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ABINIT/mlwfovlp_seedname [ Functions ]

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NAME

 mlwfovlp_seedname

FUNCTION

 Get seed name and file names of all wannier90 related files

COPYRIGHT

  Copyright (C) 2009-2018 ABINIT group (T Rangel, DRH)
  This file is distributed under the terms of the
  GNU General Public License, see ~abinit/COPYING
  or http://www.gnu.org/copyleft/gpl.txt .

INPUTS

 fname_w90=root name of file appended with _w90

OUTPUT

 filew90_win= main input file for Wannier90
 filew90_wout= main output file for Wannier90
 filew90_amn= file containing Amn matrix
 filew90_ramn= file containing Amn matrix (random initial projections)
 filew90_mmn= file containing Mmn matrix
 filew90_eig= file containing eigenvalues
 nsppol= number of spin polarizations
 seed_name= common seed name for all wannier90 related files

SIDE EFFECTS

NOTES

PARENTS

      mlwfovlp

CHILDREN

      wrtout

SOURCE

 40 #if defined HAVE_CONFIG_H
 41 #include "config.h"
 42 #endif
 43 
 44 #include "abi_common.h"
 45 
 46 
 47 subroutine mlwfovlp_seedname(fname_w90,filew90_win,filew90_wout,filew90_amn,&
 48 & filew90_ramn,filew90_mmn,filew90_eig,nsppol,seed_name)
 49     
 50  use defs_basis
 51  use m_errors
 52  use m_profiling_abi
 53 
 54 !This section has been created automatically by the script Abilint (TD).
 55 !Do not modify the following lines by hand.
 56 #undef ABI_FUNC
 57 #define ABI_FUNC 'mlwfovlp_seedname'
 58  use interfaces_14_hidewrite
 59 !End of the abilint section
 60 
 61  implicit none
 62 
 63 !Arguments ------------------------------------
 64  integer,intent(in) :: nsppol
 65  character(len=fnlen),intent(out) :: filew90_win(nsppol),filew90_wout(nsppol),filew90_amn(nsppol),filew90_ramn(nsppol)
 66  character(len=fnlen),intent(out) :: filew90_mmn(nsppol),filew90_eig(nsppol),seed_name(nsppol)
 67  character(len=fnlen),intent(in) :: fname_w90
 68 
 69 !Local variables-------------------------------
 70  integer::isppol
 71  character(len=fnlen) :: test_win1,test_win2,test_win3
 72  logical :: lfile
 73  character(len=500) :: message                   ! to be uncommented, if needed
 74  character(len=10)::postfix 
 75 ! *************************************************************************
 76  
 77  seed_name(:)=trim(fname_w90)
 78  do isppol=1,nsppol
 79    if(nsppol==1)postfix='.win'
 80    if(nsppol==2 .and. isppol==1)postfix='_up.win'
 81    if(nsppol==2 .and. isppol==2)postfix='_down.win'
 82 !  
 83    filew90_win(isppol)=trim(seed_name(isppol))//trim(postfix)
 84    test_win1=filew90_win(isppol)
 85    inquire(file=filew90_win(isppol),exist=lfile)
 86 
 87    if(.not.lfile) then
 88      seed_name(isppol)='wannier90'
 89      filew90_win(isppol)=trim(seed_name(isppol))//trim(postfix)
 90      test_win2=filew90_win(isppol)
 91      inquire(file=filew90_win(isppol),exist=lfile)
 92    end if
 93 
 94    if(.not.lfile) then
 95      seed_name(isppol)='w90'
 96      filew90_win=trim(seed_name(isppol))//trim(postfix)
 97      test_win3=filew90_win(isppol)
 98      inquire(file=filew90_win(isppol),exist=lfile)
 99    end if
100    
101    if(.not.lfile) then
102      write(message,'(17a)')ch10,&
103 &     ' mlwfovlp_seedname : ERROR - ',ch10,&
104 &     ' wannier90 interface needs one of the following files:',ch10,&
105 &     '      ',trim(test_win1),ch10,&
106 &     '      ',trim(test_win2),ch10,&
107 &     '      ',trim(test_win3),ch10,&
108 &     ' Action: read wannier90 tutorial and/or user manual',ch10,&
