TABLE OF CONTENTS

ABINIT/m_bs_defs [ Modules ]

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NAME

  m_bs_defs

FUNCTION

  This module defines basic structures used for Bethe-Salpeter calculations.

COPYRIGHT

 Copyright (C) 1992-2024 ABINIT and EXC group (L.Reining, V.Olevano, F.Sottile, S.Albrecht, G.Onida, MG)
 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

17 #if defined HAVE_CONFIG_H
18 #include "config.h"
19 #endif
20 
21 #include "abi_common.h"
22 
23 MODULE m_bs_defs
24 
25  use defs_basis
26  use m_abicore
27  use m_errors
28 
29  implicit none
30 
31  private

m_bs_defs/bs_parameters_free [ Functions ]

[ Top ] [ m_bs_defs ] [ Functions ]

NAME

  bs_parameters_free

FUNCTION

  Free all memory allocated in a structure of type excparam

SIDE EFFECTS

  Bsp<excparam>=All associated pointers are deallocated.

SOURCE

286 subroutine bs_parameters_free(BSp)
287 
288 !Arguments ------------------------------------
289  class(excparam),intent(inout) :: BSp
290 
291 !************************************************************************
292 
293  !@excparam
294  ABI_SFREE(BSp%q)
295  ABI_FREE(Bsp%nreh)
296  ABI_SFREE(Bsp%vcks2t)
297  ABI_SFREE(Bsp%omega)
298  ABI_SFREE(Bsp%lomo_spin)
299  ABI_SFREE(Bsp%homo_spin)
300  ABI_SFREE(Bsp%lumo_spin)
301  ABI_SFREE(Bsp%humo_spin)
302  ABI_SFREE(Bsp%nbndv_spin)
303  ABI_SFREE(Bsp%nbndc_spin)
304  ABI_SFREE(Bsp%Trans)
305  ABI_SFREE(Bsp%nreh_interp)
306  ABI_SFREE(Bsp%vcks2t_interp)
307  ABI_SFREE(Bsp%Trans_interp)
308 
309 end subroutine bs_parameters_free

m_bs_defs/bsp_calctype2str [ Functions ]

[ Top ] [ m_bs_defs ] [ Functions ]

NAME

  bsp_calctype2str

FUNCTION

  Returns a string with the calculation type.

SOURCE

494 subroutine bsp_calctype2str(BSp, str)
495 
496 !Arguments ------------------------------------
497 !scalars
498  class(excparam),intent(in) :: BSp
499  character(len=500),intent(out) :: str
500 
501 !************************************************************************
502 
503  SELECT CASE (Bsp%calc_type)
504  CASE (BSE_HTYPE_RPA_KS)
505    str = " RPA L0 with KS energies and KS wavefunctions"
506  CASE (BSE_HTYPE_RPA_QPENE)
507    str = " RPA L0 with QP energies and KS wavefunctions"
508  CASE (BSE_HTYPE_RPA_QP)
509    str = " RPA L0 with QP energies and QP wavefunctions"
510  CASE DEFAULT
511    str = " Unknown"
512  END SELECT
513 
514 end subroutine bsp_calctype2str

m_bs_defs/excfiles [ Types ]

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NAME

  excfiles

FUNCTION

  The excfiles derived data type contains file names and unit numbers used to store
  temporary or final results of the Bethe-Salpeter calculation.

SOURCE

237 type,public :: excfiles
238 
239   character(len=fnlen) :: in_hreso = BSE_NOFILE
240   ! Name of the input file with the resonant part of the Hamiltonian (Hermitian).
241 
242   character(len=fnlen) :: out_hreso = BSE_NOFILE
243   ! Name of the output file with the resonant part of the Hamiltonian (Hermitian).
244 
245   character(len=fnlen) :: in_hcoup = BSE_NOFILE
246   ! Name of the input file with the coupling part of the Hamiltonian (Symmetric).
247 
248   character(len=fnlen) :: out_hcoup = BSE_NOFILE
249   ! Name of the output file with the coupling part of the Hamiltonian (Symmetric).
250 
251   character(len=fnlen) :: in_eig = BSE_NOFILE
252   ! Name of the input file with the eigenvalues and the eigenvectors of the Hamiltonian.
253 
254   character(len=fnlen) :: out_eig = BSE_NOFILE
255   ! Name of the output file with the eigenvalues and the eigenvectors of the Hamiltonian.
256 
257   character(len=fnlen) :: in_haydock_basename = BSE_NOFILE
258   ! Name of the input file used to restart Haydock algorithm.
259 
260   character(len=fnlen) :: out_basename = BSE_NOFILE
261   ! Prefix to be used for other output files.
262 
263 end type excfiles
264 
265 public :: print_bs_files    ! Printout of the excfiles data type.

m_bs_defs/excparam [ Types ]

[ Top ] [ m_bs_defs ] [ Types ]

NAME

  excparam

FUNCTION

  The excparam derived data type contains the parameters controlling the BS calculation.

