2003-01-20 05:58:50 +08:00
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!
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! Copyright (C) 2002 CP90 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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All namelists and cards moved to Modules/input_parameters.f90 .
From now on, all new input variables should be added
to this module, and then copied to the code internal
variables in the input.f90 subroutine
The namelists and cards parsers are in :
Modules/read_namelists.f90 and Modules/read_cards.f90
files input_parameters.f90 read_namelists.f90 read_cards.f90
are shared by all codes, while each code has its own version
of input.f90 ( used to copy input values into internals variables ).
EXAMPLE:
suppose you need to add a new input variable called "pippo"
to the namelist control, then:
1) add pippo to the input_parameters.f90 file containing the
namelist control
INTEGER :: pippo = 0
NAMELIST / control / ....., pippo
remember: always set an initialization value!
2) add pippo to the control_default subroutine
( cantained in module read_namelists.f90 )
subroutine control_default( prog )
...
IF( prog == 'PW' ) pippo = 10
...
end subroutine
this routine set the default value for pippo,
that could vary with the code
3) add pippo to the control_bcast subroutine
( cantained in module read_namelists.f90 )
subroutine control_bcast( )
...
call mp_bcast( pippo )
...
end subroutine
4) add pippo to the control_checkin subroutine
( cantained in module read_namelists.f90 )
subroutine control_checking( prog )
...
IF( pippo < 0 ) &
CALL error(' control_checkin ',' variable pippo less than 0 ', 1 )
...
end subroutine
5) Copy the value of pippo in the code internal variables
( file input.f90 )
subroutine iosys()
use input_parameters, only: ...., pippo
use pwcom, only: ....., myvar
...
call read_namelists( 'PW' )
...
myvar = pippo
...
end subroutine
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@282 c92efa57-630b-4861-b058-cf58834340f0
2003-07-31 21:24:20 +08:00
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MODULE input_cp
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2003-01-20 05:58:50 +08:00
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All namelists and cards moved to Modules/input_parameters.f90 .
From now on, all new input variables should be added
to this module, and then copied to the code internal
variables in the input.f90 subroutine
The namelists and cards parsers are in :
Modules/read_namelists.f90 and Modules/read_cards.f90
files input_parameters.f90 read_namelists.f90 read_cards.f90
are shared by all codes, while each code has its own version
of input.f90 ( used to copy input values into internals variables ).
EXAMPLE:
suppose you need to add a new input variable called "pippo"
to the namelist control, then:
1) add pippo to the input_parameters.f90 file containing the
namelist control
INTEGER :: pippo = 0
NAMELIST / control / ....., pippo
remember: always set an initialization value!
2) add pippo to the control_default subroutine
( cantained in module read_namelists.f90 )
subroutine control_default( prog )
...
IF( prog == 'PW' ) pippo = 10
...
end subroutine
this routine set the default value for pippo,
that could vary with the code
3) add pippo to the control_bcast subroutine
( cantained in module read_namelists.f90 )
subroutine control_bcast( )
...
call mp_bcast( pippo )
...
end subroutine
4) add pippo to the control_checkin subroutine
( cantained in module read_namelists.f90 )
subroutine control_checking( prog )
...
IF( pippo < 0 ) &
CALL error(' control_checkin ',' variable pippo less than 0 ', 1 )
...
end subroutine
5) Copy the value of pippo in the code internal variables
( file input.f90 )
subroutine iosys()
use input_parameters, only: ...., pippo
use pwcom, only: ....., myvar
...
call read_namelists( 'PW' )
...
myvar = pippo
...
end subroutine
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@282 c92efa57-630b-4861-b058-cf58834340f0
2003-07-31 21:24:20 +08:00
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IMPLICIT NONE
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SAVE
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2003-01-20 05:58:50 +08:00
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All namelists and cards moved to Modules/input_parameters.f90 .
From now on, all new input variables should be added
to this module, and then copied to the code internal
variables in the input.f90 subroutine
The namelists and cards parsers are in :
Modules/read_namelists.f90 and Modules/read_cards.f90
files input_parameters.f90 read_namelists.f90 read_cards.f90
are shared by all codes, while each code has its own version
of input.f90 ( used to copy input values into internals variables ).
EXAMPLE:
suppose you need to add a new input variable called "pippo"
to the namelist control, then:
1) add pippo to the input_parameters.f90 file containing the
namelist control
INTEGER :: pippo = 0
NAMELIST / control / ....., pippo
remember: always set an initialization value!
2) add pippo to the control_default subroutine
( cantained in module read_namelists.f90 )
subroutine control_default( prog )
...
IF( prog == 'PW' ) pippo = 10
...
end subroutine
this routine set the default value for pippo,
that could vary with the code
3) add pippo to the control_bcast subroutine
( cantained in module read_namelists.f90 )
subroutine control_bcast( )
...
call mp_bcast( pippo )
...
end subroutine
4) add pippo to the control_checkin subroutine
( cantained in module read_namelists.f90 )
subroutine control_checking( prog )
...
IF( pippo < 0 ) &
CALL error(' control_checkin ',' variable pippo less than 0 ', 1 )
...
end subroutine
5) Copy the value of pippo in the code internal variables
( file input.f90 )
subroutine iosys()
use input_parameters, only: ...., pippo
use pwcom, only: ....., myvar
...
call read_namelists( 'PW' )
...
myvar = pippo
...
end subroutine
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@282 c92efa57-630b-4861-b058-cf58834340f0
2003-07-31 21:24:20 +08:00
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PRIVATE
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2003-01-20 05:58:50 +08:00
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2003-08-25 06:25:53 +08:00
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PUBLIC :: iosys
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2004-02-17 17:53:14 +08:00
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PUBLIC :: iosys_pseudo
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2004-02-15 18:29:15 +08:00
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PUBLIC :: read_input_file
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2003-01-20 05:58:50 +08:00
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All namelists and cards moved to Modules/input_parameters.f90 .
From now on, all new input variables should be added
to this module, and then copied to the code internal
variables in the input.f90 subroutine
The namelists and cards parsers are in :
Modules/read_namelists.f90 and Modules/read_cards.f90
files input_parameters.f90 read_namelists.f90 read_cards.f90
are shared by all codes, while each code has its own version
of input.f90 ( used to copy input values into internals variables ).
EXAMPLE:
suppose you need to add a new input variable called "pippo"
to the namelist control, then:
1) add pippo to the input_parameters.f90 file containing the
namelist control
INTEGER :: pippo = 0
NAMELIST / control / ....., pippo
remember: always set an initialization value!
2) add pippo to the control_default subroutine
( cantained in module read_namelists.f90 )
subroutine control_default( prog )
...
IF( prog == 'PW' ) pippo = 10
...
end subroutine
this routine set the default value for pippo,
that could vary with the code
3) add pippo to the control_bcast subroutine
( cantained in module read_namelists.f90 )
subroutine control_bcast( )
...
call mp_bcast( pippo )
...
end subroutine
4) add pippo to the control_checkin subroutine
( cantained in module read_namelists.f90 )
subroutine control_checking( prog )
...
