TABLE OF CONTENTS


ABINIT/m_gwls_polarisability [ Modules ]

[ Top ] [ Modules ]

NAME

 m_gwls_polarisability

FUNCTION

  .

COPYRIGHT

 Copyright (C) 2009-2018 ABINIT group (JLJ, BR, MC)
 This file is distributed under the terms of the
 GNU General Public License, see ~abinit/COPYING
 or http://www.gnu.org/copyleft/gpl.txt .

PARENTS

CHILDREN

SOURCE

21 #if defined HAVE_CONFIG_H
22 #include "config.h"
23 #endif
24 
25 #include "abi_common.h"
26 
27 
28 module m_gwls_polarisability
29 ! local modules
30 use m_gwls_utility
31 use m_gwls_wf
32 use m_gwls_valenceWavefunctions
33 use m_gwls_hamiltonian
34 use m_gwls_lineqsolver
35 
36 ! abinit modules
37 use defs_basis
38 use m_errors
39 use m_abicore
40 use m_bandfft_kpt
41 
42 use m_time,      only : timab
43 
44 implicit none
45 save
46 private

m_hamiltonian/epsilon_k [ Functions ]

[ Top ] [ m_hamiltonian ] [ Functions ]

NAME

  epsilon_k

FUNCTION

  .

INPUTS

OUTPUT

PARENTS

      gwls_polarisability

CHILDREN

      epsilon_k

SOURCE

679 subroutine epsilon_k(psi_out,psi_in,omega)
680 
681 
682 !This section has been created automatically by the script Abilint (TD).
683 !Do not modify the following lines by hand.
684 #undef ABI_FUNC
685 #define ABI_FUNC 'epsilon_k'
686 !End of the abilint section
687 
688 implicit none
689 
690 real(dp), intent(out) :: psi_out(2,npw_k)
691 real(dp), intent(in)  :: psi_in(2,npw_k), omega(2)
692 
693 ! *************************************************************************
694 
695 psi_out = psi_in
696 call sqrt_vc_k(psi_out)
697 call Pk(psi_out,omega)
698 call sqrt_vc_k(psi_out)
699 
700 psi_out = psi_in - psi_out
701 end subroutine epsilon_k

m_hamiltonian/matrix_function_epsilon_k [ Functions ]

[ Top ] [ m_hamiltonian ] [ Functions ]

NAME

  matrix_function_epsilon_k

FUNCTION

  .

INPUTS

OUTPUT

PARENTS

CHILDREN

      epsilon_k

SOURCE

762 subroutine matrix_function_epsilon_k(vector_out,vector_in,Hsize)
763 !----------------------------------------------------------------------------------------------------
764 ! This function is a simple wrapper around epsilon_k to be fed to the Lanczos
765 ! algorithm.
766 !----------------------------------------------------------------------------------------------------
767 
768 !This section has been created automatically by the script Abilint (TD).
769 !Do not modify the following lines by hand.
770 #undef ABI_FUNC
771 #define ABI_FUNC 'matrix_function_epsilon_k'
772 !End of the abilint section
773 
774 implicit none
775 integer,      intent(in)  :: Hsize
776 complex(dpc), intent(out) :: vector_out(Hsize)
777 complex(dpc), intent(in)  :: vector_in(Hsize)
778 
779 
780 ! local variables
781 real(dp)  :: psik (2,npw_k)
782 real(dp)  :: psik2(2,npw_k)
783 
784 ! *************************************************************************
785 
786 ! convert from one format to the other
787 psik(1,:) = dble (vector_in(:))
788 psik(2,:) = dimag(vector_in(:))
789 
790 ! act on vector
791 
792 
793 call epsilon_k(psik2 ,psik, matrix_function_omega)
794 
795 ! convert back
796 vector_out = cmplx_1*psik2(1,:)+cmplx_i*psik2(2,:)
797 
798 end subroutine matrix_function_epsilon_k

m_hamiltonian/Pk [ Functions ]

[ Top ] [ m_hamiltonian ] [ Functions ]

NAME

  Pk

FUNCTION

  .