SOURCE

106 type,public :: excparam
107 
108 !scalars
109   integer :: algorithm         ! Algorithm used for computing the BS dielectric function.
110   integer :: calc_type         ! Calculation type (see Dtset%bs_calc_type).
111   integer :: hayd_term         ! Option for the terminator used in the Haydock solver.
112   integer :: use_coupling      ! Include off-diagonal block coupling resonant and anti-resonant transitions.
113   integer :: exchange_term     ! Include the exchange term in the BS Hamiltonian.
114   integer :: inclvkb           ! Option for the inclusion of the commutator [Vnl, r] for the optical limit.
115   integer :: mdlf_type         ! Model dielectric function type.
116   integer :: nline             ! Number of line minimization used for CG minimization.
117   integer :: nbdbuf            ! Number of states in the buffer that will be excluded from the convergence check (CG only)
118   integer :: nstates           ! Number of states that will be considered in the CG minimization.
119   integer :: npweps            ! No. of G in the Screening.
120   integer :: npwwfn            ! No. of G for wave functions.
121   !$integer :: npwx            ! No. of G for the exchange part.
122   integer :: npwvec            ! MAX between npwwfn and npweps
123   integer :: nbnds             ! Total number of bands considered.
124 
125   !integer :: nbndv             ! No. of valence states treated (homo-lomo+1)
126   !integer :: nbndc             ! No. of conduction states (humo-lumo+1)
127   !integer :: lomo,homo         ! Lowest and highest occupied orbital considered.
128   !integer :: lumo,humo         ! Lowest and highest unoccupied orbital considered.
129 
130 ! new for spin
131 ! DO I need these?
132   integer :: lomo_min,homo_max ! Lowest and highest occupied orbital considered.
133   integer :: lumo_min,humo_max ! Lowest and highest unoccupied orbital considered.
134   integer :: maxnbndv, maxnbndc
135 
136   integer,allocatable :: lomo_spin(:)     ! Lowest occupied orbital considered for the different spins.
137   integer,allocatable :: homo_spin(:)     ! Highest occupied orbital considered for the different spins.
138   integer,allocatable :: lumo_spin(:)     ! Lowest unoccupied orbital considered for the different spins
139   integer,allocatable :: humo_spin(:)     ! Highest unoccupied orbital considered for the different spins
140   integer,allocatable :: nbndv_spin(:)    ! No. of valence states treated (homo-lomo+1)
141   integer,allocatable :: nbndc_spin(:)    ! No. of conduction states (humo-lumo+1)
142 ! end new
143 
144   integer :: niter             ! No. of iterations for (Haydock|CG).
145   integer :: nkibz, nkbz       ! No. of k-points in the IBZ and BZ (resp.)
146   integer :: nomega            ! No. of frequencies for epsilon.
147   integer :: nq                ! Number of "small" q for optical limit.
148   integer :: nsppol            ! Number of independent spin polarizations.
149   integer :: wtype             ! Option used for dealing with W (see BSE_WTYPE_) flags
150 
151   !Interp@BSE
152   integer :: interp_mode       ! Mode of interpolation
153   integer :: interp_method     ! Method of interpolation
154   integer :: nkibz_interp,nkbz_interp ! Number of points in the interpolated kmesh
155   integer :: nstates_interp    ! Number of states of interpolation
156   integer :: rl_nb             ! Index of the nb in Rohlfing and Louie technique
157 
158   real(dp) :: ecutwfn          ! Cutoff energy for wavefunctions.
159   real(dp) :: ecuteps          ! Cutoff energy for W.
160   real(dp) :: eps_inf          ! Electronic dielectric constant used for the model dielectric function.
161   real(dp) :: mbpt_sciss         ! Scissors energy (used if it absolute value is > tol6)
162   real(dp) :: omegai           ! First omega for epsilon.
163   real(dp) :: omegae           ! Last omega for epsilon (defaults to 10eV)
164   real(dp) :: domega           ! Step of the frequency mesh.
165   real(dp) :: broad            ! Lorentzian Broadening.
166   real(dp) :: ircut            ! Infrared cutoff for transitions
167   real(dp) :: uvcut            ! Ultraviolet cutoff for transitions.
168   real(dp) :: haydock_tol(2)   ! Tolerance for stopping the Haydock algorithm.
169   real(dp) :: cg_tolwfr        ! Tolerance for stopping the CG algorithm
170 
171   !Interp@BSE
172   real(dp) :: interp_m3_width  ! Width of the interpolated M3 method along the diagonal
173 
174   logical :: use_diagonal_Wgg  ! Use diagonal approximation for Wgg.
175   logical :: use_coulomb_term  ! Include W term in the BS Hamiltonian.
176   logical :: have_complex_ene  ! .TRUE. if energies have a non-zero imaginary part.
177 
178   !Interp@BSE
179   logical :: use_interp        ! .TRUE. if we use interpolation technique
180   logical :: prep_interp       ! .TRUE. if we prepare interpolation with ABC
181   logical :: sum_overlaps      ! .TRUE. if making the sum of the overlaps to 1
182   logical :: prt_ncham           ! .TRUE. if we dump the hamiltonian in NetCDF
183 
184   logical :: do_ep_renorm      ! .TRUE. for electron-phonon renormalization of the spectrum
185   logical :: do_lifetime       ! .TRUE. if using elphon lifetime (not yet implemented)
186 
187 !arrays
188   integer :: mg0(3)            ! For each reduced direction gives the max G0 component
189                                ! to account for umklapp processes
190 
191   integer,allocatable :: nreh(:)
192   ! nreh(nsppol)
193   ! Number of resonant electron-hole transitions for each spin.
194 
195   integer,allocatable :: vcks2t(:,:,:,:)
196   ! vcks2t(v,c,ik_bz,spin) gives the transition index associated to (v,c,kbz,spin)
197 
198   !Interp@BSE
199   integer :: interp_kmult(3)   ! Factor to subdivide kmesh sampling
200 
201   integer,allocatable :: nreh_interp(:)
202   ! nreh_interp(nsppol)
203   ! Number of transitions for the interpolated mesh
204 
205   integer,allocatable :: vcks2t_interp(:,:,:,:)
206   ! vcks2t(v,c,ik_bz_dense,spin) : Transition index for the dense kmesh
207 
208   real(dp),allocatable :: q(:,:)           ! Q-points for optical limit (reduced coordinates).
209 
210   complex(dpc),allocatable :: omega(:)
211   ! omega(nomega)
212   ! Frequency mesh for epsilon (including the complex imaginary shift)
213 
214   type(transition),allocatable :: Trans(:,:)
215   ! Trans(max_nreh,nsppol)
216 
217   type(transition),allocatable :: Trans_interp(:,:)
218   ! Transitions for interpolated mesh
219 
220 end type excparam
221 
222  public :: bs_parameters_free
223  public :: print_bs_parameters
224  public :: bsp_calctype2str