IF( pippo < 0 ) &
CALL error(' control_checkin ',' variable pippo less than 0 ', 1 )
...
end subroutine
5) Copy the value of pippo in the code internal variables
( file input.f90 )
subroutine iosys()
use input_parameters, only: ...., pippo
use pwcom, only: ....., myvar
...
call read_namelists( 'PW' )
...
myvar = pippo
...
end subroutine
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@282 c92efa57-630b-4861-b058-cf58834340f0
2003-07-31 21:24:20 +08:00
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CONTAINS
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2003-01-20 05:58:50 +08:00
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2004-02-15 18:29:15 +08:00
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! subroutines
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! ----------------------------------------------
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! ----------------------------------------------
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2004-07-06 23:21:25 +08:00
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SUBROUTINE read_input_file( lneb, lsmd, lwf )
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2004-02-15 18:29:15 +08:00
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USE read_namelists_module, ONLY: read_namelists
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USE read_cards_module, ONLY: read_cards
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USE input_parameters, ONLY: calculation
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IMPLICIT NONE
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2004-07-06 23:21:25 +08:00
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LOGICAL, INTENT(OUT) :: lneb, lsmd, lwf
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2004-02-15 18:29:15 +08:00
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! . Read NAMELISTS ..................................................!
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CALL read_namelists( 'CP' )
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! . Read CARDS ......................................................!
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CALL read_cards( 'CP' )
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lneb = ( TRIM( calculation ) == 'neb' )
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2004-06-30 02:12:51 +08:00
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lsmd = ( TRIM( calculation ) == 'smd' )
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2004-07-06 23:21:25 +08:00
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lwf = ( TRIM( calculation ) == 'cp-wf' )
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2004-02-15 18:29:15 +08:00
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RETURN
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END SUBROUTINE
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2004-06-01 01:52:55 +08:00
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subroutine iosys_pseudo( psfile_ , pseudo_dir_ , nsp_ )
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use input_parameters, only: atom_pfile, pseudo_dir, ntyp
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2004-02-17 17:53:14 +08:00
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use parameters, only: nsx
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implicit none
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2004-10-26 17:32:48 +08:00
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character(len=256) :: psfile_ ( nsx ) , pseudo_dir_
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2004-06-01 01:52:55 +08:00
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integer :: nsp_
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2004-02-17 17:53:14 +08:00
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nsp_ = ntyp
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psfile_= ' '
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psfile_ ( 1:nsp_ ) = atom_pfile( 1:nsp_ )
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pseudo_dir_ = pseudo_dir
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2004-02-19 01:00:32 +08:00
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!
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! read in pseudopotentials and wavefunctions files
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!
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call readpp()
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2004-02-17 17:53:14 +08:00
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return
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end subroutine
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2004-06-30 02:12:51 +08:00
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!-----------------------------------------------------------------------
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2004-11-02 00:43:29 +08:00
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subroutine iosys( )
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! this subroutine copies variables from input module to other modules
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! -------------------------------------------------------------------
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2004-06-30 02:12:51 +08:00
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use input_parameters, only: &
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nr1, nr2, nr3, greash, press, nr2s, nr3s, nr1s, tolp, temph, grease, &
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2004-09-13 16:49:06 +08:00
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tempw, fnoseh, amprp, greasp, tranp, atomic_positions, nelec, &
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2004-11-02 00:43:29 +08:00
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if_pos, rd_ht, trd_ht, a, b, c, cosab, cosac, cosbc, cell_symmetry, nelup, &
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neldw, occupations, f_inp, pos, nr3b, pseudo_dir, &
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2004-08-27 18:20:42 +08:00
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nr1b, nr2b, sp_pos, atom_mass, atom_pfile, iprint, isave, orthogonalization, &
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2004-06-30 02:12:51 +08:00
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electron_velocities, startingwfc, ndr, ndw, ion_dynamics, ion_damping, &
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cell_velocities, electron_dynamics, electron_damping, ion_velocities, &
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celldm, nbnd, nspin, calculation, ntyp, ibrav, restart_mode, ion_positions, &
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nstep, ecutwfc, ecutrho, ampre, ortho_eps, ortho_max, wmass, qcutz, q2sigma, &
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ecfixed, ekincw, fnosep, nat, tstress, disk_io, fnosee, ion_temperature, &
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cell_temperature, cell_dofree, cell_dynamics, cell_damping, electron_temperature, &
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2004-09-23 22:11:33 +08:00
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dt, emass, emass_cutoff, ion_radius, verbosity, tprnfor, &
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2004-06-30 02:12:51 +08:00
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ekin_conv_thr, etot_conv_thr, max_seconds, na_inp, rd_pos, atom_label, rd_vel, &
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2004-06-30 16:49:41 +08:00
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smd_polm, smd_kwnp, smd_linr, smd_stcd, smd_stcd1, smd_stcd2, smd_stcd3, smd_codf, &
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2004-06-30 02:12:51 +08:00
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smd_forf, smd_smwf, smd_lmfreq, smd_tol, smd_maxlm, smd_smcp, smd_smopt, smd_smlm, &
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2004-11-15 20:13:22 +08:00
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num_of_images, smd_ene_ini, smd_ene_fin, title
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2004-06-30 02:12:51 +08:00
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2004-11-02 00:43:29 +08:00
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use constants, only: pi, scmass, factem, eps8, uma_au, terahertz
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2004-11-15 20:13:22 +08:00
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use parameters, only: natx
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2004-11-02 00:43:29 +08:00
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2004-06-30 02:12:51 +08:00
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use io_global, only: ionode, stdout
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2004-11-02 00:43:29 +08:00
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USE control_flags, ONLY: tconvthrs, lneb, lsmd
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2004-06-30 02:12:51 +08:00
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use control_flags, only: taurdr, tprnfor_ => tprnfor
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2004-11-02 00:43:29 +08:00
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use control_flags, only: tzerop, tzeroe, tzeroc, nbeg
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use control_flags, only: &
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ndr_ => ndr, &
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ndw_ => ndw, &
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nomore_ => nomore, &
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iprint_ => iprint, &
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iprsta_ => iprsta, &
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isave_ => isave, &
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tortho_ => tortho, &
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ortho_eps_ => ortho_eps, &
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ortho_max_ => ortho_max, &
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trane_ => trane, &
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ampre_ => ampre, &
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tranp_ => tranp, &
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amprp_ => amprp, &
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tfor_ => tfor, &
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tsdp_ => tsdp, &
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tcp_ => tcp, &
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tcap_ => tcap, &
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tolp_ => tolp, &
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trhor_ => trhor, &
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trhow_ => trhow, &
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tvlocw_ => tvlocw, &
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tnosep_ => tnosep, &
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tnosee_ => tnosee, &
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tnoseh_ => tnoseh, &
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tpre_ => tpre, &
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thdyn_ => thdyn, &
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tsde_ => tsde
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2004-06-30 02:12:51 +08:00
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use mp, only: mp_bcast
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2004-11-02 00:43:29 +08:00
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!
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2004-06-30 02:12:51 +08:00
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USE check_stop, ONLY: check_stop_init
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2004-11-02 00:43:29 +08:00
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!
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USE ions_base, ONLY: ions_base_init, tau_srt, ind_srt, &
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rcmax_ => rcmax, &
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fricp_ => fricp, &
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greasp_ => greasp
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USE ions_positions, ONLY: &
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tau0_ => tau0
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!