109 &     '  and supply proper *.win file'
110      MSG_ERROR(message)
111    end if
112  end do !isppol
113 
114 
115 !Files having different names for
116 !different spin polarizations
117  if(nsppol==1) then
118    filew90_win(1) =trim(seed_name(1))//'.win'
119    filew90_wout(1)=trim(seed_name(1))//'.wout'
120    filew90_ramn(1)=trim(seed_name(1))//'random.amn'
121    filew90_amn(1) =trim(seed_name(1))//'.amn'
122    filew90_mmn(1) =trim(seed_name(1))//'.mmn'
123    filew90_eig(1) =trim(seed_name(1))//'.eig'
124  elseif(nsppol==2) then
125    filew90_win(1) =trim(seed_name(1))//'_up.win'
126    filew90_win(2) =trim(seed_name(2))//'_down.win'
127 !  
128    filew90_wout(1)=trim(seed_name(1))//'_up.wout'
129    filew90_wout(2)=trim(seed_name(2))//'_down.wout'
130 !  
131    filew90_ramn(1)=trim(seed_name(1))//'random_up.amn'
132    filew90_ramn(2)=trim(seed_name(2))//'random_down.amn'
133 !  
134    filew90_amn(1)=trim(seed_name(1))//'_up.amn'
135    filew90_amn(2)=trim(seed_name(2))//'_down.amn'
136 !  
137    filew90_mmn(1)=trim(seed_name(1))//'_up.mmn'
138    filew90_mmn(2)=trim(seed_name(2))//'_down.mmn'
139 !  
140    filew90_eig(1)=trim(seed_name(1))//'_up.eig'
141    filew90_eig(2)=trim(seed_name(2))//'_down.eig'
142  end if
143 !change also seed_name for nsppol=2
144  if(nsppol==2) then
145    seed_name(1)=trim(seed_name(1))//'_up'
146    seed_name(2)=trim(seed_name(2))//'_down'
147  end if
148 !End file-name section
149 
150  write(message, '(a,a)' ) ch10,&
151 & '---------------------------------------------------------------'
152  call wrtout(ab_out,message,'COLL')
153  call wrtout(std_out,  message,'COLL')
154  write(message, '(5a)' ) ch10,&
155 & '  Calculation of overlap and call to wannier90 library ',ch10,&
156 & '  to obtain maximally localized wannier functions ',ch10
157 
158  call wrtout(std_out,  message,'COLL')
159  call wrtout(ab_out,message,'COLL')
160 
161  if(nsppol==1) then
162    write(message, '(23a)' ) &
163 &   '  - ',trim(filew90_win(1)),' is a mandatory secondary input',ch10,&
164 &   '  - ',trim(filew90_wout(1)),' is the output for the library',ch10,&
165 &   '  - ',trim(filew90_ramn(1)),' contains random projections',ch10,&
166 &   '  - ',trim(filew90_amn(1)),' contains projections',ch10,&
167 &   '  - ',trim(filew90_mmn(1)),' contains the overlap',ch10,&
168 &   '  - ',trim(filew90_eig(1)),' contains the eigenvalues'
169  elseif(nsppol==2) then
170    write(message, '(41a)' ) & 
171 &   '  - ',trim(filew90_win(1)),&
172 &   ' and ',trim(filew90_win(2)),ch10,'are mandatory secondary input',ch10,&
173 &   '  - ',trim(filew90_wout(1)),&
174 &   ' and ',trim(filew90_wout(2)),ch10,' are the output for the library',ch10,&
175 &   '  - ',trim(filew90_ramn(1)),&
176 &   ' and ',trim(filew90_ramn(2)),ch10,' contain random projections',ch10,&
177 &   '  - ',trim(filew90_amn(1)),&
178 &   ' and ',trim(filew90_amn(2)),ch10,' contain projections',ch10,&
179 &   '  - ',trim(filew90_mmn(1)),&
180 &   ' and ',trim(filew90_mmn(2)),ch10,' contain the overlap',ch10,&
181 &   '  - ',trim(filew90_eig(1)),&
182 &   ' and ',trim(filew90_eig(2)),ch10,' contain the eigenvalues'
183  end if
184  call wrtout(std_out,  message,'COLL')
185  call wrtout(ab_out,message,'COLL')
186 
187  write(message, '(a,a)' ) ch10,&
188 & '---------------------------------------------------------------'
189  call wrtout(ab_out,message,'COLL')
190  call wrtout(std_out,  message,'COLL')
191 
192 end subroutine mlwfovlp_seedname