INPUTS

OUTPUT

PARENTS

      gwls_polarisability

CHILDREN

      epsilon_k

SOURCE

 91 subroutine Pk(psi_inout,omega)
 92 !===============================================================================
 93 ! 
 94 ! This routine applies the polarizability operator to an arbitrary state psi_inout.
 95 !
 96 !
 97 ! A note about parallelism: 
 98 ! -------------------------
 99 !  The input/output is in "linear algebra" configuration, which is to say
100 !  that ALL processors have a fraction of the G-vectors for this state. Internally,
101 !  this routine will parallelise over bands and FFT, thus using the "FFT" 
102 !  configuration of the data. For more information, see the lobpcgwf.F90, and 
103 !  the article by F. Bottin et al.
104 !===============================================================================
105 
106 !This section has been created automatically by the script Abilint (TD).
107 !Do not modify the following lines by hand.
108 #undef ABI_FUNC
109 #define ABI_FUNC 'Pk'
110 !End of the abilint section
111 
112 implicit none
113 
114 real(dp), intent(inout) :: psi_inout(2,npw_k)
115 real(dp), intent(in)  :: omega(2)
116 
117 logical :: omega_imaginary
118 
119 integer :: v, mb, iblk
120 
121 real(dp):: norm_omega
122 real(dp), allocatable ::   psik(:,:)
123 real(dp), allocatable ::   psik_alltoall(:,:),    psik_wrk_alltoall(:,:)
124 real(dp), allocatable ::   psik_in_alltoall(:,:), psik_tmp_alltoall(:,:)
125 
126 real(dp), allocatable ::   psik_ext(:,:), psik_ext_alltoall(:,:)
127 
128 
129 real(dp), allocatable ::   psir(:,:,:,:), psir_ext(:,:,:,:) 
130 
131 integer         :: cplex
132 integer :: recy_i
133 
134 
135 integer      :: mpi_band_rank
136 
137 real(dp) ::  list_SQMR_frequencies(2)
138 real(dp) ::  list_QMR_frequencies(2,2)
139 
140 
141 integer,  save ::  icounter = 0
142 real(dp), save ::  total_time1, total_time2, total_time
143 
144 
145 integer :: num_op_v, i_op_v, case_op_v
146 real(dp):: factor_op_v 
147 real(dp):: lbda
148 real(dp):: zz(2)
149 
150 character(len=500) :: message
151 
152 real(dp) :: tsec(2)
153 integer :: GWLS_TIMAB, OPTION_TIMAB
154 
155 ! *************************************************************************
156 
157 GWLS_TIMAB   = 1524
158 OPTION_TIMAB = 1
159 call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
160 
161 
162 
163 icounter = icounter + 1
164 call cpu_time(total_time1)
165 
166 
167 !========================================
168 ! Allocate work arrays and define 
169 ! important parameters
170 !========================================
171 GWLS_TIMAB   = 1525
172 OPTION_TIMAB = 1
173 call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
174 
175 
176 cplex  = 2 ! complex potential
177 
178 mpi_band_rank    = mpi_enreg%me_band
179 
180 ABI_ALLOCATE(psik,                (2,npw_kb))
181 ABI_ALLOCATE(psik_alltoall,       (2,npw_g))
182 ABI_ALLOCATE(psik_wrk_alltoall,   (2,npw_g))
183 ABI_ALLOCATE(psik_tmp_alltoall,   (2,npw_g))
184 ABI_ALLOCATE(psik_in_alltoall,    (2,npw_g))
185 
186 ABI_ALLOCATE(psir,    (2,n4,n5,n6))
187 ABI_ALLOCATE(psir_ext,(2,n4,n5,n6))
188 
189 
190 OPTION_TIMAB = 2
191 call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
192 
193 
194 !--------------------------------------------------------------------------------
195 ! 
196 ! The polarizability acting on a state | PSI > is given by
197 !
198 !     Pk | PSI >  = 2 sum_{v} | h_v^* phi_v >    ( factor of 2 comes from sum on spin)
199 !
200 !        | h_v >  = Pc . OPERATOR_v . Pc | PSI^* phi_v >
201 !
202 !     There are multiple cases to consider:
203 !
204 !     CASE:
205 !                 1)  |omega| = 0
206 !                                 OPERATOR_v =  1/[H-ev]
207 !                                 prefactor  = -4
208 !
209 !                 2)   omega  =  i lbda (imaginary)
210 !                                 OPERATOR_v =   [H-ev]/(lbda^2+[H-ev]^2)