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USE cell_base, ONLY: cell_base_init, a1, a2, a3, &
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press_ => press, &
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frich_ => frich, &
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greash_ => greash, &
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wmass_ => wmass, &
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thdiag_ => thdiag, &
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iforceh_ => iforceh
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USE cell_nose, ONLY: &
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qnh_ => qnh, &
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temph_ => temph
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2004-10-14 16:38:05 +08:00
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use gvecw, only: agg => ecutz, sgg => ecsig, e0gg => ecfix
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2004-11-02 00:43:29 +08:00
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USE time_step, ONLY: set_time_step, &
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delt_ => delt
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USE cp_electronic_mass, only: &
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emass_ => emass, &
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emaec_ => emass_cutoff
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USE wave_base, ONLY: &
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frice_ => frice, &
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grease_ => grease
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USE ions_nose, ONLY: &
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qnp_ => qnp, &
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tempw_ => tempw
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USE electrons_base, ONLY: &
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nupdwn_ => nupdwn, &
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iupdwn_ => iupdwn, &
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nel_ => nel, &
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n_ => nbnd, &
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nx_ => nbndx, &
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f_ => f, &
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ispin_ => fspin, &
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nspin_ => nspin
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USE electrons_nose, ONLY: &
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qne_ => qne, &
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ekincw_ => ekincw
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USE grid_dimensions, ONLY: &
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nr1_ => nr1, &
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nr2_ => nr2, &
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nr3_ => nr3
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USE smallbox_grid_dimensions, ONLY: &
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nr1b_ => nr1b, &
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nr2b_ => nr2b, &
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nr3b_ => nr3b
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USE smooth_grid_dimensions, ONLY: &
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nr1s_ => nr1s, &
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|
|
|
nr2s_ => nr2s, &
|
|
|
|
|
nr3s_ => nr3s
|
|
|
|
|
USE io_files, ONLY: &
|
|
|
|
|
psfile_ => psfile, &
|
|
|
|
|
pseudo_dir_ => pseudo_dir
|
|
|
|
|
USE path_variables, ONLY: &
|
|
|
|
|
sm_p_ => smd_p, &
|
|
|
|
|
smcp_ => smd_cp, &
|
|
|
|
|
smlm_ => smd_lm, &
|
|
|
|
|
smopt_ => smd_opt, &
|
|
|
|
|
linr_ => smd_linr, &
|
|
|
|
|
polm_ => smd_polm, &
|
|
|
|
|
kwnp_ => smd_kwnp, &
|
|
|
|
|
codfreq_ => smd_codfreq, &
|
|
|
|
|
forfreq_ => smd_forfreq, &
|
|
|
|
|
smwfreq_ => smd_wfreq, &
|
|
|
|
|
tol_ => smd_tol, &
|
|
|
|
|
lmfreq_ => smd_lmfreq, &
|
|
|
|
|
maxlm_ => smd_maxlm, &
|
|
|
|
|
ene_ini_ => smd_ene_ini, &
|
|
|
|
|
ene_fin_ => smd_ene_fin
|
2004-11-15 20:13:22 +08:00
|
|
|
USE printout_base, ONLY: &
|
|
|
|
|
title_ => title
|
2004-11-02 00:43:29 +08:00
|
|
|
|
2004-06-30 02:12:51 +08:00
|
|
|
!
|
|
|
|
|
implicit none
|
|
|
|
|
!
|
|
|
|
|
!
|
|
|
|
|
! local variables
|
|
|
|
|
!
|
|
|
|
|
|
2004-11-15 20:13:22 +08:00
|
|
|
real(kind=8) :: ocp, fsum
|
2004-11-02 00:43:29 +08:00
|
|
|
integer :: i, ia, is, iss, in, isa
|
|
|
|
|
real(kind=8) :: alat_
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
!
|
|
|
|
|
! Subroutine body
|
|
|
|
|
!
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-11-15 20:13:22 +08:00
|
|
|
title_ = title ! simulation title
|
|
|
|
|
|
2004-06-30 02:12:51 +08:00
|
|
|
IF( TRIM( calculation ) == 'nscf' ) trhor_ = .true.
|
|
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
!
|
|
|
|
|
! translate from input to internals of SMCP,
|
|
|
|
|
!
|
2004-06-30 02:12:51 +08:00
|
|
|
! ... SM_P
|
2004-11-02 00:43:29 +08:00
|
|
|
!
|
|
|
|
|
sm_p_ = num_of_images -1
|
|
|
|
|
!
|
2004-06-30 02:12:51 +08:00
|
|
|
! ... what to do
|
2004-11-02 00:43:29 +08:00
|
|
|
!
|
2004-06-30 02:12:51 +08:00
|
|
|
smcp_ = smd_smcp
|
|
|
|
|
smopt_ = smd_smopt
|
|
|
|
|
smlm_ = smd_smlm
|
2004-11-02 00:43:29 +08:00
|
|
|
!
|
2004-06-30 02:12:51 +08:00
|
|
|
! ... initial path info
|
2004-11-02 00:43:29 +08:00
|
|
|
!
|
2004-06-30 02:12:51 +08:00
|
|
|
linr_ = smd_linr
|
|
|
|
|
polm_ = smd_polm
|
|
|
|
|
kwnp_ = smd_kwnp
|
2004-11-02 00:43:29 +08:00
|
|
|
!
|
2004-06-30 02:12:51 +08:00
|
|
|
! ... Frequencey of wiriting
|
2004-11-02 00:43:29 +08:00
|
|
|
!
|
2004-06-30 02:12:51 +08:00
|
|
|
codfreq_ = smd_codf
|
|
|
|
|
forfreq_ = smd_forf
|
|
|
|
|
smwfreq_ = smd_smwf
|
2004-11-02 00:43:29 +08:00
|
|
|
!
|
2004-06-30 02:12:51 +08:00
|
|
|
! ... Lagrange multiplier info.
|
2004-11-02 00:43:29 +08:00
|
|
|
!
|
2004-06-30 02:12:51 +08:00
|
|
|
lmfreq_ = smd_lmfreq
|
|
|
|
|
tol_ = smd_tol
|
|
|
|
|
maxlm_ = smd_maxlm
|
2004-11-02 00:43:29 +08:00
|
|
|
!
|
2004-06-30 02:12:51 +08:00
|
|
|
! ... if smlm
|
2004-11-02 00:43:29 +08:00
|
|
|
!
|
2004-06-30 02:12:51 +08:00
|
|
|
IF(smd_smlm) THEN
|
2004-11-15 20:13:22 +08:00
|
|
|
IF(smd_ene_ini >= 0.d0 .OR. smd_ene_fin >= 0.d0) &
|
|
|
|
|
& CALL errore(' start : ',' Check : ene_ini & ene_fin ', 1 )
|
2004-06-30 02:12:51 +08:00
|
|
|
ENDIF
|
2004-11-02 00:43:29 +08:00
|
|
|
!
|
|
|
|
|
ene_ini_ = smd_ene_ini
|
|
|
|
|
ene_fin_ = smd_ene_fin
|
2004-06-30 02:12:51 +08:00
|
|
|
|
|
|
|
|
!
