TABLE OF CONTENTS

ABINIT/m_CtqmcInterface [ Modules ]

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NAME

  m_CtqmcInterface

FUNCTION

  Manage a ctqmc simulation. 
  friendly interface for the user

COPYRIGHT

  Copyright (C) 2013-2024 ABINIT group (J. Bieder)
  This file is distributed under the terms of the
  GNU General Public License, see ~abinit/COPYING
  or http://www.gnu.org/copyleft/gpl.txt .

NOTES

SOURCE

23 #include "defs.h"
24 MODULE m_CtqmcInterface
25 USE m_Ctqmc
26 use defs_basis
27 
28 IMPLICIT NONE

ABINIT/m_CtqmcInterface/CtqmcInterface_finalize [ Functions ]

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NAME

  CtqmcInterface_finalize

FUNCTION

  Destroy simulation

COPYRIGHT

  Copyright (C) 2013-2024 ABINIT group (J. Bieder)
  This file is distributed under the terms of the
  GNU General Public License, see ~abinit/COPYING
  or http://www.gnu.org/copyleft/gpl.txt .

INPUTS

  this=ctqmcinterface

OUTPUT

SIDE EFFECTS

NOTES

SOURCE

408 SUBROUTINE CtqmcInterface_finalize(this)
409 
410 !Arguments ------------------------------------
411   TYPE(CtqmcInterface), INTENT(INOUT) :: this
412 
413   !IF ( this%Hybrid%init .EQV. .TRUE. ) THEN
414 !    CALL Ctqmc_printAll(this%Hybrid)
415     CALL Ctqmc_destroy(this%Hybrid)
416   !END IF
417 
418 END SUBROUTINE CtqmcInterface_finalize

ABINIT/m_CtqmcInterface/CtqmcInterface_init [ Functions ]

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NAME

  CtqmcInterface_init

FUNCTION

  Initialize with permanent parameters

COPYRIGHT

  Copyright (C) 2013-2024 ABINIT group (J. Bieder)
  This file is distributed under the terms of the
  GNU General Public License, see ~abinit/COPYING
  or http://www.gnu.org/copyleft/gpl.txt .

INPUTS

  this=ctqmcinterface
  iseed=seed for rng
  sweeps=number of sweeps for the run
  thermalization=number of sweeps to thermalize
  measurements=how often we measure (modulo)
  flavors=number of orbitals (spin degenerated)
  samples=imaginary time slices
  beta=inverse temperature
  U=interaction parameter
  ostream=where to write output
  MPI_COMM=mpi communicator for the run

OUTPUT

SIDE EFFECTS

NOTES

SOURCE

106 SUBROUTINE CtqmcInterface_init(this,iseed,sweeps,thermalization,measurements,flavors,samples,beta,U,ostream,MPI_COMM,nspinor)
107 
108 !Arguments ------------------------------------
109   TYPE(CtqmcInterface), INTENT(INOUT) :: this
110   INTEGER, OPTIONAL, INTENT(IN) :: MPI_COMM
111   INTEGER, INTENT(IN) :: iseed
112   DOUBLE PRECISION, INTENT(IN) :: sweeps
113   INTEGER, INTENT(IN) :: thermalization
114   INTEGER, INTENT(IN) :: measurements
115   INTEGER, INTENT(IN) :: flavors
116   INTEGER, INTENT(IN) :: samples
117   !INTEGER, INTENT(IN) :: Wmax
118   INTEGER, INTENT(IN) :: ostream
119   INTEGER, INTENT(IN) :: nspinor
120   DOUBLE PRECISION, INTENT(IN) :: beta
121   DOUBLE PRECISION, INTENT(IN) :: u
122   !DOUBLE PRECISION, INTENT(IN) :: mu
123 !Local arguements -----------------------------
124   INTEGER          :: ifstream!,opt_nondiag
125   DOUBLE PRECISION, DIMENSION(1:10) :: buffer
126  ! opt_nondiag=0
127 
128   ifstream = 42
129 
130   buffer(1)=DBLE(iseed)
131   buffer(2)=sweeps
132   buffer(3)=DBLE(thermalization)
133   buffer(4)=DBLE(measurements)
134   buffer(5)=DBLE(flavors)
135   buffer(6)=DBLE(samples)
136   buffer(7)=beta
137   buffer(8)=U
138   buffer(9)=GREENHYB_TAU
139   buffer(10)=nspinor
140  ! buffer(10)=DBLE(opt_nondiag)
141   !buffer(9)=0.d0!mu
142   !buffer(9)=DBLE(Wmax)
143 
144   IF ( PRESENT( MPI_COMM ) ) THEN
145     CALL Ctqmc_init(this%Hybrid, ostream, ifstream, .FALSE., MY_COMM=MPI_COMM,iBuffer=buffer)
146   ELSE
147     CALL Ctqmc_init(this%Hybrid, ostream, ifstream, .FALSE.,iBuffer=buffer)
148   END IF
149   this%opt_fk       = 0
150   this%opt_order    = 0
151   this%opt_histo    = 0
152   this%opt_movie    = 0
153   this%opt_analysis = 0
154   this%opt_check    = 0
155   this%opt_noise    = 0
156   this%opt_spectra  = 0
157 END SUBROUTINE CtqmcInterface_init