211 !                                 prefactor  = -4
212 !
213 !                 3)   omega  =    lbda (real) (USE SQMR)
214 !                                 OPERATOR_v =  { 1/[H-ev+lbda]+ 1/[H-ev-lbda] }
215 !                                 prefactor  = -2
216 !
217 !                 4)   omega  =    lbda (real) (USE QMR)
218 !                                 OPERATOR_v =  { 1/[H-ev+lbda]+ 1/[H-ev-lbda] }
219 !                                 prefactor  = -2
220 !
221 ! It simplifies the code below to systematize the algorithm.
222 !
223 !--------------------------------------------------------------------------------
224 
225 ! Check which part of omega is non-zero. Default is that omega is real.
226 if (abs(omega(2)) < 1.0d-12) then
227   omega_imaginary=.false.
228   norm_omega     = omega(1)
229 
230   elseif (abs(omega(1)) < 1.0d-12 .and. abs(omega(2)) > 1.0d-12) then
231   omega_imaginary = .true.
232   norm_omega      = omega(2)
233 
234 else
235   write(message,"(a,es16.8,3a)")&
236     "omega=",omega,",",ch10,&
237     "but either it's real or imaginary part need to be 0 for the polarisability routine to work."
238   MSG_ERROR(message)
239 end if
240 
241 
242 !-----------------------------------------------------------------
243 ! I) Prepare global values depending on the CASE being considered
244 !-----------------------------------------------------------------
245 
246 if (norm_omega < 1.0D-12 ) then
247   case_op_v = 1
248   num_op_v  = 1
249   factor_op_v  = -4.0_dp
250 
251 else if (omega_imaginary) then
252   case_op_v = 2
253   num_op_v  = 1
254   factor_op_v  = -4.0_dp
255 
256 else if( .not. activate_inf_shift_poles) then
257   case_op_v = 3
258   num_op_v  = 2
259   factor_op_v  = -2.0_dp
260 
261 else 
262   case_op_v = 4
263   num_op_v  = 2
264   factor_op_v  = -2.0_dp
265 
266   inf_shift_poles = dtset%zcut
267 
268 
269   write(message,*) " inf_shift_poles = ",inf_shift_poles
270   call wrtout(std_out,message,'COLL')
271 end if
272 
273 
274 write(message,10)" "
275 call wrtout(std_out,message,'COLL')
276 write(message,10) "     Pk: applying the polarizability on states"
277 call wrtout(std_out,message,'COLL')
278 write(message,10) "     =============================================================="
279 call wrtout(std_out,message,'COLL')
280 write(message,12) "     CASE : ",case_op_v
281 call wrtout(std_out,message,'COLL')
282 
283 
284 
285 !-----------------------------------------------------------------
286 ! II) copy conjugate of initial wavefunction in local array,
287 !     and set inout array to zero. Each FFT row of processors
288 !     must have a copy of the initial wavefunction in FFT 
289 !     configuration!
290 !-----------------------------------------------------------------
291 call cpu_time(time1)
292 
293 GWLS_TIMAB   = 1526
294 OPTION_TIMAB = 1
295 call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
296 
297 
298 ABI_ALLOCATE(psik_ext,(2,npw_kb))
299 ABI_ALLOCATE(psik_ext_alltoall,(2,npw_g))
300 
301 ! fill the array psik_ext with copies of the external state
302 do mb = 1, blocksize
303 psik_ext(:,(mb-1)*npw_k+1:mb*npw_k)   = psi_inout(:,:)
304 end do
305 
306 ! change configuration of the data, from LA to FFT
307 call wf_block_distribute(psik_ext,  psik_ext_alltoall,1) ! LA -> FFT
308 ! Now every row of FFT processors has a copy of the external state.
309 
310 ! Copy the external state to the real space format, appropriate for real space products to be 
311 ! used later.
312 
313 call g_to_r(psir_ext,psik_ext_alltoall)
314 psir_ext(2,:,:,:) = -psir_ext(2,:,:,:)
315 
316 
317 ! Don't need these arrays anymore...
318 ABI_DEALLOCATE(psik_ext)
319 ABI_DEALLOCATE(psik_ext_alltoall)
320 
321 OPTION_TIMAB = 2
322 call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
323 
324 call cpu_time(time2)
325 time_fft    = time_fft + time2-time1
