mirror of
https://github.com/triqs/dft_tools
synced 2024-11-14 18:13:49 +01:00
93 lines
3.3 KiB
Fortran
93 lines
3.3 KiB
Fortran
|
|
c ******************************************************************************
|
|
c
|
|
c TRIQS: a Toolbox for Research in Interacting Quantum Systems
|
|
c
|
|
c Copyright (C) 2011 by L. Pourovskii, V. Vildosola, C. Martins, M. Aichhorn
|
|
c
|
|
c TRIQS is free software: you can redistribute it and/or modify it under the
|
|
c terms of the GNU General Public License as published by the Free Software
|
|
c Foundation, either version 3 of the License, or (at your option) any later
|
|
c version.
|
|
c
|
|
c TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
|
|
c WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
|
|
c FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
|
|
c details.
|
|
c
|
|
c You should have received a copy of the GNU General Public License along with
|
|
c TRIQS. If not, see <http://www.gnu.org/licenses/>.
|
|
c
|
|
c *****************************************************************************/
|
|
|
|
SUBROUTINE outbwin
|
|
C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
|
C %% %%
|
|
C %% This subroutine creates the output file case.oubwin %%
|
|
C %% which contains all the informations for the charge density %%
|
|
C %% self-consistency. %%
|
|
C %% %%
|
|
C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
|
|
|
C Definition of the variables :
|
|
C ----------------------------
|
|
USE almblm_data
|
|
USE common_data
|
|
USE file_names
|
|
USE prnt
|
|
IMPLICIT NONE
|
|
INTEGER :: is, ik, ou
|
|
C
|
|
WRITE(buf,'(a)')'Writing the file case.outbwin...'
|
|
CALL printout(0)
|
|
C
|
|
DO is=1,ns
|
|
C ====================================
|
|
C Definition of the file case.oubwin :
|
|
C ====================================
|
|
C If the computations is spin-polarized, the output file is divided
|
|
C in two files : case.oubwinup and case.oubwindn
|
|
IF(ifSP.AND.is==1) THEN
|
|
ou=oubwinup
|
|
ELSEIF(ifSP.AND.is==2) THEN
|
|
ou=oubwindn
|
|
ELSE
|
|
ou=oubwin
|
|
ENDIF
|
|
C =======================================
|
|
C General informations about the system :
|
|
C =======================================
|
|
C
|
|
C Number of k-points in the I-BZ
|
|
WRITE(ou,'(i6)') nk
|
|
C Definition of the Spin-orbit flag ifSO
|
|
IF(ifSO) THEN
|
|
WRITE(ou,'(i6)') 1
|
|
ELSE
|
|
WRITE(ou,'(i6)') 0
|
|
ENDIF
|
|
C ====================================================
|
|
C Description of the main properties of each k-point :
|
|
C ====================================================
|
|
DO ik=1,nk
|
|
C Description of the if-included flag
|
|
IF(kp(ik,is)%included) THEN
|
|
WRITE(ou,'(i6)') 1
|
|
ELSE
|
|
WRITE(ou,'(i6)') 0
|
|
ENDIF
|
|
IF(kp(ik,is)%included) THEN
|
|
C Range of bands included at each k-point
|
|
WRITE(ou,'(2(i6))') kp(ik,is)%nb_bot,kp(ik,is)%nb_top
|
|
C Weight associated to each k-point (for the simple point integration)
|
|
WRITE(ou,*) kp(ik,is)%weight
|
|
ENDIF
|
|
ENDDO ! End of the ik loop
|
|
ENDDO ! End of the is loop
|
|
C
|
|
RETURN
|
|
END
|
|
|
|
|
|
|