|
|
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
! ... Set cell base module
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-07-23 20:29:51 +08:00
|
|
|
if( .not. lneb ) then
|
2004-11-02 00:43:29 +08:00
|
|
|
CALL cell_base_init( ibrav , celldm , trd_ht, cell_symmetry, rd_ht, &
|
|
|
|
|
a, b, c, cosab, cosac, cosbc , alat_ )
|
2004-07-23 20:29:51 +08:00
|
|
|
end if
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
! ... Set ions base module
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
if( .not. lneb ) then
|
|
|
|
|
CALL ions_base_init( ntyp , nat , na_inp , sp_pos , rd_pos , rd_vel, atom_mass, &
|
|
|
|
|
atom_label, if_pos, atomic_positions , alat_ , a1, a2, a3 )
|
|
|
|
|
end if
|
2004-06-30 02:12:51 +08:00
|
|
|
|
|
|
|
|
! ... Set Values for bands and spin
|
|
|
|
|
|
|
|
|
|
n_ = nbnd * nspin
|
|
|
|
|
nspin_ = nspin
|
|
|
|
|
|
|
|
|
|
! ... Set Values for the cutoff
|
|
|
|
|
|
2004-10-14 16:38:05 +08:00
|
|
|
CALL ecutoffs_setup( ecutwfc, ecutrho, ecfixed, qcutz, q2sigma )
|
2004-06-30 02:12:51 +08:00
|
|
|
|
|
|
|
|
ampre_ = ampre
|
|
|
|
|
SELECT CASE ( restart_mode )
|
|
|
|
|
CASE ('from_scratch')
|
2004-11-02 00:43:29 +08:00
|
|
|
nbeg = -2
|
2004-06-30 02:12:51 +08:00
|
|
|
nomore_ = nstep
|
|
|
|
|
trane_ = ( startingwfc == 'random' )
|
|
|
|
|
if ( ampre_ == 0.d0 ) ampre_ = 0.02
|
|
|
|
|
CASE ('reset_counters')
|
2004-11-02 00:43:29 +08:00
|
|
|
nbeg = 0
|
2004-06-30 02:12:51 +08:00
|
|
|
nomore_ = nstep
|
|
|
|
|
CASE ('restart')
|
2004-11-02 00:43:29 +08:00
|
|
|
nbeg = 1
|
2004-06-30 02:12:51 +08:00
|
|
|
nomore_ = nstep
|
|
|
|
|
if ( ion_positions == 'from_input' ) then
|
|
|
|
|
taurdr = .TRUE.
|
2004-11-02 00:43:29 +08:00
|
|
|
nbeg = -1
|
2004-06-30 02:12:51 +08:00
|
|
|
end if
|
|
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' iosys ',' unknown restart_mode '//trim(restart_mode), 1 )
|
|
|
|
|
END SELECT
|
|
|
|
|
|
|
|
|
|
|
2004-11-15 20:13:22 +08:00
|
|
|
ndr_ = ndr
|
|
|
|
|
ndw_ = ndw
|
2004-06-30 02:12:51 +08:00
|
|
|
iprint_ = iprint
|
|
|
|
|
|
|
|
|
|
IF( .NOT. lneb ) THEN
|
|
|
|
|
CALL check_stop_init( max_seconds )
|
|
|
|
|
END IF
|
|
|
|
|
|
|
|
|
|
! ... TORTHO
|
|
|
|
|
|
|
|
|
|
SELECT CASE ( orthogonalization )
|
|
|
|
|
CASE ('Gram-Schmidt')
|
|
|
|
|
tortho_ = .FALSE.
|
|
|
|
|
CASE ('ortho')
|
|
|
|
|
tortho_ = .TRUE.
|
|
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' iosys ',' unknown orthogonalization '//&
|
|
|
|
|
trim(orthogonalization), 1 )
|
|
|
|
|
END SELECT
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SELECT CASE ( electron_velocities )
|
|
|
|
|
CASE ('default')
|
|
|
|
|
continue
|
|
|
|
|
CASE ('zero')
|
|
|
|
|
print '("Warning: electron_velocities keyword has no effect")'
|
|
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' iosys ',' electron_velocities='// &
|
|
|
|
|
trim(electron_velocities)//' not implemented', 1 )
|
|
|
|
|
END SELECT
|
|
|
|
|
|
|
|
|
|
! ... TSDE
|
|
|
|
|
|
|
|
|
|
SELECT CASE ( electron_dynamics )
|
|
|
|
|
CASE ('sd')
|
|
|
|
|
tsde_ = .TRUE.
|
|
|
|
|
frice_ = 0.d0
|
|
|
|
|
CASE ('verlet')
|
|
|
|
|
tsde_ = .FALSE.
|
|
|
|
|
frice_ = 0.d0
|
|
|
|
|
CASE ('damp')
|
|
|
|
|
tsde_ = .FALSE.
|
|
|
|
|
frice_ = electron_damping
|
|
|
|
|
CASE ('none')
|
|
|
|
|
tsde_ = .FALSE.
|
|
|
|
|
frice_ = 0.d0
|
|
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' iosys ',' unknown electron_dynamics '//&
|
|
|
|
|
trim(electron_dynamics),1)
|
|
|
|
|
END SELECT
|
|
|
|
|
|
2004-09-13 16:49:06 +08:00
|
|
|
SELECT CASE ( electron_velocities )
|
|
|
|
|
CASE ('zero')
|
|
|
|
|
tzeroe = .TRUE.
|
|
|
|
|
CASE ('default')
|
|
|
|
|
tzeroe = .FALSE.
|
|
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' iosys ',' unknown electron_velocities '//&
|
|
|
|
|
trim(electron_dynamics),1)
|
|
|
|
|
END SELECT
|
|
|
|
|
|
|
|
|
|
|
2004-06-30 02:12:51 +08:00
|
|
|
! Ion velocities
|
|
|
|
|
|
|
|
|
|
SELECT CASE ( ion_velocities )
|
|
|
|
|
CASE ('default')
|
|
|
|
|
tcap_ = .false.
|
|
|
|
|
CASE ('random')
|
|
|
|
|
tcap_ = .true.
|
|
|
|
|
CASE ('zero')
|
2004-09-13 16:49:06 +08:00
|
|
|
tzerop = .TRUE.
|
2004-06-30 02:12:51 +08:00
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' iosys ',' unknown ion_velocities '//trim(ion_velocities),1)
|
|
|
|
|
END SELECT
|
|
|
|
|
|
|
|
|
|
! ... TFOR TSDP
|
|
|
|
|
|
|
|
|
|
SELECT CASE ( ion_dynamics )
|
|
|
|
|
CASE ('sd')
|
|
|
|
|
tsdp_ = .TRUE.
|
|
|
|
|
tfor_ = .TRUE.
|
|
|
|
|
fricp_= 0.d0
|
|
|
|
|
CASE ('verlet')
|
|
|
|
|
tsdp_ = .FALSE.
|
|
|
|
|
tfor_ = .TRUE.
|
|
|
|
|
fricp_= 0.d0
|
|
|
|
|
CASE ('damp')
|
|
|
|
|
tsdp_ = .FALSE.
|
|
|
|
|
tfor_ = .TRUE.
|
|
|
|
|
fricp_= ion_damping
|
|
|
|
|
CASE ('none')
|
|
|
|
|
tsdp_ = .FALSE.
|
|
|
|
|
tfor_ = .FALSE.
|
|
|
|
|
fricp_= 0.d0
|
|
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' iosys ',' unknown ion_dynamics '//trim(ion_dynamics), 1 )
|
|
|
|
|
END SELECT
|
|
|
|
|
|
|
|
|
|
!
|
|
|
|
|
|
|
|
|
|
SELECT CASE ( cell_velocities )
|
|
|
|
|
CASE ('default')
|
2004-09-13 16:49:06 +08:00
|
|
|
tzeroc = .FALSE.
|
2004-06-30 02:12:51 +08:00
|
|
|
CASE ('zero')
|
2004-09-13 16:49:06 +08:00
|
|
|
tzeroc = .TRUE.
|
2004-06-30 02:12:51 +08:00
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' iosys ',' unknown cell_velocities '//trim(cell_velocities),1)
|
|
|
|
|
END SELECT
|
|
|
|
|
|
|
|
|
|
!
|
|
|
|
|
|
|
|
|
|
! For SMD
|
|
|
|
|
|
2004-07-23 20:29:51 +08:00
|
|
|
IF( lsmd ) THEN
|
|
|
|
|
|
|
|
|
|
SELECT CASE ( cell_dynamics )
|
|
|
|
|
CASE ('none')
|
|
|
|
|
tpre_ = .FALSE.
|
|
|
|
|
thdyn_= .FALSE.