326 counter_fft = counter_fft+1 
327 
328 ! set external state to zero, ready to start cumulating the answer
329 psi_inout = zero
330 
331 !-----------------------------------------------------------------
332 ! III) Iterate on all valence bands
333 !-----------------------------------------------------------------
334 
335 ! Loop on all blocks of eigenstates
336 do iblk = 1, nbdblock
337 
338 
339 ! What is the valence band index for this block and this row of FFT processors? It is not clear from the
340 ! code in lobpcgwf.F90; I'm going to *guess*.
341 
342 v = (iblk-1)*blocksize + mpi_band_rank + 1 ! CAREFUL! This is a guess. Revisit this if code doesn't work as intended. 
343 
344 
345 !Solving of Sternheiner equation
346 write(message,12) "          band            :", v
347 call wrtout(std_out,message,'COLL')
348 write(message,14) "          eigenvalue (Ha) :  ",eig(v)
349 call wrtout(std_out,message,'COLL')
350 write(message,14) "          Re[omega]  (Ha) :  ",omega(1)
351 call wrtout(std_out,message,'COLL')
352 write(message,14) "          Im[omega]  (Ha) :  ",omega(2)
353 call wrtout(std_out,message,'COLL')
354 
355 !-----------------------------------------------------------------
356 ! IV) prepare some arrays, if they are needed
357 !-----------------------------------------------------------------
358 if      (case_op_v == 3) then
359 
360   list_SQMR_frequencies(1) = eig(v) - norm_omega
361   list_SQMR_frequencies(2) = eig(v) + norm_omega
362 
363 else if (case_op_v == 4) then
364   list_QMR_frequencies(:,1) = (/eig(v)-norm_omega,-inf_shift_poles/)
365   list_QMR_frequencies(:,2) = (/eig(v)+norm_omega, inf_shift_poles/)
366 end if
367 
368 
369 !-----------------------------------------------------------------
370 ! V) Compute the real-space product of the input wavefunction 
371 !    with the valence wavefunction.
372 !-----------------------------------------------------------------
373 ! Unfortunately, the input wavefunctions will be FFT-transformed k-> r nbandv times
374 ! because fourwf cannot multiply a real-space potential with a real-space wavefunction!
375 call cpu_time(time1)
376 
377 GWLS_TIMAB   = 1527
378 OPTION_TIMAB = 1
379 call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
380 
381 call gr_to_g(psik_in_alltoall,psir_ext,valence_wavefunctions_FFT(:,:,iblk))
382 
383 OPTION_TIMAB = 2
384 call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
385 
386 
387 call cpu_time(time2)
388 time_fft    = time_fft + time2-time1
389 counter_fft = counter_fft+1 
390 
391 !-----------------------------------------------------------------
392 ! VI) Project out to conduction space
393 !-----------------------------------------------------------------
394 call cpu_time(time1)
395 
396 GWLS_TIMAB   = 1528
397 OPTION_TIMAB = 1
398 call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
399 
400 !call pc_k(psik_in)
401 call pc_k_valence_kernel(psik_in_alltoall)
402 
403 OPTION_TIMAB = 2
404 call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
405 
406 call cpu_time(time2)
407 time_proj   = time_proj + time2-time1
408 counter_proj= counter_proj+1 
409 
410 
411 !-----------------------------------------------------------------
412 ! VII) Loop on potential valence operators,
413 !-----------------------------------------------------------------
414 do i_op_v = 1, num_op_v
415 
416 if      (case_op_v == 1) then
417 
418   ! frequency is zero, operator to apply is 1/[H-ev]
419   call cpu_time(time1)
420   GWLS_TIMAB   = 1529
421   OPTION_TIMAB = 1
422   call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
423 
424   call sqmr(psik_in_alltoall,psik_tmp_alltoall,eig(v),1)
425 
426   OPTION_TIMAB = 2
427   call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
428 
429 
430   call cpu_time(time2)
431   time_sqmr   = time_sqmr+ time2-time1
432   counter_sqmr= counter_sqmr+1 
433 
