCE -D_USE_LAPACK_ -D_USE_SCALAPACK_ -D_POSITRON_ -D_FAST_WAY_ -DUSE_NONBLK_COMM -Dforsafe -D_HEAP_SORT_ -DFFT_ALLTOALL -DPOST3D -DPAW3D -DUSE_NONBLK_COMM ${CPPESM}
< LFLAGS = -Kfast,parallel,openmp,ocl,preex,array_private,auto,simd=2,mfunc=2 #-W0,-zprl=Src2ex
27c22,26
< LIBS = -L./ ${LESM} -L/usr/local/fftw/3.3/lib64 -lfftw3 -lfftw3_omp -lfftw3_mpi -SSL2BLAMP $(KLINK) -SCALAPACK -Kopenmp #ScaLAPACK+FFTW3.3
---
> 
> CPPFLAGS = -DLinux -DFFTW3 -D_MPIFFT_ -D_USE_DATE_AND_TIME_ -D_POT_SMOOTHING_ -DTRANSPOSE -DGGA_ATOMIC_WITH_NEW_GNCPP -DREMOVE_PC_FROM_FORCE -D_USE_LAPACK_ -D_USE_SCALAPACK_ -D_POSITRON_ -D_FAST_WAY_ -DUSE_NONBLK_COMM -Dforsafe -D_HEAP_SORT_ -DFFT_ALLTOALL -DPOST3D -DUSE_NONBLK_COMM ${CPPESM}
> 
> LFLAGS   = -Kfast,parallel,ocl,preex,array_private,auto,simd=2,openmp,mfunc=2 -DINTEL #-W0,-zprl=Src2ex
> LIBS      = -L./ ${LESM} -L/usr/local/fftw/3.3/lib64 -lfftw3 -lfftw3_omp -lfftw3_mpi -SSL2BLAMP $(KLINK) -SCALAPACK -Kopenmp #ScaLAPACK+FFTW3.3
31d29
< 
43c41
< m_IterationNumbers.o #z_tool_timer.o
---
> m_IterationNumbers.o
61c59
< m_Charge_Density.o   m_Orbital_Population.o     m_CD_mixing.o m_Dipole.o               \
---
> m_Charge_Density.o    m_Orbital_Population.o    m_CD_mixing.o m_Dipole.o               \
87,88c85
< m_Potential_Mixing.o       m_ThomasFermiW_Potential.o \
< m_Fcp.o
---
> m_Potential_Mixing.o       m_ThomasFermiW_Potential.o
172c169
< m_Charge_Density.o    m_Orbital_Population.o    m_CD_mixing.o m_Dipole.o               \
---
> m_Charge_Density.o   m_Orbital_Population.o     m_CD_mixing.o m_Dipole.o               \
194,195c191
< m_Potential_Mixing.o       m_ThomasFermiW_Potential.o  \
< m_Fcp.o
---
> m_Potential_Mixing.o       m_ThomasFermiW_Potential.o 
201,202c197
< EKCAL_F_OTHERSUBS  = ekmain.o     constraint_main.o          Preparation_for_mpi.o \
< Preparation_for_ESM.o \
---
> EKCAL_F_OTHERSUBS  = ekmain.o    constraint_main.o            Preparation_for_mpi.o \
278c273
< m_Charge_Density.o   m_Orbital_Population.o       m_CD_mixing.o m_XC_Potential.o \
---
> m_Charge_Density.o    m_Orbital_Population.o    m_CD_mixing.o m_XC_Potential.o \
294c289
< m_Wannier.o \
---
> m_Wannier.o m_Wannier90.o \
299,300c294
< m_Potential_Mixing.o       m_ThomasFermiW_Potential.o \
< m_Fcp.o
---
> m_Potential_Mixing.o       m_ThomasFermiW_Potential.o 
305,306c299
< EPS_F_OTHERSUBS  = epsmain.o      constraint_main.o     Preparation_for_mpi.o \
< Preparation_for_ESM.o \
---
> EPS_F_OTHERSUBS  = epsmain.o           constraint_main.o Preparation_for_mpi.o \
387c380
< m_Charge_Density.o   m_Orbital_Population.o       m_CD_mixing.o m_XC_Potential.o \
---
> m_Charge_Density.o   m_Orbital_Population.o     m_CD_mixing.o m_XC_Potential.o \
403c396
< m_Wannier.o \
---
> m_Wannier.o m_Wannier90.o \
418,419c411
< TDLR_F_OTHERSUBS  = tdlrmain.o     constraint_main.o    Preparation_for_mpi.o \
< Preparation_for_ESM.o \
---
> TDLR_F_OTHERSUBS  = tdlrmain.o         constraint_main.o  Preparation_for_mpi.o \
file name  ->  Makefile.gfortran+scalapack+fftw+mpi
file name  ->  Makefile.ifort+mpi
file name  ->  Makefile.K
4,6d3
< ###########################################################################
< ###<< PLEASE CHANGE THE VARIABLES BELOW ACCORDING TO YOUR ENVIRONMENT >>###
< ###########################################################################
12,14c9,11
< F90FLAGS = -Nsetvalue -Kfast,parallel,openmp,ocl,preex,array_private,auto,simd=2,mfunc=2 -c -V -Qa,d,i,p,t,x -Koptmsg=2