|
|
|
|
|
frich_= 0.d0
|
|
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' smiosys ',' cell_dynamics not implemented : '//trim(cell_dynamics), 1 )
|
|
|
|
|
END SELECT
|
|
|
|
|
|
|
|
|
|
ELSE
|
|
|
|
|
|
|
|
|
|
SELECT CASE ( cell_dynamics )
|
|
|
|
|
CASE ('sd')
|
|
|
|
|
tpre_ = .TRUE.
|
|
|
|
|
thdyn_= .TRUE.
|
|
|
|
|
frich_= 0.d0
|
|
|
|
|
CASE ('pr')
|
|
|
|
|
tpre_ = .TRUE.
|
|
|
|
|
thdyn_= .TRUE.
|
|
|
|
|
frich_= 0.d0
|
|
|
|
|
CASE ('damp-pr')
|
|
|
|
|
tpre_ = .TRUE.
|
|
|
|
|
thdyn_= .TRUE.
|
|
|
|
|
frich_ = cell_damping
|
|
|
|
|
CASE ('none')
|
|
|
|
|
tpre_ = .FALSE.
|
|
|
|
|
thdyn_= .FALSE.
|
|
|
|
|
frich_= 0.d0
|
|
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' iosys ',' unknown cell_dynamics '//trim(cell_dynamics), 1 )
|
|
|
|
|
END SELECT
|
|
|
|
|
|
|
|
|
|
END IF
|
2004-06-30 02:12:51 +08:00
|
|
|
|
|
|
|
|
!
|
|
|
|
|
|
|
|
|
|
SELECT CASE ( electron_temperature )
|
|
|
|
|
! temperature control of electrons via Nose' thermostat
|
|
|
|
|
! EKINW (REAL(DBL)) average kinetic energy (in atomic units)
|
|
|
|
|
! FNOSEE (REAL(DBL)) frequency (in terahertz)
|
|
|
|
|
CASE ('nose')
|
|
|
|
|
tnosee_ = .TRUE.
|
|
|
|
|
CASE ('not_controlled')
|
|
|
|
|
tnosee_ = .FALSE.
|
|
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' iosys ',' unknown electron_temperature '//&
|
|
|
|
|
trim(electron_temperature), 1 )
|
|
|
|
|
END SELECT
|
|
|
|
|
|
|
|
|
|
!
|
|
|
|
|
|
|
|
|
|
SELECT CASE ( ion_temperature )
|
|
|
|
|
! temperature control of ions via Nose' thermostat
|
|
|
|
|
! TEMPW (REAL(DBL)) frequency (in which units?)
|
|
|
|
|
! FNOSEP (REAL(DBL)) temperature (in which units?)
|
|
|
|
|
CASE ('nose')
|
|
|
|
|
tnosep_ = .TRUE.
|
|
|
|
|
tcp_ = .false.
|
|
|
|
|
CASE ('not_controlled')
|
|
|
|
|
tnosep_ = .FALSE.
|
|
|
|
|
tcp_ = .false.
|
|
|
|
|
CASE ('rescaling' )
|
|
|
|
|
tnosep_ = .FALSE.
|
|
|
|
|
tcp_ = .true.
|
|
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' iosys ',' unknown ion_temperature '//&
|
|
|
|
|
trim(ion_temperature), 1 )
|
|
|
|
|
END SELECT
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SELECT CASE ( cell_temperature )
|
|
|
|
|
! cell temperature control of ions via Nose' thermostat
|
|
|
|
|
! FNOSEH (REAL(DBL)) frequency (in which units?)
|
|
|
|
|
! TEMPH (REAL(DBL)) temperature (in which units?)
|
|
|
|
|
CASE ('nose')
|
|
|
|
|
tnoseh_ = .TRUE.
|
|
|
|
|
CASE ('not_controlled')
|
|
|
|
|
tnoseh_ = .FALSE.
|
|
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' iosys ',' unknown cell_temperature '//&
|
|
|
|
|
trim(cell_temperature), 1 )
|
|
|
|
|
END SELECT
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SELECT CASE ( cell_dofree )
|
|
|
|
|
CASE ('all')
|
|
|
|
|
thdiag_ =.false.
|
|
|
|
|
CASE ('xyz')
|
|
|
|
|
thdiag_ =.true.
|
|
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' iosys ',' unknown cell_dofree '//trim(cell_dofree), 1 )
|
|
|
|
|
END SELECT
|
2004-08-27 18:20:42 +08:00
|
|
|
if(thdyn_) then
|
|
|
|
|
if(thdiag_) then
|
|
|
|
|
iforceh_=0
|
|
|
|
|
do i=1,3
|
|
|
|
|
iforceh_(i,i)=1
|
|
|
|
|
enddo
|
|
|
|
|
else
|
|
|
|
|
iforceh_=1
|
|
|
|
|
endif
|
|
|
|
|
endif
|
|
|
|
|
|
2004-06-30 02:12:51 +08:00
|
|
|
|
|
|
|
|
|
|
|
|
|
! ... radii, masses
|
|
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
DO is = 1, ntyp
|
2004-06-30 02:12:51 +08:00
|
|
|
rcmax_ (is) = ion_radius(is)
|
|
|
|
|
IF( ion_radius(is) <= 0.d0 ) THEN
|
|
|
|
|
CALL errore(' iosys ',' invalid ion_radius ', is)
|
|
|
|
|
END IF
|
|
|
|
|
END DO
|
|
|
|
|
|
|
|
|
|
!
|
|
|
|
|
! compatibility between FPMD and CP90
|
|
|
|
|
!
|
|
|
|
|
|
2004-09-13 16:49:06 +08:00
|
|
|
|
2004-06-30 02:12:51 +08:00
|
|
|
tconvthrs%active = .FALSE.
|
|
|
|
|
IF( ion_dynamics == 'none' .AND. cell_dynamics == 'none' ) THEN
|
|
|
|
|
tconvthrs%ekin = ekin_conv_thr
|
|
|
|
|
tconvthrs%derho = etot_conv_thr
|
|
|
|
|
tconvthrs%force = 10d+10
|
|
|
|
|
tconvthrs%active = .TRUE.
|
|
|
|
|
tconvthrs%nstep = 1
|
|
|
|
|
END IF
|
|
|
|
|
|
2004-08-27 18:20:42 +08:00
|
|
|
isave_ = isave
|
2004-06-30 02:12:51 +08:00
|
|
|
tprnfor_ = tprnfor
|
|
|
|
|
if ( trim( verbosity ) == 'high' ) then
|
|
|
|
|
iprsta_ = 3
|
|
|
|
|
else
|
|
|
|
|
iprsta_ = 1
|
|
|
|
|
end if
|
2004-11-02 00:43:29 +08:00
|
|
|
CALL set_time_step( dt )
|
2004-06-30 02:12:51 +08:00
|
|
|
emass_ = emass
|
2004-11-02 00:43:29 +08:00
|
|
|
emaec_ = emass_cutoff
|
|
|
|
|
ortho_eps_ = ortho_eps
|
|
|
|
|
ortho_max_ = ortho_max
|
2004-08-27 18:20:42 +08:00
|
|
|
|
|
|
|
|
|
2004-06-30 02:12:51 +08:00
|
|
|
if ( tstress ) tpre_ = .true.
|
|
|
|
|
trhow_ = ( trim( disk_io ) == 'high' )
|
|
|
|
|
tvlocw_ = .false. ! temporaneo
|
|
|
|
|
!