434   ! If we are constructing the $\hat \epsilon(i\omega = 0)$ matrix (and the Lanczos basis at the same time),
435   ! keep the Sternheimer solutions for use in the projected Sternheimer section (in LA configuration).
436   if(write_solution .and. ((iblk-1)*blocksize < nbandv)) then
437     call wf_block_distribute(psik, psik_tmp_alltoall, 2) ! FFT -> LA
438     do mb=1,blocksize
439     v = (iblk-1)*blocksize+mb
440     if(v <= nbandv) then
441       if(dtset%gwls_recycle == 1) then
442         Sternheimer_solutions_zero(:,:,index_solution,v) = psik(:,(mb-1)*npw_k+1:mb*npw_k)
443       end if
444       if(dtset%gwls_recycle == 2) then
445         recy_i = (index_solution-1)*nbandv + v
446         !BUG : On petrus, NAG 5.3.1 + OpenMPI 1.6.2 cause read(...,rec=i) to read the data written by write(...,rec=i+1). 
447         !Workaround compatible only with nag : write(recy_unit,rec=recy_i+1).
448         write(recy_unit,rec=recy_i) psik(:,(mb-1)*npw_k+1:mb*npw_k)
449       end if
450     end if
451     end do
452   end if
453 
454 else if (case_op_v == 2) then
455 
456   ! frequency purely imaginary, operator to apply is 
457   ! [H-ev]/(lbda^2+[H-ev]^2)
458   call cpu_time(time1)
459 
460   GWLS_TIMAB   = 1533
461   OPTION_TIMAB = 1
462   call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
463 
464   psik_wrk_alltoall = psik_in_alltoall
465   call Hpsik(psik_wrk_alltoall,eig(v))
466 
467   OPTION_TIMAB = 2
468   call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
469 
470 
471   call cpu_time(time2)
472   time_H    = time_H + time2-time1
473   counter_H = counter_H+1 
474 
475   call cpu_time(time1)
476 
477   GWLS_TIMAB   = 1530
478   OPTION_TIMAB = 1
479   call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
480 
481   call sqmr(psik_wrk_alltoall,psik_tmp_alltoall,eig(v),0,norm_omega,omega_imaginary)
482 
483   OPTION_TIMAB = 2
484   call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
485 
486 
487   call cpu_time(time2)
488   time_sqmr   = time_sqmr+ time2-time1
489   counter_sqmr= counter_sqmr+1 
490 
491 else if (case_op_v == 3) then
492 
493   ! frequency purely real, operator to apply is 
494   !        1/[H-ev +/- lbda]
495   !        TREATED WITH SQMR
496 
497 
498   lbda = list_SQMR_frequencies(i_op_v)
499   call cpu_time(time1)
500 
501   GWLS_TIMAB   = 1531
502   OPTION_TIMAB = 1
503   call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
504 
505   call sqmr(psik_in_alltoall,psik_tmp_alltoall,lbda,1)
506 
507   OPTION_TIMAB = 2
508   call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
509 
510 
511 
512   call cpu_time(time2)
513   time_sqmr   = time_sqmr+ time2-time1
514   counter_sqmr= counter_sqmr+1 
515 
516 else if (case_op_v == 4) then
517   ! frequency purely real, operator to apply is 
518   !        1/[H-ev +/- lbda]
519   !        TREATED WITH QMR
520 
521   zz(:) = list_QMR_frequencies(:,i_op_v)
522 
523   call cpu_time(time1)
524   GWLS_TIMAB   = 1532
525   OPTION_TIMAB = 1
526   call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
527 
528   call qmr(psik_in_alltoall,psik_tmp_alltoall,zz) !,0)
529 
530   OPTION_TIMAB = 2
531   call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
532 
533 
534   call cpu_time(time2)
535   time_sqmr   = time_sqmr+ time2-time1
536   counter_sqmr= counter_sqmr+1 
537 
538 end if
539 !-----------------------------------------------------------------
540 ! VIII) Project on conduction states
541 !-----------------------------------------------------------------
542 call cpu_time(time1)
543 GWLS_TIMAB   = 1528
544 OPTION_TIMAB = 1
545 call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
546 
547 call pc_k_valence_kernel(psik_tmp_alltoall)
548 
549 OPTION_TIMAB = 2
550 call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
551 
552 
553 call cpu_time(time2)
554 time_proj   = time_proj + time2-time1
555 counter_proj= counter_proj+1 