m_bs_defs/init_transitions [ Functions ]

[ Top ] [ m_bs_defs ] [ Functions ]

NAME

  init_transitions

FUNCTION

  Main creation method for the transition structured datatype.

INPUTS

  lomo_spin(nsppol)
  humo_spin(nsppol)
  ir_cut,uv_cut
  nkbz=Number of k-points in the BZ.
  nbnds=Maximum number of bands.
  nkibz=Number of k-points in the IBZ.
  nsppol=Number of spins.
  nspinor=Number of spinor components.
  gw_energy
  occ=Occupation factors.
  ktab

OUTPUT

  max_tene=Maximum transition energy.
  nreh(nsppol)=Number of resonant transitions for each spin.

SIDE EFFECTS

  Trans(:,:)
    input:  allocatable array
    output: Trans(max_nreh,nsppol) stores the correspondence t -> (band,kbz,spin) and the transition energy.

SOURCE

550 subroutine init_transitions(Trans,lomo_spin,humo_spin,ir_cut,uv_cut,nkbz,nbnds,nkibz,nsppol,nspinor,gw_energy,occ,ktab,&
551                             minmax_tene,nreh)
552 
553 !Arguments ------------------------------------
554 !scalars
555  integer,intent(in) :: nkbz,nbnds,nkibz,nsppol,nspinor
556  real(dp),intent(in) :: ir_cut,uv_cut
557  real(dp),intent(out) :: minmax_tene(2)
558  type(transition),allocatable,intent(out) :: Trans(:,:)
559 !arrays
560  integer,intent(in) :: lomo_spin(nsppol),humo_spin(nsppol)
561  integer,intent(in) :: ktab(nkbz)
562  integer,intent(out) :: nreh(nsppol)
563  real(dp),intent(in) :: occ(nbnds,nkibz,nsppol)
564  complex(dpc),intent(in) :: gw_energy(nbnds,nkibz,nsppol)
565 
566 !Local variables ------------------------------
567 !scalars
568  integer :: spin,it,ik_bz,ik_ibz,iv,ic,max_occ,sweep,max_nreh,lomo,humo
569  real(dp) :: tene, delta_f,min_tene,max_tene
570  complex(dpc) :: cplx_enet
571  logical :: add_transition
572 
573 !************************************************************************
574 
575  ! Find transitions
576  max_occ=2/(nsppol*nspinor)
577  nreh=0
578  min_tene = -one; max_tene = zero
579  !
580  ! sweep=1 calculats the number of resonants transitions taking into
581  !         account a possible energy cutoff.
582  ! sweep=2 initializes the tables describing the e-h transition.
583  !
584  do sweep=1,2
585    !
586    if (sweep==2) then
587      ! Allocate Trans structure.
588      max_nreh = MAXVAL(nreh)
589      ABI_MALLOC(Trans, (max_nreh,nsppol))
590    end if
591    !
592    do spin=1,nsppol
593      it=0
594      lomo = lomo_spin(spin)
595      humo = humo_spin(spin)
596      do ik_bz=1,nkbz
597        ik_ibz=ktab(ik_bz)
598        !
599        do iv=lomo,humo
600          do ic=lomo,humo
601            delta_f   = ( occ(ic,ik_ibz,spin)-occ(iv,ik_ibz,spin) ) / max_occ
602            cplx_enet = gw_energy(ic,ik_ibz,spin)-gw_energy(iv,ik_ibz,spin)
603            tene = DBLE(cplx_enet)
604 
605            add_transition =                      &
606 &             (tene > tol12) .and.               &  ! Resonant transition.
607 &             ( ABS(delta_f) > tol12) .and.      &  ! c-v transition.
608 &             (tene < uv_cut .and. tene > ir_cut)   ! Energy cutoff.
609 
610            if (add_transition) then
611              it = it + 1
612              max_tene = MAX(max_tene, tene)
613              min_tene = MAX(min_tene, tene)
614            end if
615            if (add_transition.and.sweep==2) then
616              Trans(it,spin)%k  = ik_bz
617              Trans(it,spin)%v  = iv
618              Trans(it,spin)%c  = ic
619              Trans(it,spin)%en = cplx_enet
620            end if
621 
622          end do
623        end do
624      end do ! ik_bz
625      ! Save number of transitions for this spin.
626      if (sweep==1) nreh(spin) = it
627    end do ! spin
628    !
629  end do ! sweep
630 
631  minmax_tene = [min_tene, max_tene]
632 
633 end subroutine init_transitions

m_bs_defs/print_bs_files [ Functions ]

[ Top ] [ m_bs_defs ] [ Functions ]

NAME

  print_bs_files

FUNCTION

  Printout of the content of the excfiles structure.

INPUTS

  BS_files<excfiles>=An object of type excfile storing the filenames used in the Bethe-Salpeter code.
  [unit]=Unit number for output
  [prtvol]=Verbosity level
  [mode_paral]=Either "COLL" or "PERS"
  [header]=String to be printed as header for additional info.

OUTPUT

  Only printing.

