mirror of https://gitlab.com/QEF/q-e.git
124 lines
5.4 KiB
Fortran
124 lines
5.4 KiB
Fortran
!
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! Copyright (C) 2007-2008 Quantum ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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! original version by I. Dabo and N. Marzari (MIT)
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!
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! contributions by E. Lamas and S. de Gironcoli (SISSA/DEMOCRITOS)
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!
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!--------------------------------------------------------------------
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SUBROUTINE write_ee_summary( )
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!--------------------------------------------------------------------
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!
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USE io_global, ONLY : stdout, &
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ionode
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USE ee_mod, ONLY : do_comp, &
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which_compensation, &
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n_self_interaction, poisson_maxiter, &
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poisson_thr, &
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n_charge_compensation, &
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mixing_charge_compensation, &
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mr1, &
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mr2, &
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mr3, &
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ecutcoarse, &
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ncompx, &
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ncompy, &
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ncompz, &
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rhocut, &
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rhocution, &
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comp_thr, &
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n_smoothing, &
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nlev, &
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do_mltgrid, &
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rhoionmax, &
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epsinfty, &
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tbeta, &
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epsthr, &
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smoothspr, &
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which_smoothing
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!
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IMPLICIT NONE
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!
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IF( ionode .AND. do_comp ) THEN
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!
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WRITE( UNIT = stdout, &
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FMT = '(/,5x, "Electrostatic Correction", &
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&/,5x, "========================")' )
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!
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WRITE( UNIT = stdout, FMT = 9026 ) comp_thr
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!
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WRITE( UNIT = stdout, FMT = 9005 ) n_charge_compensation, &
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TRIM(which_compensation), &
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mixing_charge_compensation
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!
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WRITE( stdout, * )
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!
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END IF
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!
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IF( ionode ) THEN
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!
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SELECT CASE( TRIM( which_compensation ) )
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!
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CASE( 'dcc' )
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!
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WRITE( UNIT = stdout, &
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FMT = '(/,5x, "Poisson Solver", &
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&/,5x, "==============")' )
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!
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IF( mr1 .NE. 0 .AND. mr2 .NE. 0 .AND. mr3 .NE. 0 ) THEN
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WRITE( UNIT = stdout, FMT = 9024 ) mr1, mr2, mr3
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ELSE
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WRITE( UNIT = stdout, FMT = 9025 ) ecutcoarse
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END IF
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!
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IF ( ionode .AND. do_mltgrid ) THEN
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!
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WRITE( UNIT = stdout, FMT = 9030 ) nlev
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!
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END IF
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!
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#ifdef SOLVATION
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CASE( 'solvation' )
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!
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WRITE( UNIT = stdout, &
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FMT = '(/" Solvation Model"/ " ===============")' )
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!
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WRITE( UNIT = stdout, FMT = 9028 ) epsinfty, rhocut, tbeta, &
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epsthr, smoothspr
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!
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WRITE( stdout, * )
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!
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WRITE( UNIT = stdout, &
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FMT= '(/" Poisson Solver"/ " ==============")' )
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#endif
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!
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END SELECT
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!
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WRITE( stdout, * )
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!
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END IF
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!
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9005 FORMAT( ' charge-compensation periodicity = ', I24,' ' &
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/' electrostatic correction = ', A24,' ' &
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/' charge-compensation mixing = ', F24.2,' ')
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9024 FORMAT( ' coarse Poisson-solver grid = ', 3I8,' ' )
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9025 FORMAT( ' coarse-grid energy cutoff (Ry) = ', F24.2,' ')
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9026 FORMAT( ' compensation onset threshold = ', E24.8,' ')
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9028 FORMAT( ' permittivity of the solvent = ', F24.2,' ' &
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/' solvation density threshold = ', E24.8,' ' &
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/' smoothness exponent (2 x beta) = ', F24.2,' ' &
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/' dielectric constant cutoff = ', E24.8,' ' &
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/' density smoothing spreads = ', 3F8.2,' ' &
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/' solvation potential = ', L24,' ')
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9030 FORMAT( ' number multigrid levels = ', I24,' ' )
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!--------------------------------------------------------------------
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END SUBROUTINE write_ee_summary
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!--------------------------------------------------------------------
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