556 
557 !-----------------------------------------------------------------
558 ! IX) Conjugate result, and express in denpot format
559 !-----------------------------------------------------------------
560 
561 call cpu_time(time1)
562 
563 GWLS_TIMAB   = 1526
564 OPTION_TIMAB = 1
565 call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
566 
567 
568 call g_to_r(psir,psik_tmp_alltoall)
569 psir(2,:,:,:) = -psir(2,:,:,:)
570 
571 
572 OPTION_TIMAB = 2
573 call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
574 
575 call cpu_time(time2)
576 time_fft    = time_fft + time2-time1
577 counter_fft = counter_fft+1 
578 
579 !-----------------------------------------------------------------
580 ! X) Multiply by valence state in real space 
581 !-----------------------------------------------------------------
582 call cpu_time(time1)
583 GWLS_TIMAB   = 1527
584 OPTION_TIMAB = 1
585 call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
586 
587 call gr_to_g(psik_alltoall,psir,valence_wavefunctions_FFT(:,:,iblk))
588 
589 
590 OPTION_TIMAB = 2
591 call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
592 
593 
594 call cpu_time(time2)
595 time_fft    = time_fft + time2-time1
596 counter_fft = counter_fft+1 
597 
598 !-----------------------------------------------------------------
599 ! XI) Return to LA configuration, and cumulate the sum
600 !-----------------------------------------------------------------
601 call wf_block_distribute(psik,  psik_alltoall,2) ! FFT -> LA
602 
603 do mb = 1, blocksize
604 
605 v = (iblk-1)*blocksize + mb
606 
607 if (v <= nbandv) then
608   ! only add contributions from valence
609   psi_inout(:,:) = psi_inout(:,:) + psik(:,(mb-1)*npw_k+1:mb*npw_k)
610 end if
611 
612 end do
613 
614 
615 end do ! i_op_v
616 
617 end do ! iblk
618 
619 
620 !-----------------------------------------------------------------
621 ! XII) account for prefactor
622 !-----------------------------------------------------------------
623 psi_inout = factor_op_v*psi_inout
624 
625 
626 GWLS_TIMAB   = 1525
627 OPTION_TIMAB = 1
628 call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
629 
630 
631 ABI_DEALLOCATE(psik)
632 ABI_DEALLOCATE(psik_alltoall)
633 ABI_DEALLOCATE(psik_wrk_alltoall)
634 ABI_DEALLOCATE(psik_tmp_alltoall)
635 ABI_DEALLOCATE(psik_in_alltoall)
636 
637 ABI_DEALLOCATE(psir)
638 ABI_DEALLOCATE(psir_ext)
639 
640 OPTION_TIMAB = 2
641 call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
642 
643 
644 call cpu_time(total_time2)
645 
646 total_time = total_time + total_time2 - total_time1
647 
648 
649 GWLS_TIMAB   = 1524
650 OPTION_TIMAB = 2
651 call timab(GWLS_TIMAB,OPTION_TIMAB,tsec)
652 
653 10 format(A)
654 12 format(A,I5)
655 14 format(A,F24.16)
656 
657 end subroutine Pk

m_hamiltonian/set_dielectric_function_frequency [ Functions ]

[ Top ] [ m_hamiltonian ] [ Functions ]

NAME

  set_dielectric_function_frequency

FUNCTION

  .

INPUTS

OUTPUT

PARENTS

      gwls_ComputeCorrelationEnergy,gwls_ComputePoles,gwls_GenerateEpsilon

CHILDREN

      epsilon_k

SOURCE

723 subroutine set_dielectric_function_frequency(omega)
724 !----------------------------------------------------------------------------------------------------
725 ! This routine sets the value of the module's frequency.
726 !----------------------------------------------------------------------------------------------------
727 
728 !This section has been created automatically by the script Abilint (TD).
729 !Do not modify the following lines by hand.
730 #undef ABI_FUNC
731 #define ABI_FUNC 'set_dielectric_function_frequency'
732 !End of the abilint section
733 
734 implicit none
735 real(dp), intent(in) :: omega(2)
736 
737 ! *************************************************************************
738 
739 matrix_function_omega(:) = omega(:)
740 
741 end subroutine set_dielectric_function_frequency