SOURCE

737 subroutine print_bs_files(BS_files,header,unit,mode_paral,prtvol)
738 
739 !Arguments ------------------------------------
740  class(excfiles),intent(in) :: BS_files
741  integer,optional,intent(in) :: unit,prtvol
742  character(len=4),optional,intent(in) :: mode_paral
743  character(len=*),optional,intent(in) :: header
744 
745 !Local variables ------------------------------
746 !scalars
747  integer :: my_unt,my_prtvol
748  character(len=4) :: my_mode
749  character(len=500) :: msg
750 ! *********************************************************************
751 
752  !@excfiles
753  my_unt   =std_out; if (PRESENT(unit      )) my_unt   =unit
754  my_prtvol=0      ; if (PRESENT(prtvol    )) my_prtvol=prtvol
755  my_mode  ='COLL' ; if (PRESENT(mode_paral)) my_mode  =mode_paral
756 
757  msg=' ==== Files used for the Bethe-Salpeter calculation  ==== '
758  if (PRESENT(header)) msg=' ==== '//TRIM(ADJUSTL(header))//' ==== '
759  call wrtout(my_unt,msg,my_mode)
760 
761  if (BS_files%in_hreso /= BSE_NOFILE) then
762    call wrtout(my_unt," Resonant block will be read from: "//trim(BS_files%in_hreso),my_mode)
763  end if
764 
765  if (BS_files%in_hcoup /= BSE_NOFILE) then
766    call wrtout(my_unt," Coupling block will be read from: "//trim(BS_files%in_hcoup),my_mode)
767  end if
768 
769  if (BS_files%in_eig /= BSE_NOFILE) then
770    call wrtout(my_unt," BS eigenstates will be read from: "//trim(BS_files%in_eig),my_mode)
771  end if
772 
773  if (BS_files%in_haydock_basename /= BSE_NOFILE) then
774    call wrtout(my_unt," Haydock restart files have basename: "//trim(BS_files%in_haydock_basename),my_mode)
775  end if
776 
777 end subroutine print_bs_files

m_bs_defs/print_bs_parameters [ Functions ]

[ Top ] [ m_bs_defs ] [ Functions ]

NAME

  print_bs_parameters

FUNCTION

  Printout of the parameters used for the BS calculation.

INPUTS

  p<excparam>=Datatype storing the parameters of the Bethe-Salpeter calculation.

OUTPUT

  Only printing.

