TABLE OF CONTENTS

ABINIT/m_spin_model [ Modules ]

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NAME

 m_spin_model

FUNCTION

 This module contains the manager of spin dynamics. It call other
 related modules to run spin dynamics. Itself does nothing in detail.


 Datatypes:

 * spin_model_t

 Subroutines:

 * spin_model_t
 * spin_model_t_run
 * spin_model_t_initialize
 * spin_model_t_set_initial_spin
 * spin_model_t_finalize
 * spin_model_t_read_xml
 * spin_model_t_make_supercell
 * spin_model_t_run_one_step
 * spin_model_t_run_time

COPYRIGHT

 Copyright (C) 2001-2017 ABINIT group (hexu)
 This file is distributed under the terms of the
 GNU General Public License, see ~abinit/COPYING
 or http://www.gnu.org/copyleft/gpl.txt .
 For the initials of contributors, see ~abinit/doc/developers/contributors.txt .

SOURCE

38 #if defined HAVE_CONFIG_H
39 #include "config.h"
40 #endif
41 
42 #include "abi_common.h"
43 
44 module m_spin_model
45 
46   use defs_basis
47   use m_abicore
48   use m_errors
49   use m_xmpi
50 
51   use m_multibinit_dataset, only: multibinit_dtset_type
52   use m_spin_terms, only: spin_terms_t, spin_terms_t_finalize, spin_terms_t_set_external_hfield
53   use m_spin_model_primitive, only: spin_model_primitive_t, &
54        & spin_model_primitive_t_initialize, &
55        & spin_model_primitive_t_print_terms, &
56        & spin_model_primitive_t_finalize, &
57        & spin_model_primitive_t_read_xml, &
58        & spin_model_primitive_t_make_supercell
59   use m_spin_hist, only: spin_hist_t, spin_hist_t_set_vars, spin_hist_t_init, spin_hist_t_get_s, spin_hist_t_free, &
60        & spin_hist_t_set_params
61   use m_spin_mover, only: spin_mover_t, spin_mover_t_initialize, spin_mover_t_finalize, &
62        & spin_mover_t_run_time, spin_mover_t_run_one_step
63   use m_spin_ncfile, only: spin_ncfile_t, spin_ncfile_t_init, spin_ncfile_t_close, spin_ncfile_t_def_sd, &
64        & spin_ncfile_t_write_primitive_cell, spin_ncfile_t_write_supercell, spin_ncfile_t_write_parameters, &
65        & spin_ncfile_t_write_one_step
66   implicit none

m_spin_model/spin_model_t [ Types ]

[ Top ] [ m_spin_model ] [ Types ]

NAME

 spin_model_t

FUNCTION

 This type contains all the data for spin dynamics.

 It contains:
 spin_primitive = information of the primitive cell, which is a map to the xml file.
 spin_calculator = the calculator for spin dynamics, include information of supercell.
 spin_mover = include information for how to run spin dynamics
 params = parameters from input file
 spin_ncfile = wrapper for spin hist netcdf file.
 nmatom= number of magnetic atoms

SOURCE

 86   type spin_model_t
 87      type(spin_model_primitive_t) :: spin_primitive
 88      type(spin_terms_t) :: spin_calculator
 89      type(spin_hist_t):: spin_hist
 90      type(spin_mover_t):: spin_mover
 91      type(multibinit_dtset_type) :: params
 92      type(spin_ncfile_t) :: spin_ncfile
 93      integer :: nmatoms
 94      !  CONTAINS
 95      !    procedure :: run => spin_model_t_run
 96      !    procedure :: initialize=>spin_model_t_initialize
 97      !    procedure :: set_initial_spin => spin_model_t_set_initial_spin
 98      !    procedure :: finalize => spin_model_t_finalize
 99      !    procedure :: read_xml => spin_model_t_read_xml
100      !    procedure :: make_supercell => spin_model_t_make_supercell
101      !    procedure :: run_one_step => spin_model_t_run_one_step
102      !    procedure :: run_time => spin_model_t_run_time
103      !    procedure :: run_MvT => spin_model_t_run_MvT
104      !    procedure :: run_MvH => spin_model_t_run_MvH
105   end type spin_model_t

m_spin_model/spin_model_t_finalize [ Functions ]

[ Top ] [ m_spin_model ] [ Functions ]