|
|
|
|
|
qne_ = 0.0d0
|
|
|
|
|
qnp_ = 0.0d0
|
|
|
|
|
qnh_ = 0.0d0
|
|
|
|
|
if( fnosee > 0.0d0 ) qne_ = 4.d0*ekincw/(fnosee*(2.d0*pi)*terahertz)**2
|
|
|
|
|
if( fnosep > 0.0d0 ) qnp_ = 2.d0*(3*nat)*tempw/factem/(fnosep*(2.d0*pi)*terahertz)**2
|
|
|
|
|
if( fnoseh > 0.0d0 ) qnh_ = 2.d0*(3*3 )*temph/factem/(fnoseh*(2.d0*pi)*terahertz)**2
|
|
|
|
|
tempw_ = tempw
|
|
|
|
|
temph_ = temph
|
|
|
|
|
ekincw_ = ekincw
|
|
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
tranp_ ( 1 : ntyp ) = tranp ( 1 : ntyp )
|
|
|
|
|
amprp_ ( 1 : ntyp ) = amprp ( 1 : ntyp )
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
grease_ = grease
|
2004-06-30 02:12:51 +08:00
|
|
|
greasp_ = greasp
|
|
|
|
|
tolp_ = tolp
|
|
|
|
|
greash_ = greash
|
|
|
|
|
press_ = press
|
|
|
|
|
|
|
|
|
|
nr1_ = nr1
|
|
|
|
|
nr2_ = nr2
|
|
|
|
|
nr3_ = nr3
|
|
|
|
|
nr1s_ = nr1s
|
|
|
|
|
nr2s_ = nr2s
|
|
|
|
|
nr3s_ = nr3s
|
|
|
|
|
nr1b_ = nr1b
|
|
|
|
|
nr2b_ = nr2b
|
|
|
|
|
nr3b_ = nr3b
|
|
|
|
|
|
|
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
! set pseudopotentials file and directory
|
2004-06-30 02:12:51 +08:00
|
|
|
!
|
2004-11-02 00:43:29 +08:00
|
|
|
pseudo_dir_ = pseudo_dir
|
|
|
|
|
psfile_= ' '
|
|
|
|
|
psfile_ ( 1:ntyp ) = atom_pfile( 1:ntyp )
|
2004-06-30 02:12:51 +08:00
|
|
|
|
|
|
|
|
|
2004-07-23 20:29:51 +08:00
|
|
|
IF( lsmd ) THEN
|
|
|
|
|
|
|
|
|
|
!
|
|
|
|
|
! How to obtain the initial trial path.
|
|
|
|
|
!
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-07-23 20:29:51 +08:00
|
|
|
IF(smd_smopt) THEN
|
|
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
CALL init_path(sm_p_,kwnp_,smd_stcd,ntyp,nat,alat_,nbeg,1)
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-07-23 20:29:51 +08:00
|
|
|
ELSEIF(smd_linr) THEN
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
CALL init_path(sm_p_,kwnp_,smd_stcd,ntyp,nat,alat_,nbeg,2)
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-07-23 20:29:51 +08:00
|
|
|
ELSEIF(smd_polm .AND. (smd_kwnp < num_of_images) ) THEN
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
CALL init_path(sm_p_,kwnp_,smd_stcd,ntyp,nat,alat_,nbeg,3)
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-07-23 20:29:51 +08:00
|
|
|
ELSEIF(smd_kwnp == num_of_images ) THEN
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
CALL init_path(sm_p_,kwnp_,smd_stcd,ntyp,nat,alat_,nbeg,4)
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-07-23 20:29:51 +08:00
|
|
|
ENDIF
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-07-23 20:29:51 +08:00
|
|
|
ELSE
|
|
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
tau0_ = 0.0d0
|
|
|
|
|
tau0_ ( 1:3 , 1:nat ) = tau_srt ( 1:3 , 1:nat )
|
2004-07-23 20:29:51 +08:00
|
|
|
|
|
|
|
|
END IF
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-08-27 18:20:42 +08:00
|
|
|
! ... Set the default value for the cell mass
|
|
|
|
|
wmass_ = wmass
|
|
|
|
|
IF( wmass_ == 0.d0 ) THEN
|
|
|
|
|
wmass_ = 3.d0 / (4.d0 * pi**2 ) * SUM( atom_mass(1:ntyp)*na_inp(1:ntyp) )
|
|
|
|
|
wmass_ = wmass_ * UMA_AU
|
|
|
|
|
WRITE( stdout,999) wmass_
|
|
|
|
|
ELSE
|
|
|
|
|
WRITE( stdout,998) wmass_
|
|
|
|
|
END IF
|
|
|
|
|
998 format(' wmass (read from input) = ',f15.2,/)
|
|
|
|
|
999 format(' wmass (calculated) = ',f15.2,/)
|
|
|
|
|
|
2004-06-30 02:12:51 +08:00
|
|
|
|
|
|
|
|
!
|
|
|
|
|
!
|
|
|
|
|
! set occupancies
|
|
|
|
|
!
|
|
|
|
|
|
|
|
|
|
IF( nelec < 1 ) THEN
|
|
|
|
|
CALL errore(' iosys ',' nelec less than 1 ', int(nelec) )
|
|
|
|
|
END IF
|
|
|
|
|
IF( nint(nelec) - nelec > eps8 ) THEN
|
|
|
|
|
CALL errore(' iosys ',' nelec must be integer', int(nelec) )
|
|
|
|
|
END IF
|
|
|
|
|
|
|
|
|
|
if( mod( n_ , 2 ) .ne. 0 ) then
|
|
|
|
|
nx_ = n_ + 1
|
|
|
|
|
else
|
|
|
|
|
nx_= n_
|
|
|
|
|
end if
|
|
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
ALLOCATE( f_ ( nx_ ) )
|
|
|
|
|
ALLOCATE( ispin_ ( nx_ ) )
|
|
|
|
|
f_ = 0.0d0
|
|
|
|
|
ispin_ = 0
|
|
|
|
|
|
2004-06-30 02:12:51 +08:00
|
|
|
iupdwn_ ( 1 ) = 1
|
|
|
|
|
nel_ = 0
|
|
|
|
|
|
|
|
|
|
SELECT CASE ( TRIM(occupations) )
|
|
|
|
|
CASE ('bogus')
|
|
|
|
|
!
|
|
|
|
|
! empty-states calculation: occupancies have a (bogus) finite value
|
|
|
|
|
!
|
|
|
|
|
! bogus to ensure \sum_i f_i = Nelec (nelec is integer)
|
|
|
|
|
!
|
|
|
|
|
f_ ( : ) = nelec / n_
|
|
|
|
|
nel_ (1) = nint(nelec)
|
|
|
|
|
nupdwn_ (1) = n_
|
|
|
|
|
if ( nspin_ == 2 ) then
|
|
|
|
|
!
|
|
|
|
|
! bogus to ensure Nelec = Nup + Ndw
|
|
|
|
|
!
|
|
|
|
|
nel_ (1) = ( nint(nelec) + 1 ) / 2
|
|
|
|
|
nel_ (2) = nint(nelec) / 2
|
|
|
|
|
nupdwn_ (1)=nbnd
|
|
|
|
|
nupdwn_ (2)=nbnd
|
|
|
|
|
iupdwn_ (2)=nbnd+1
|
|
|
|
|
end if
|
|
|
|
|
CASE ('from_input')
|
|
|
|
|
!
|
|
|
|
|
! occupancies have been read from input
|
|
|
|
|
!