SOURCE

329 subroutine print_bs_parameters(BSp, header, unit, mode_paral, prtvol)
330 
331 !Arguments ------------------------------------
332 !scalars
333  class(excparam),intent(in) :: BSp
334  integer,optional,intent(in) :: unit,prtvol
335  character(len=4),optional,intent(in) :: mode_paral
336  character(len=*),optional,intent(in) :: header
337 
338 !Local variables ------------------------------
339 !scalars
340  integer :: my_unt,my_prtvol,iq,ii,spin
341  character(len=4) :: my_mode
342  character(len=500) :: msg
343 
344 ! *********************************************************************
345 
346  my_unt   =std_out; if (PRESENT(unit      )) my_unt   =unit
347  my_prtvol=0      ; if (PRESENT(prtvol    )) my_prtvol=prtvol
348  my_mode  ='COLL' ; if (PRESENT(mode_paral)) my_mode  =mode_paral
349 
350  msg=' ==== Parameters of the Bethe-Salpeter run ==== '
351  if (PRESENT(header)) msg=' ==== '//TRIM(ADJUSTL(header))//' ==== '
352  call wrtout(my_unt,msg,my_mode)
353 
354  select case (Bsp%algorithm)
355  case (BSE_ALGO_NONE)
356    msg = " Algorithm: Build Hamiltonian but skip the calculation of the spectrum."
357  case (BSE_ALGO_DDIAGO)
358    msg = " Algorithm: Direct diagonalization."
359  case (BSE_ALGO_HAYDOCK)
360    msg = " Algorithm: Haydock technique."
361  case (BSE_ALGO_CG)
362    msg = " Algorithm: Conjugate gradient."
363  case default
364    msg = " Algorithm: Unknown!."
365  end select
366  call wrtout(my_unt,msg,my_mode)
367 
368  write(msg,'(4(a,i0,a))')&
369   ' Dimension of the v, W matrices,  npweps  = ',BSp%npweps,ch10,&
370   ' Cutoff for the wavefunctions,    npwwfn  = ',BSp%npwwfn,ch10,&
371   ' Number of k-points in the IBZ,   nkibz   = ',BSp%nkibz,ch10,&
372   ' Highest empty band included,     nband   = ',BSp%nbnds,""
373  call wrtout(my_unt,msg,my_mode)
374 
375  do spin=1,Bsp%nsppol
376    msg = " === Spin UP ==="; if (spin == 2) msg = " === Spin DOWN ==="
377    call wrtout(my_unt,msg,my_mode)
378    write(msg,'(5(a,i0,a))')&
379     ' Number of resonant transitions          ',BSp%nreh(spin),ch10,&
380     ' Lowest occupied state                   ',BSp%lomo_spin(spin),ch10,&
381     ' Highest occupied state                  ',BSp%homo_spin(spin),ch10,&
382     ' Lowest unoccupied state                 ',BSp%lumo_spin(spin),ch10,&
383     ' Highest unoccupied state                ',BSp%nbnds,""
384 !    ' Number of valence bands                 ',BSp%nbndv,ch10,&
385 !    ' Number of conduction bands              ',BSp%nbndc,""
386    call wrtout(my_unt,msg,my_mode)
387  end do
388 
389  write(msg,'(3(a,f6.2,a),a,f6.2)')&
390   ' Minimum frequency [eV]           Emin    = ',BSp%omegai*Ha_eV,ch10,&
391   ' Maximum frequency [eV]           Emax    = ',BSp%omegae*Ha_eV,ch10,&
392   ' Frequency step [eV]              dE      = ',BSp%domega*Ha_eV,ch10,&
393   ' Lorentzian broadening [eV]       eta     = ',BSp%broad*Ha_eV
394  call wrtout(my_unt,msg,my_mode)
395 
396  ! Calculation type
397  call bsp_calctype2str(Bsp,msg)
398  call wrtout(my_unt,msg,my_mode)
399 
400  if (ABS(Bsp%mbpt_sciss)>tol6) then