NAME

  spin_model_t_finalize

FUNCTION

 clean memory for spin dynamics

INPUTS

OUTPUT

NOTES

PARENTS

CHILDREN

SOURCE

245   subroutine spin_model_t_finalize(self)
246 
247 
248 !This section has been created automatically by the script Abilint (TD).
249 !Do not modify the following lines by hand.
250 #undef ABI_FUNC
251 #define ABI_FUNC 'spin_model_t_finalize'
252 !End of the abilint section
253 
254     class(spin_model_t), intent(inout) :: self
255     !call self%spin_primitive%finalize()
256     call spin_model_primitive_t_finalize(self%spin_primitive)
257     call spin_terms_t_finalize(self%spin_calculator)
258     call spin_hist_t_free(self%spin_hist)
259     call spin_mover_t_finalize(self%spin_mover)
260     call spin_ncfile_t_close(self%spin_ncfile)
261     ! TODO: finalize others
262   end subroutine spin_model_t_finalize

m_spin_model/spin_model_t_initialize [ Functions ]

[ Top ] [ m_spin_model ] [ Functions ]

NAME

  spin_model_t_initialize

FUNCTION

 initialize spin dynamics from input

INPUTS

  xml_fname= file of xml file
 params = multibinit dataset from input file

OUTPUT

  self <spin_model_t>

NOTES

PARENTS

CHILDREN

SOURCE

165   subroutine spin_model_t_initialize(self, xml_fname,  params)
166 
167 
168 !This section has been created automatically by the script Abilint (TD).
169 !Do not modify the following lines by hand.
170 #undef ABI_FUNC
171 #define ABI_FUNC 'spin_model_t_initialize'
172 !End of the abilint section
173 
174     class(spin_model_t), intent(inout) :: self
175     character(len=*), intent(in) :: xml_fname
176     integer :: sc_matrix(3,3)
177     type(multibinit_dtset_type), intent(in) :: params
178 
179     ! read input
180     !call self%spin_primitive%initialize()
181     call spin_model_primitive_t_initialize(self%spin_primitive)
182     self%params=params
183     !call self%read_xml(xml_fname)
184     call spin_model_t_read_xml(self, xml_fname)
185     !call self%spin_primitive%print_terms()
186     call spin_model_primitive_t_print_terms(self%spin_primitive)
187 
188     ! make supercell
189     sc_matrix(:,:)=0.0_dp
190     sc_matrix(1,1)=params%ncell(1)
191     sc_matrix(2,2)=params%ncell(2)
192     sc_matrix(3,3)=params%ncell(3)
193     !call self%make_supercell(sc_matrix)
194     call spin_model_t_make_supercell(self, sc_matrix)
195 
196     ! set parameters to hamiltonian and mover
197     self%nmatoms= self%spin_calculator%nmatoms
198 
199     call spin_model_t_set_params(self)
200 
201 
202     !TODO hexu: mxhist, has_latt, natom should be input with their true values when lattice part also added
203     call spin_hist_t_init(hist=self%spin_hist, nmatom=self%nmatoms, mxhist=3, has_latt=.False.)
204     call spin_hist_t_set_params(self%spin_hist, spin_nctime=self%params%spin_nctime, &
205             &     spin_temperature=self%params%spin_temperature)
206     !TODO
207     !call spin_hist_t_set_atomic_structure(self%spin_hist, acell, rprimd, xred, spin_index, ntypat,  typat, znucl)
208 
209     !call self%set_initial_spin(mode=1)
210     call spin_model_t_set_initial_spin(self, mode=0)
211 
212     !call self%spin_mover%initialize(self%nmatoms, dt=params%dtspin, total_time=params%dtspin*params%ntime_spin, temperature=self%params%self)
213     call spin_mover_t_initialize(self%spin_mover, self%nmatoms, dt=params%spin_dt, &
214          &  total_time=params%spin_dt*params%spin_ntime, temperature=self%params%spin_temperature)
215 
216     call spin_ncfile_t_init(self%spin_ncfile, 'spinhist.nc')
217     call spin_ncfile_t_def_sd(self%spin_ncfile, self%spin_hist )
218     !call spin_ncfile_t_write_primitive_cell(self%spin_ncfile, self%spin_primitive)
219     call spin_ncfile_t_write_supercell(self%spin_ncfile, self%spin_calculator)
220     call spin_ncfile_t_write_parameters(self%spin_ncfile, self%params)
221 
222     call spin_ncfile_t_write_one_step(self%spin_ncfile, self%spin_hist)
223   end subroutine spin_model_t_initialize

m_spin_model/spin_model_t_make_supercell [ Functions ]

[ Top ] [ m_spin_model ] [ Functions ]