|
|
|
|
|
f_ ( 1:nbnd ) = f_inp( 1:nbnd, 1 )
|
|
|
|
|
if( nspin_ == 2 ) f_ ( nbnd+1 : 2*nbnd ) = f_inp( 1:nbnd, 2 )
|
|
|
|
|
if( nelec == 0.d0 ) nelec = SUM ( f_ ( 1:n_ ) )
|
|
|
|
|
if( nspin_ == 2 .and. nelup == 0) nelup = SUM ( f_ ( 1:nbnd ) )
|
|
|
|
|
if( nspin_ == 2 .and. neldw == 0) neldw = SUM ( f_ ( nbnd+1 : 2*nbnd ) )
|
|
|
|
|
|
|
|
|
|
if( nspin_ == 1 ) then
|
|
|
|
|
nel_ (1) = nint(nelec)
|
|
|
|
|
nupdwn_ (1) = n_
|
|
|
|
|
else
|
|
|
|
|
IF ( ABS (nelup + neldw - nelec) > eps8 ) THEN
|
|
|
|
|
CALL errore(' iosys ',' wrong # of up and down spin', 1 )
|
|
|
|
|
END IF
|
|
|
|
|
nel_ (1) = nint(nelup)
|
|
|
|
|
nel_ (2) = nint(neldw)
|
|
|
|
|
nupdwn_ (1)=nbnd
|
|
|
|
|
nupdwn_ (2)=nbnd
|
|
|
|
|
iupdwn_ (2)=nbnd+1
|
|
|
|
|
end if
|
|
|
|
|
|
|
|
|
|
CASE ('fixed')
|
|
|
|
|
|
|
|
|
|
if( nspin_ == 1 ) then
|
|
|
|
|
nel_ (1) = nint(nelec)
|
|
|
|
|
nupdwn_ (1) = n_
|
|
|
|
|
else
|
|
|
|
|
IF ( nelup + neldw /= nelec ) THEN
|
|
|
|
|
CALL errore(' iosys ',' wrong # of up and down spin', 1 )
|
|
|
|
|
END IF
|
|
|
|
|
nel_ (1) = nint(nelup)
|
|
|
|
|
nel_ (2) = nint(neldw)
|
|
|
|
|
nupdwn_ (1)=nbnd
|
|
|
|
|
nupdwn_ (2)=nbnd
|
|
|
|
|
iupdwn_ (2)=nbnd+1
|
|
|
|
|
end if
|
|
|
|
|
|
|
|
|
|
! ocp = 2 for spinless systems, ocp = 1 for spin-polarized systems
|
|
|
|
|
ocp = 2.d0 / nspin_
|
|
|
|
|
! default filling: attribute ocp electrons to each states
|
|
|
|
|
! until the good number of electrons is reached
|
|
|
|
|
do iss = 1, nspin_
|
|
|
|
|
fsum = 0.0d0
|
|
|
|
|
do in = iupdwn_ ( iss ), iupdwn_ ( iss ) - 1 + nupdwn_ ( iss )
|
|
|
|
|
if ( fsum + ocp < nel_ ( iss ) + 0.0001 ) then
|
|
|
|
|
f_ (in) = ocp
|
|
|
|
|
else
|
|
|
|
|
f_ (in) = max( nel_ ( iss ) - fsum, 0.d0 )
|
|
|
|
|
end if
|
|
|
|
|
fsum=fsum + f_(in)
|
|
|
|
|
end do
|
|
|
|
|
end do
|
|
|
|
|
|
|
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' iosys ',' occupation method not implemented', 1 )
|
|
|
|
|
END SELECT
|
|
|
|
|
|
|
|
|
|
do iss = 1, nspin_
|
|
|
|
|
do in = iupdwn_(iss), iupdwn_(iss) - 1 + nupdwn_(iss)
|
|
|
|
|
ispin_(in) = iss
|
|
|
|
|
end do
|
|
|
|
|
end do
|
|
|
|
|
|
|
|
|
|
!
|
|
|
|
|
! --------------------------------------------------------
|
|
|
|
|
! print out heading
|
|
|
|
|
!
|
2004-11-02 00:43:29 +08:00
|
|
|
WRITE( stdout,500) nbeg , nomore_ , iprint_ , ndr_ , ndw_
|
2004-06-30 02:12:51 +08:00
|
|
|
WRITE( stdout,505) delt_
|
|
|
|
|
WRITE( stdout,510) emass_ , emaec_
|
|
|
|
|
!
|
|
|
|
|
if( tortho_ ) then
|
2004-11-02 00:43:29 +08:00
|
|
|
WRITE( stdout,511) ortho_eps_ , ortho_max_
|
2004-06-30 02:12:51 +08:00
|
|
|
else
|
|
|
|
|
WRITE( stdout,512)
|
|
|
|
|
endif
|
|
|
|
|
!
|
|
|
|
|
if( tsde_ ) then
|
|
|
|
|
WRITE( stdout,513)
|
|
|
|
|
else
|
|
|
|
|
if ( tnosee_ ) frice_ = 0.
|
|
|
|
|
WRITE( stdout,509)
|
|
|
|
|
WRITE( stdout,514) frice_ , grease_
|
|
|
|
|
endif
|
|
|
|
|
!
|
|
|
|
|
if ( trhor_ ) then
|
|
|
|
|
WRITE( stdout,720)
|
|
|
|
|
endif
|
|
|
|
|
!
|
|
|
|
|
if( .not. trhor_ .and. trhow_ )then
|
|
|
|
|
WRITE( stdout,721)
|
|
|
|
|
endif
|
|
|
|
|
!
|
|
|
|
|
if( tvlocw_ )then
|
|
|
|
|
WRITE( stdout,722)
|
|
|
|
|
endif
|
|
|
|
|
!
|
|
|
|
|
if( trane_ ) then
|
|
|
|
|
WRITE( stdout,515) ampre_
|
|
|
|
|
endif
|
|
|
|
|
WRITE( stdout,516)
|
2004-11-02 00:43:29 +08:00
|
|
|
do is =1, ntyp
|
2004-06-30 02:12:51 +08:00
|
|
|
if(tranp_(is)) WRITE( stdout,517) is, amprp_(is)
|
|
|
|
|
end do
|
|
|
|
|
!
|
|
|
|
|
if(tfor_) then
|
|
|
|
|
if(tnosep_) fricp_ = 0.
|
|
|
|
|
WRITE( stdout,520)
|
|
|
|
|
if(tsdp_)then
|
|
|
|
|
WRITE( stdout,521)
|
|
|
|
|
else
|
|
|
|
|
WRITE( stdout,522) fricp_ , greasp_
|
|
|
|
|
endif
|
|
|
|
|
else
|
|
|
|
|
WRITE( stdout,518)
|
|
|
|
|
endif
|
|
|
|
|
!
|
|
|
|
|
if( tfor_ ) then
|
|
|
|
|
if(( tcp_ .or. tcap_ .or. tnosep_ ) .and. tsdp_ ) then
|
|
|
|
|
call errore(' main',' t contr. for ions when tsdp=.t.',0)
|
|
|
|
|
endif
|
|
|
|
|
if(.not. tcp_ .and. .not. tcap_ .and. .not. tnosep_ ) then
|
|
|
|
|
WRITE( stdout,550)
|
|
|
|
|
else if(tcp_ .and. tcap_ ) then
|
|
|
|
|
call errore(' main',' tcp and tcap both true',0)
|
|
|
|
|
else if(tcp_ .and. tnosep_ ) then
|
|
|
|
|
call errore(' main',' tcp and tnosep both true',0)
|
|
|
|
|
else if(tcap_ .and. tnosep_ ) then
|
|
|
|
|
call errore(' main',' tcap and tnosep both true',0)
|
|
|
|
|
else if(tcp_ ) then
|
|
|
|
|
WRITE( stdout,555) tempw_ , tolp_
|
|
|
|
|
else if(tcap_) then
|
|
|
|
|
WRITE( stdout,560) tempw_ , tolp_
|
|
|
|
|
else if(tnosep_ ) then
|
|
|
|
|
WRITE( stdout,562) tempw_ , qnp_
|
|
|
|
|
end if
|
|
|
|
|
if(tnosee_) then
|
|
|
|
|
WRITE( stdout,566) ekincw_ , qne_
|
|
|
|
|
end if
|
|
|
|
|
end if
|
|
|
|
|
!