< F77FLAGS = -Nsetvalue -Kfast,parallel,openmp,ocl,preex,array_private,auto,simd=2,mfunc=2 -c -V -Qa,d,i,p,t,x -Koptmsg=2
< CFLAGS   = -DINTEL -Kfast,parallel,openmp,ocl,preex,array_private,auto,simd=2,mfunc=2
---
> F90FLAGS = -Kparallel,ocl,preex,array_private,auto,simd=2,openmp -c -V -Qa,d,i,p,t,x -Koptmsg=2
> F77FLAGS = -Kparallel,ocl,preex,array_private,auto,simd=2,openmp -c -V -Qa,d,i,p,t,x -Koptmsg=2
> CFLAGS   = -DINTEL -Kfast,parallel,ocl,preex,array_private,auto,simd=2,openmp -DINTEL
16c13
< ESM = yes
---
> ESM=YES
24,25d20
< CPPFLAGS = -DLinux -DFFTW3 -D_MPIFFT_ -D_USE_DATE_AND_TIME_ -D_POT_SMOOTHING_ -DTRANSPOSE -DGGA_ATOMIC_WITH_NEW_GNCPP -DREMOVE_PC_FROM_FORCE -D_USE_LAPACK_ -D_USE_SCALAPACK_ -D_POSITRON_ -D_FAST_WAY_ -DUSE_NONBLK_COMM -Dforsafe -D_HEAP_SORT_ -DFFT_ALLTOALL -DPOST3D -DPAW3D -DUSE_NONBLK_COMM ${CPPESM}
< LFLAGS = -Kfast,parallel,openmp,ocl,preex,array_private,auto,simd=2,mfunc=2 #-W0,-zprl=Src2ex
27c22,26
< LIBS = -L./ ${LESM} -Kopenmp -lm -SSL2MPI -SSL2BLAMP -SCALAPACK \
---
> 
> CPPFLAGS = -DLinux -DFFTW3 -D_MPIFFT_ -D_USE_DATE_AND_TIME_ -D_POT_SMOOTHING_ -DTRANSPOSE -DGGA_ATOMIC_WITH_NEW_GNCPP -DREMOVE_PC_FROM_FORCE -D_USE_LAPACK_ -D_USE_SCALAPACK_ -D_POSITRON_ -D_FAST_WAY_ -DUSE_NONBLK_COMM -Dforsafe -D_HEAP_SORT_ -DFFT_ALLTOALL -DPOST3D -DUSE_NONBLK_COMM ${CPPESM}
> 
> LFLAGS   = -Kfast,parallel,ocl,preex,array_private,auto,simd=2,openmp,mfunc=2 -DINTEL #-W0,-zprl=Src2ex
> LIBS      = -L./ ${LESM} -Kopenmp -lm -SSL2MPI -SSL2BLAMP -SCALAPACK \
32d30
< 
44c42
< m_IterationNumbers.o #z_tool_timer.o
---
> m_IterationNumbers.o
62c60
< m_Charge_Density.o   m_Orbital_Population.o     m_CD_mixing.o m_Dipole.o               \
---
> m_Charge_Density.o    m_Orbital_Population.o    m_CD_mixing.o m_Dipole.o               \
88,89c86
< m_Potential_Mixing.o       m_ThomasFermiW_Potential.o \
< m_Fcp.o
---
> m_Potential_Mixing.o       m_ThomasFermiW_Potential.o
173c170
< m_Charge_Density.o    m_Orbital_Population.o    m_CD_mixing.o m_Dipole.o               \
---
> m_Charge_Density.o   m_Orbital_Population.o     m_CD_mixing.o m_Dipole.o               \
195,196c192
< m_Potential_Mixing.o       m_ThomasFermiW_Potential.o  \
< m_Fcp.o
---
> m_Potential_Mixing.o       m_ThomasFermiW_Potential.o 
202,203c198
< EKCAL_F_OTHERSUBS  = ekmain.o     constraint_main.o          Preparation_for_mpi.o \
< Preparation_for_ESM.o \
---
> EKCAL_F_OTHERSUBS  = ekmain.o    constraint_main.o            Preparation_for_mpi.o \
279c274
< m_Charge_Density.o   m_Orbital_Population.o       m_CD_mixing.o m_XC_Potential.o \
---
> m_Charge_Density.o   m_Orbital_Population.o     m_CD_mixing.o m_XC_Potential.o \
295c290
< m_Wannier.o \
---
> m_Wannier.o m_Wannier90.o \
300,301c295
< m_Potential_Mixing.o       m_ThomasFermiW_Potential.o \
< m_Fcp.o
---
> m_Potential_Mixing.o       m_ThomasFermiW_Potential.o 
306,307c300
< EPS_F_OTHERSUBS  = epsmain.o      constraint_main.o     Preparation_for_mpi.o \
< Preparation_for_ESM.o \
---
> EPS_F_OTHERSUBS  = epsmain.o           constraint_main.o Preparation_for_mpi.o \
388c381
< m_Charge_Density.o   m_Orbital_Population.o       m_CD_mixing.o m_XC_Potential.o \
---
> m_Charge_Density.o    m_Orbital_Population.o    m_CD_mixing.o m_XC_Potential.o \
404c397
< m_Wannier.o \
---
> m_Wannier.o m_Wannier90.o \
419,420c412
< TDLR_F_OTHERSUBS  = tdlrmain.o     constraint_main.o    Preparation_for_mpi.o \
< Preparation_for_ESM.o \
---
> TDLR_F_OTHERSUBS  = tdlrmain.o         constraint_main.o  Preparation_for_mpi.o \
file name  ->  Makefile.tmpl
file name  ->  makeUnif3D.sh