NAME

  spin_model_t_make_supercell

FUNCTION

  make supercell and prepare calculator

INPUTS

  sc_mat(3,3) = supercell matrix

OUTPUT

NOTES

PARENTS

CHILDREN

SOURCE

362   subroutine spin_model_t_make_supercell(self, sc_mat)
363 
364 
365 !This section has been created automatically by the script Abilint (TD).
366 !Do not modify the following lines by hand.
367 #undef ABI_FUNC
368 #define ABI_FUNC 'spin_model_t_make_supercell'
369 !End of the abilint section
370 
371     class(spin_model_t), intent(inout) :: self
372     integer , intent(in):: sc_mat(3, 3)
373     !call self%spin_primitive%make_supercell(sc_mat, self%spin_calculator)
374     call spin_model_primitive_t_make_supercell(self%spin_primitive, sc_mat, self%spin_calculator)
375   end subroutine spin_model_t_make_supercell

m_spin_model/spin_model_t_read_xml [ Functions ]

[ Top ] [ m_spin_model ] [ Functions ]

NAME

  spin_model_t_read_xml

FUNCTION

 read xml file and set primitive cell parameters.

INPUTS

OUTPUT

NOTES

PARENTS

CHILDREN

SOURCE

326   subroutine spin_model_t_read_xml(self, xml_fname)
327 
328 
329 !This section has been created automatically by the script Abilint (TD).
330 !Do not modify the following lines by hand.
331 #undef ABI_FUNC
332 #define ABI_FUNC 'spin_model_t_read_xml'
333 !End of the abilint section
334 
335     class(spin_model_t), intent(inout) :: self
336     character(len=*), intent(in) :: xml_fname
337     !call self%spin_primitive%read_xml(xml_fname)
338     call spin_model_primitive_t_read_xml(self%spin_primitive, xml_fname)
339   end subroutine spin_model_t_read_xml

m_spin_model/spin_model_t_run [ Functions ]

[ Top ] [ m_spin_model ] [ Functions ]

NAME

  spin_model_t_run

FUNCTION

  run the whole spin dynamics.

INPUTS

OUTPUT

NOTES

  currently it just call run_time.
  It will be able to call e.g. run_MvT to do other things.

PARENTS

CHILDREN

SOURCE

129   subroutine spin_model_t_run(self)
130 
131 
132 !This section has been created automatically by the script Abilint (TD).
133 !Do not modify the following lines by hand.
134 #undef ABI_FUNC
135 #define ABI_FUNC 'spin_model_t_run'
136 !End of the abilint section
137 
138     class(spin_model_t), intent(inout) :: self
139     integer :: i
140     !call spin_mover_t_run_time(self%spin_mover, self%spin_calculator, self%spin_hist)
141     call spin_model_t_run_time(self)
142   end subroutine spin_model_t_run

m_spin_model/spin_model_t_run_MvH [ Functions ]

[ Top ] [ m_spin_model ] [ Functions ]

NAME

  spin_model_t_run_MvT

FUNCTION

  run spin vs external magnetic field

INPUTS

OUTPUT

NOTES

  Not yet implemented.

PARENTS

CHILDREN

SOURCE

564   subroutine spin_model_t_run_MvH(self)
565 
566 
567 !This section has been created automatically by the script Abilint (TD).
568 !Do not modify the following lines by hand.
569 #undef ABI_FUNC
570 #define ABI_FUNC 'spin_model_t_run_MvH'
571 !End of the abilint section
572 
573     class(spin_model_t), intent(inout) :: self
574     write(std_err, *) "MvH is not yet implemented. "
575   end subroutine spin_model_t_run_MvH

m_spin_model/spin_model_t_run_MvT [ Functions ]

[ Top ] [ m_spin_model ] [ Functions ]

NAME

  spin_model_t_run_MvT

FUNCTION

  run spin vs temperature

INPUTS

OUTPUT

NOTES

  Not yet implemented.

PARENTS

CHILDREN

SOURCE

530   subroutine spin_model_t_run_MvT(self)
531 
532 
533 !This section has been created automatically by the script Abilint (TD).
534 !Do not modify the following lines by hand.
535 #undef ABI_FUNC
536 #define ABI_FUNC 'spin_model_t_run_MvT'
537 !End of the abilint section
538 
539     class(spin_model_t), intent(inout) :: self
540     !TODO
541     write(std_err, *) "MvH is not yet implemented. "
542   end subroutine spin_model_t_run_MvT

m_spin_model/spin_model_t_run_one_step [ Functions ]

[ Top ] [ m_spin_model ] [ Functions ]

NAME

  spin_model_t_run_one_step

FUNCTION

  run one spin dynamics step

INPUTS

OUTPUT

NOTES

  This is not called by run_time. insted run_time call mover%run_time
  (in the spirit that this module should do nothing in detail!)