ABINIT/m_CtqmcInterface/CtqmcInterface_run [ Functions ]

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NAME

  CtqmcInterface_run

FUNCTION

  run a ctqmc simu and get results

COPYRIGHT

  Copyright (C) 2013-2024 ABINIT group (J. Bieder)
  This file is distributed under the terms of the
  GNU General Public License, see ~abinit/COPYING
  or http://www.gnu.org/copyleft/gpl.txt .

INPUTS

  this=ctqmcinterface
  G0omega=Gw0 (according to opt_Fk)
  matU=interaction matrice
  opt_sym=weight factors to symmetrise G
  opt_levels=energy for each level (with respect to fermi level)

OUTPUT

  Gtau=G(tau)
  Gw=fourier transform of Gtau
  D=full double occupancy
  E=Interaction energy
  Noise=Noise on E

SIDE EFFECTS

NOTES

SOURCE

266 SUBROUTINE CtqmcInterface_run(this,G0omega, Gtau, Gw, D,E,Noise,matU,opt_sym,opt_levels,Magmom_orb,Magmom_spin,Magmom_tot,Iatom, &
267 &fname) 
268 
269 !Arguments ------------------------------------
270   TYPE(CtqmcInterface), INTENT(INOUT) :: this
271   COMPLEX(KIND=8) , DIMENSION(:,:)          , INTENT(IN   ) :: G0omega
272   DOUBLE PRECISION, DIMENSION(:,:), OPTIONAL, INTENT(  OUT) :: Gtau
273   COMPLEX(KIND=8) , DIMENSION(:,:), OPTIONAL, INTENT(INOUT) :: Gw
274   DOUBLE PRECISION, DIMENSION(:,:), OPTIONAL, INTENT(  OUT) :: D
275   DOUBLE PRECISION                , OPTIONAL, INTENT(  OUT) :: E
276   DOUBLE PRECISION                , OPTIONAL, INTENT(  OUT) :: Noise
277   DOUBLE PRECISION, DIMENSION(:,:), OPTIONAL, INTENT(IN   ) :: matU
278   DOUBLE PRECISION, DIMENSION(:,:), OPTIONAL, INTENT(IN   ) :: opt_sym
279   DOUBLE PRECISION, DIMENSION(:  ), OPTIONAL, INTENT(IN   ) :: opt_levels
280   DOUBLE PRECISION, DIMENSION(:,:), OPTIONAL, INTENT(IN ) :: Magmom_orb
281   DOUBLE PRECISION, DIMENSION(:,:), OPTIONAL, INTENT(IN ) :: Magmom_spin
282   DOUBLE PRECISION, DIMENSION(:,:), OPTIONAL, INTENT(IN ) :: Magmom_tot
283   INTEGER, INTENT(IN )  :: Iatom
284   character(len=fnlen), INTENT(INOUT) :: fname
285   CALL Ctqmc_reset(this%Hybrid)
286 
287 !  ifstream = 42
288 !
289 !  OPEN(UNIT=ifstream, FILE="Gw.dat")
290 !  CALL Ctqmc_setG0w(Hybrid, ifstream)
291 !  CLOSE(ifstream)
292 !  
293 
294   IF ( PRESENT(opt_levels) ) &
295     CALL Ctqmc_setMu(this%Hybrid, opt_levels)
296 
297   CALL Ctqmc_setG0wTab(this%Hybrid, G0omega,this%opt_fk)
298 
299   IF ( PRESENT(matU) ) &
300     CALL Ctqmc_setU(this%Hybrid, matU)
301 
302   IF ( PRESENT(Magmom_orb) ) &
303     CALL Ctqmc_setMagmom(this%Hybrid, Magmom_orb, Magmom_spin, Magmom_tot)
304 
305   CALL Ctqmc_run(this%Hybrid,opt_order=this%opt_order, &
306                            opt_histo=this%opt_histo, &