|
|
|
|
|
if(tpre_) then
|
|
|
|
|
WRITE( stdout,600)
|
|
|
|
|
if(thdyn_) then
|
|
|
|
|
if(thdiag_) WRITE( stdout,608)
|
|
|
|
|
if(tnoseh_) then
|
|
|
|
|
frich_=0.
|
|
|
|
|
WRITE( stdout,604) temph_,qnh_,press_
|
|
|
|
|
else
|
|
|
|
|
WRITE( stdout,602) frich_,greash_,press_
|
|
|
|
|
endif
|
|
|
|
|
else
|
|
|
|
|
WRITE( stdout,606)
|
|
|
|
|
endif
|
|
|
|
|
endif
|
2004-10-14 16:38:05 +08:00
|
|
|
if ( agg .ne. 0.d0) then
|
|
|
|
|
WRITE( stdout,650) agg, sgg, e0gg
|
2004-06-30 02:12:51 +08:00
|
|
|
end if
|
|
|
|
|
WRITE( stdout,700) iprsta_
|
|
|
|
|
|
|
|
|
|
!
|
|
|
|
|
500 format(// &
|
|
|
|
|
& ' nbeg=',i3,' nomore=',i7,3x,' iprint=',i4,/ &
|
|
|
|
|
& ' reads from',i3,' writes on',i3)
|
|
|
|
|
505 format(' time step = ',f9.4/)
|
|
|
|
|
510 format(' parameters for electron dynamics:'/ &
|
|
|
|
|
& ' emass= ',f10.2,2x,'emaec= ',f10.2,'ry')
|
|
|
|
|
511 format(' orthog. with lagrange multipliers: eps=',e10.2, &
|
|
|
|
|
& ' max=',i3)
|
|
|
|
|
512 format(' orthog. with gram-schmidt')
|
|
|
|
|
513 format(' electron dynamics with steepest descent')
|
|
|
|
|
509 format(' verlet algorithm for electron dynamics')
|
|
|
|
|
514 format(' with friction frice = ',f7.4,' , grease = ',f7.4)
|
|
|
|
|
720 format(' charge density is read from unit 47',/)
|
|
|
|
|
721 format(' charge density is written in unit 47',/)
|
|
|
|
|
722 format(' local potential is written in unit 46',/)
|
|
|
|
|
515 format(' initial random displacement of el. coordinates with ', &
|
|
|
|
|
& ' amplitude=',f10.6,/ &
|
|
|
|
|
& ' trane not to be used with mass preconditioning')
|
|
|
|
|
516 format(/)
|
|
|
|
|
517 format(' initial random displacement of ionic coord. for species ',&
|
|
|
|
|
& i4,' : amplitude=',f10.6)
|
|
|
|
|
518 format(' ions are not allowed to move'/)
|
|
|
|
|
520 format(' ions are allowed to move')
|
|
|
|
|
521 format(' ion dynamics with steepest descent')
|
|
|
|
|
522 format(' ion dynamics with fricp = ',f7.4,' and greasp = ',f7.4)
|
|
|
|
|
550 format(' ion dynamics: the temperature is not controlled'//)
|
|
|
|
|
555 format(' ion dynamics with rescaling of velocities:'/ &
|
|
|
|
|
& ' temperature required=',f10.5,'(kelvin)',' tolerance=', &
|
|
|
|
|
& f10.5//)
|
|
|
|
|
560 format(' ion dynamics with canonical temp. control:'/ &
|
|
|
|
|
& ' temperature required=',f10.5,'(kelvin)',' tolerance=', &
|
|
|
|
|
& f10.5//)
|
|
|
|
|
562 format(' ion dynamics with nose` temp. control:'/ &
|
|
|
|
|
& ' temperature required=',f10.5,'(kelvin)',' nose` mass = ',&
|
|
|
|
|
& f10.3//)
|
|
|
|
|
566 format(' electronic dynamics with nose` temp. control:'/ &
|
|
|
|
|
& ' elec. kin. en. required=',f10.5,'(hartree)', &
|
|
|
|
|
& ' nose` mass = ',f10.3//)
|
|
|
|
|
600 format(' internal stress tensor calculated')
|
|
|
|
|
602 format(' cell parameters dynamics with frich = ',f7.4, &
|
|
|
|
|
& ' and greash = ',f7.4,/ &
|
|
|
|
|
& ' external pressure = ',f11.7,'(gpa)'//)
|
|
|
|
|
604 format(' cell parameters dynamics with nose` temp. control:'/ &
|
|
|
|
|
& ' cell temperature required = ',f10.5,'(kelvin)', &
|
|
|
|
|
& ' nose` mass = ',f10.3,/ &
|
|
|
|
|
& ' external pressure = ',f11.7,'(gpa)'//)
|
|
|
|
|
606 format(' cell parameters are not allowed to move'//)
|
|
|
|
|
608 format(' frozen off-diagonal cell parameters'//)
|
|
|
|
|
650 format(' modified kinetic energy functional, with parameters:'/ &
|
|
|
|
|
& ' agg = ',f8.4,' sgg = ', f7.4,' e0gg = ',f6.2)
|
|
|
|
|
700 format(' iprsta = ',i2/)
|
|
|
|
|
return
|
|
|
|
|
end subroutine
|
|
|
|
|
!
|
|
|
|
|
|
All namelists and cards moved to Modules/input_parameters.f90 .
From now on, all new input variables should be added
to this module, and then copied to the code internal
variables in the input.f90 subroutine
The namelists and cards parsers are in :
Modules/read_namelists.f90 and Modules/read_cards.f90
files input_parameters.f90 read_namelists.f90 read_cards.f90
are shared by all codes, while each code has its own version
of input.f90 ( used to copy input values into internals variables ).
EXAMPLE:
suppose you need to add a new input variable called "pippo"
to the namelist control, then:
1) add pippo to the input_parameters.f90 file containing the
namelist control
INTEGER :: pippo = 0
NAMELIST / control / ....., pippo
remember: always set an initialization value!
2) add pippo to the control_default subroutine
( cantained in module read_namelists.f90 )
subroutine control_default( prog )
...
IF( prog == 'PW' ) pippo = 10
...
end subroutine
this routine set the default value for pippo,
that could vary with the code
3) add pippo to the control_bcast subroutine
( cantained in module read_namelists.f90 )
subroutine control_bcast( )
...
call mp_bcast( pippo )
...
end subroutine
4) add pippo to the control_checkin subroutine
( cantained in module read_namelists.f90 )
subroutine control_checking( prog )
...
IF( pippo < 0 ) &
CALL error(' control_checkin ',' variable pippo less than 0 ', 1 )
...
end subroutine
5) Copy the value of pippo in the code internal variables
( file input.f90 )
subroutine iosys()
use input_parameters, only: ...., pippo
use pwcom, only: ....., myvar
...
call read_namelists( 'PW' )
...
myvar = pippo
...
end subroutine
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@282 c92efa57-630b-4861-b058-cf58834340f0
2003-07-31 21:24:20 +08:00
|
|
|
END MODULE input_cp
|
2004-06-30 02:12:51 +08:00
|
|
|
|