PARENTS

CHILDREN

SOURCE

460   subroutine spin_model_t_run_one_step(self)
461 
462 
463 !This section has been created automatically by the script Abilint (TD).
464 !Do not modify the following lines by hand.
465 #undef ABI_FUNC
466 #define ABI_FUNC 'spin_model_t_run_one_step'
467 !End of the abilint section
468 
469     class(spin_model_t), intent(inout) :: self
470     real(dp) :: S_tmp(3,self%nmatoms), etot
471     call spin_mover_t_run_one_step(self%spin_mover, self%spin_calculator, &
472          spin_hist_t_get_S(self%spin_hist),S_tmp, etot)
473     call spin_hist_t_set_vars(self%spin_hist, S=S_tmp, etot=etot, inc=.False.)
474   end subroutine spin_model_t_run_one_step

m_spin_model/spin_model_t_run_time [ Functions ]

[ Top ] [ m_spin_model ] [ Functions ]

NAME

  spin_model_t_run_time

FUNCTION

  run all spin time step

INPUTS

OUTPUT

NOTES

PARENTS

CHILDREN

SOURCE

496   subroutine spin_model_t_run_time(self)
497 
498 
499 !This section has been created automatically by the script Abilint (TD).
500 !Do not modify the following lines by hand.
501 #undef ABI_FUNC
502 #define ABI_FUNC 'spin_model_t_run_time'
503 !End of the abilint section
504 
505     class(spin_model_t), intent(inout) :: self
506     call spin_mover_t_run_time(self%spin_mover,self%spin_calculator,self%spin_hist, self%spin_ncfile)
507   end subroutine spin_model_t_run_time

m_spin_model/spin_model_t_set_initial_spin [ Functions ]

[ Top ] [ m_spin_model ] [ Functions ]

NAME

  spin_model_t_set_initial_spin

FUNCTION

  set initial spin state

INPUTS

  mode= 0 : all along z. 1: random

OUTPUT

NOTES

PARENTS

CHILDREN

SOURCE

397   subroutine spin_model_t_set_initial_spin(self, mode)
398 
399 
400 !This section has been created automatically by the script Abilint (TD).
401 !Do not modify the following lines by hand.
402 #undef ABI_FUNC
403 #define ABI_FUNC 'spin_model_t_set_initial_spin'
404 !End of the abilint section
405 
406     class(spin_model_t), intent(inout) :: self
407     integer, intent(in) :: mode
408     integer :: i
409     real(dp) :: S(3, self%nmatoms)
410     character(len=500) :: msg
411     if(mode==0) then
412        ! set all spin to z direction.
413        S(1,:)=0.0d0
414        S(2,:)=0.0d0
415        S(3,:)=1.0d0
416     else if (mode==1) then
417        ! randomize S using uniform random number
418        ! print *, "Initial spin set to random value"
419    write(msg,*) "Initial spin set to random value."
420    call wrtout(ab_out,msg,'COLL')
421    call wrtout(std_out,msg,'COLL')
422        call random_number(S)
423        S=S-0.5
424        do i=1, self%nmatoms
425           S(:,i)=S(:,i)/sqrt(sum(S(:, i)**2))
426        end do
427     else
428       write(msg,*) "Error: Set initial spin: mode should be 0 (FM) or 1 (random)"
429       call wrtout(ab_out,msg,'COLL')
430       call wrtout(std_out,msg,'COLL')
431 
432     end if
433 
434     call spin_hist_t_set_vars(self%spin_hist, S=S, time=0.0_dp, ihist_latt=0, inc=.True.)
435     !print *, "initial spin", self%spin_hist%current_S
436   end subroutine spin_model_t_set_initial_spin

m_spin_model/spin_model_t_set_params [ Functions ]

[ Top ] [ m_spin_model ] [ Functions ]

NAME

  spin_model_t_set_params

FUNCTION

 set parameters for spin dynamics from input.

INPUTS

OUTPUT

NOTES

 Most are already done in initialize. (should be moved to here or remove this function)

PARENTS

CHILDREN

SOURCE

284   subroutine spin_model_t_set_params(self)
285 
286 
287 !This section has been created automatically by the script Abilint (TD).
288 !Do not modify the following lines by hand.
289 #undef ABI_FUNC
290 #define ABI_FUNC 'spin_model_t_set_params'
291 !End of the abilint section
292 
293     class(spin_model_t), intent(inout) :: self
294     real(dp):: mfield(3, self%nmatoms)
295     integer ::  i
296     ! params -> mover
297     ! params -> calculator
298     do i=1, self%nmatoms
299       mfield(:, i)=self%params%spin_mag_field(:)
300     end do
301     call spin_terms_t_set_external_hfield(self%spin_calculator, mfield)
302     ! params -> hist
303 
304   end subroutine spin_model_t_set_params