307                            opt_movie=this%opt_movie, &
308                            opt_analysis=this%opt_analysis, &
309                            opt_check=this%opt_check, &
310                            opt_noise=this%opt_noise, &
311                            opt_spectra=this%opt_spectra, &
312                            opt_gMove=this%opt_gMove)
313 
314   CALL Ctqmc_getResult(this%Hybrid,Iatom,fname)
315 
316   IF ( PRESENT(opt_sym) ) THEN
317     CALL Ctqmc_symmetrizeGreen(this%Hybrid,opt_sym)
318   END IF
319 
320   IF ( PRESENT(Gtau) .AND. PRESENT(Gw) ) THEN
321     CALL Ctqmc_getGreen(this%Hybrid, Gtau=Gtau, Gw=Gw)
322   !      write(6,*) "size",size(Gw,dim=1),size(gw,dim=2)
323   !      IF ( hybrid%rank .EQ. 0 ) write(389,*) Gw(:,hybrid%flavors+1)
324   !      call flush(389)
325   ELSE IF ( PRESENT(Gtau) .AND. .NOT. PRESENT(Gw) ) THEN
326     CALL Ctqmc_getGreen(this%Hybrid, Gtau=Gtau)
327   ELSE IF ( .NOT. PRESENT(Gtau) .AND. PRESENT(Gw) ) THEN
328     CALL Ctqmc_getGreen(this%Hybrid, Gw=Gw)
329   END IF
330 
331   IF ( PRESENT(D) ) &
332   CALL Ctqmc_getD(this%Hybrid, D)
333 
334   IF ( PRESENT(E) .AND. PRESENT(Noise) ) THEN
335     CALL Ctqmc_getE(this%Hybrid, E=E, Noise=Noise)
336   ELSE IF ( PRESENT(E) .AND. .NOT. PRESENT(Noise) ) THEN
337     CALL Ctqmc_getE(this%Hybrid, E=E)
338   ELSE IF ( .NOT. PRESENT(E) .AND. PRESENT(Noise) ) THEN
339     CALL Ctqmc_getE(this%Hybrid, Noise=noise)
340   END IF
341 
342 
343   CALL Ctqmc_printAll(this%Hybrid)
344   !CALL Ctqmc_printQMC(this%Hybrid)
345 
346 END SUBROUTINE CtqmcInterface_run

ABINIT/m_CtqmcInterface/CtqmcInterface_setOpts [ Functions ]

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NAME

  CtqmcInterface_setOpts

FUNCTION

  Set and save options for many runs

COPYRIGHT

  Copyright (C) 2013-2024 ABINIT group (J. Bieder)
  This file is distributed under the terms of the
  GNU General Public License, see ~abinit/COPYING
  or http://www.gnu.org/copyleft/gpl.txt .

INPUTS

  this=ctqmcinterface
  opt_Fk=0 if we give us Gw0 and 1 if 1/Gw0+iwn
  opt_order=maximal perturbation order to scope(>0)
  opt_movie=print a latex file (0 or 1)
  opt_analysis=measure correlations (0 or 1)
  opt_check=check fast calculation :0 nothing
                                    1 Impurity
                                    2 Bath
                                    3 Both
  opt_noise=calculate noise ofr green functions(0 ro 1)
  opt_spectra=fourier transform of time evolution of number of electrons
               (0 or 1)
  opt_gMove=number of global moves (>0)