401    write(msg,'(a,f5.2)')" Scissors operator energy [eV] =         ",Bsp%mbpt_sciss*Ha_eV
402    call wrtout(my_unt,msg,my_mode)
403  end if
404 
405  msg=' Local fields effects (v term) excluded'
406  if (BSp%exchange_term>0) msg=' Local fields effects (v term) included'
407  call wrtout(my_unt,msg,my_mode)
408 
409  msg=' Excitonic effects (W term) excluded'
410  if (BSp%use_coulomb_term) msg=' Excitonic effects (W term) included'
411  call wrtout(my_unt,msg,my_mode)
412 
413  if (BSp%use_coulomb_term) then
414    msg=" Full W_GG' included"
415    if (BSp%use_diagonal_Wgg) msg=' Only diagonal term W_GG included'
416    call wrtout(my_unt,msg,my_mode)
417    if (BSp%wtype==BSE_WTYPE_FROM_SCR) then
418      call wrtout(my_unt," W is read from an external SCR file",my_mode)
419    end if
420    if (BSp%wtype==BSE_WTYPE_FROM_MDL) then
421      call wrtout(my_unt," W is approximated with the model dielectric function",my_mode)
422    end if
423  end if
424 
425  msg=' Resonant-only calculation (Hermitian case)'
426  if (BSp%use_coupling>0) msg=' Resonant + Coupling calculation'
427  call wrtout(my_unt,msg,my_mode)
428 
429  if(Bsp%use_interp) then
430    call wrtout(my_unt,' Interpolation technique used',my_mode)
431  end if
432 
433  if(Bsp%use_interp) then
434    select case (Bsp%interp_mode)
435    case (1)
436      msg = ' Interpolation using WFK on the dense mesh'
437    case (2)
438      msg = ' Interpolation using WFK on the dense mesh + ABC divergence'
439    case (3)
440      msg = ' Interpolation using WFK on the dense mesh + ABC divergence along diagonal'
441    case (4)
442      msg = ' Interpolation using WFK on the dense mesh'
443    case default
444      msg = ' Unknown interpolation technique'
445    end select
446    call wrtout(my_unt,msg,my_mode)
447 
448    if(BSp%prep_interp) then
449      call wrtout(my_unt,' Prepare interpolation technique with ABC',my_mode)
450    end if
451 
452    if(BSp%interp_method == BSE_INTERP_YG) then
453      write(msg,'(a)') " Use Y. Gillet interpolation with 8 neighbours"
454      call wrtout(my_unt, msg, my_mode)
455    else if(BSP%interp_method == BSE_INTERP_RL2) then
456      write(msg,'(a)') " Use only 2 neighbours to interpolate linearly (Debug mode)"
457      call wrtout(my_unt, msg, my_mode)
458    else if(BSp%interp_method == BSE_INTERP_RL) then
459      write(msg,'(a,i0)') " Use Rohlfing and Louie with nb = ",BSp%rl_nb
460      call wrtout(my_unt, msg, my_mode)
461    end if
462 
463    if(BSp%sum_overlaps) then
464      call wrtout(my_unt, " Summing overlaps to 1 in the interpolation",my_mode)
465    end if
466  end if
467 
468  write(msg,'(a)')ch10
469  call wrtout(my_unt,msg,my_mode)
470 
471  call wrtout(my_unt,' Calculating epsilon_Macro(q-->0,w), along the following directions:',my_mode)
472  do iq=1,BSp%nq
473    write(msg,'(a,3f10.6,2a)')' q = (',(BSp%q(ii,iq),ii=1,3),  ') [r.l.u.]'
474    call wrtout(my_unt,msg,my_mode)
475  end do
476 
477  !TODO
478  !Add file sizes and size of the buffer used for the matrix.
479 
480 end subroutine print_bs_parameters