OUTPUT

SIDE EFFECTS

NOTES

SOURCE

196 SUBROUTINE CtqmcInterface_setOpts(this,opt_Fk,opt_order,opt_histo,opt_movie,&
197 & opt_analysis,opt_check, opt_noise, opt_spectra, opt_gMove) 
198 
199 !Arguments ------------------------------------
200   TYPE(CtqmcInterface), INTENT(INOUT) :: this
201   INTEGER , OPTIONAL  , INTENT(IN   ) :: opt_Fk
202   INTEGER , OPTIONAL  , INTENT(IN   ) :: opt_order
203   INTEGER , OPTIONAL  , INTENT(IN   ) :: opt_histo
204   INTEGER , OPTIONAL  , INTENT(IN   ) :: opt_movie
205   INTEGER , OPTIONAL  , INTENT(IN   ) :: opt_analysis
206   INTEGER , OPTIONAL  , INTENT(IN   ) :: opt_check
207   INTEGER , OPTIONAL  , INTENT(IN   ) :: opt_noise
208   INTEGER , OPTIONAL  , INTENT(IN   ) :: opt_spectra
209   INTEGER , OPTIONAL  , INTENT(IN   ) :: opt_gMove
210 
211   IF ( PRESENT(opt_Fk) ) &
212     this%opt_Fk = opt_fk
213   IF ( PRESENT(opt_order) ) &
214     this%opt_order = opt_order
215   IF ( PRESENT(opt_histo) ) &
216     this%opt_histo = opt_histo
217   IF ( PRESENT(opt_analysis) ) &
218     this%opt_analysis = opt_analysis
219   IF ( PRESENT(opt_check) ) &
220     this%opt_check = opt_check
221   IF ( PRESENT(opt_movie) ) &
222     this%opt_movie = opt_movie
223   IF ( PRESENT(opt_noise) ) &
224     this%opt_noise = opt_noise
225   IF ( PRESENT(opt_spectra) ) &
226     this%opt_spectra = opt_spectra
227   IF ( PRESENT(opt_gMove) ) &
228     this%opt_gMove = opt_gMove
229 
230 END SUBROUTINE CtqmcInterface_setOpts

ABINIT/m_CtqmcInterface/CtqmcInterface_setSweeps [ Functions ]

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NAME

  CtqmcInterface_setSweeps

FUNCTION

  change sweeps on the fly

COPYRIGHT

  Copyright (C) 2013-2024 ABINIT group (J. Bieder)
  This file is distributed under the terms of the
  GNU General Public License, see ~abinit/COPYING
  or http://www.gnu.org/copyleft/gpl.txt .

INPUTS

  this=ctqmcinterface
  sweeps=new number of sweeps

OUTPUT

SIDE EFFECTS

NOTES

SOURCE

374 SUBROUTINE CtqmcInterface_setSweeps(this, sweeps)
375 
376 !Arguments ------------------------------------
377   TYPE(CtqmcInterface), INTENT(INOUT) :: this
378   DOUBLE PRECISION, INTENT(IN) :: sweeps
379 
380   CALL Ctqmc_setSweeps(this%Hybrid,sweeps)
381 END SUBROUTINE CtqmcInterface_setSweeps

m_CtqmcInterface/CtqmcInterface [ Types ]

[ Top ] [ m_CtqmcInterface ] [ Types ]

NAME

  CtqmcInterface

FUNCTION

  This structured datatype contains the necessary data

COPYRIGHT

  Copyright (C) 2013-2024 ABINIT group (J. Bieder)
  This file is distributed under the terms of the
  GNU General Public License, see ~abinit/COPYING
  or http://www.gnu.org/copyleft/gpl.txt .

SOURCE

49 TYPE, PUBLIC :: CtqmcInterface
50   TYPE(Ctqmc)         :: Hybrid
51   INTEGER _PRIVATE :: opt_fk       = 0
52   INTEGER _PRIVATE :: opt_order    = 0
53   INTEGER _PRIVATE :: opt_histo    = 0
54   INTEGER _PRIVATE :: opt_movie    = 0
55   INTEGER _PRIVATE :: opt_analysis = 0
56   INTEGER _PRIVATE :: opt_check    = 0
57   INTEGER _PRIVATE :: opt_spectra  = 0
58   INTEGER _PRIVATE :: opt_noise    = 0
59   INTEGER _PRIVATE :: opt_gMove    = 0
60 END TYPE CtqmcInterface