m_bs_defs/repr_1trans [ Functions ]

[ Top ] [ m_bs_defs ] [ Functions ]

NAME

  repr_1trans

FUNCTION

  Returns a string with info on the (k,v,c) transition.

INPUTS

  Trans<transition>=structure datatype containing indececes and info on the optical transition.
  [prtvol]=Verbosity level. Defaults to 0.

OUTPUT

  str(len=500)=The string representing the transition.

SOURCE

654 pure function repr_1trans(Trans, prtvol) result(str)
655 
656 !Arguments ------------------------------------
657  class(transition),intent(in) :: Trans
658  integer,optional,intent(in) :: prtvol
659  character(len=500) :: str
660 
661 !Local variables ------------------------------
662 !scalars
663  integer :: my_prtvol
664 
665 !************************************************************************
666 
667  my_prtvol=0; if (PRESENT(prtvol)) my_prtvol=prtvol
668 
669  if (my_prtvol==0) then
670    write(str,'(3(a,i3))')" k= ",Trans%k," v= ",Trans%v," c= ",Trans%c
671  else
672    write(str,'(3(a,i3),a,2f6.2)')" k= ",Trans%k," v= ",Trans%v," c= ",Trans%c," ene= ",Trans%en*Ha_eV
673  end if
674 
675 end function repr_1trans

m_bs_defs/repr_2trans [ Functions ]

[ Top ] [ m_bs_defs ] [ Functions ]

NAME

  repr_2trans

FUNCTION

  Returns a string with info on two transitions

INPUTS

  Trans1, Trans2<transition>=structure datatypes containing indececes and info on the optical transitions
  [prtvol]=Verbosity level. Defaults to 0.

OUTPUT

  string(len=500)=The string representing the transition.

SOURCE

696 pure function repr_2trans(Trans1,Trans2,prtvol) result(string)
697 
698 !Arguments ------------------------------------
699 !scalars
700  integer,optional,intent(in) :: prtvol
701  character(len=500) :: string
702  type(transition),intent(in) :: Trans1,Trans2
703 
704 !Local variables ------------------------------
705 !scalars
706  integer :: my_prtvol
707 
708 !************************************************************************
709 
710  my_prtvol=0; if (PRESENT(prtvol)) my_prtvol=prtvol
711  string = repr_1trans(Trans1,my_prtvol)//" | "//trim(repr_1trans(Trans2,my_prtvol))
712 
713 end function repr_2trans

m_bs_defs/transition [ Types ]

[ Top ] [ m_bs_defs ] [ Types ]

NAME

  transition

FUNCTION

  The transition derived data type is used to store the correspondence
  between the transition index and the set of quantum numbers (ik_bz,v,c)
  The energy of the transition is stored as well.

SOURCE

79  type,public :: transition
80    integer :: k=0               ! Index of the k-point in the BZ
81    integer :: v=0               ! Valence band index.
82    integer :: c=0               ! Conduction band index.
83    complex(dpc) :: en=huge(one) ! Transition energy
84  end type transition
85 
86  public :: init_transitions     ! Main creation method.
87  public :: repr_trans           ! Returns a string representing the transition or a couple of transitions.