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ABINIT/wvl_wfsinp_scratch [ Functions ]

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NAME

 wvl_wfsinp_scratch

FUNCTION

 This method allocates and initialises wavefunctions with values from input guess.
 See wvl_wfsinp_disk() or wvl_wfsinp_reformat() from other initialisation
 routines.

 When initialised from scratch or from disk, wvl%wfs%[h]psi comes unallocated
 and will be allocated inside this routine.
 When initialised from memory (reformating), wvl%wfs%[h]psi will be reallocated.

COPYRIGHT

 Copyright (C) 1998-2018 ABINIT group (DC)
 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 .

INPUTS

  dtset <type(dataset_type)>=input variables.
  hdr0 <type(hdr_type)>=the header of wf, den and pot files (read from restart)
  hdr <type(hdr_type)>=the header of wf, den and pot files
  ireadwf=1 for reading from file, 0 otherwise.
  mpi_enreg=informations about MPI parallelization
  option=1 for reading a file following ABINIT format, -1 for a BigDFT format.
  rprimd(3,3)=dimensional primitive translations in real space (bohr)
  wff <type(wffile_type)>= structure with informations on wf file.
  xred(3,natom)=reduced dimensionless atomic coordinates

OUTPUT

SIDE EFFECTS

  wvl <type(wvl_data)>=wavefunctions & projectors informations for wavelets.

PARENTS

      inwffil

CHILDREN

      input_wf_diag,mklocl_wavelets,wrtout,wvl_occ_abi2big,wvl_occopt_abi2big
      xred2xcart

SOURCE

 46 #if defined HAVE_CONFIG_H
 47 #include "config.h"
 48 #endif
 49 
 50 #include "abi_common.h"
 51 
 52 
 53 subroutine wvl_wfsinp_scratch(dtset, mpi_enreg, occ, rprimd, wvl, xred)
 54 
 55  use defs_basis
 56  use defs_abitypes
 57  use defs_wvltypes
 58  use m_wffile
 59  use m_profiling_abi
 60  use m_errors
 61  use m_ab7_kpoints
 62  use m_ab7_symmetry
 63  use m_xmpi
 64 
 65  use m_geometry,         only : xred2xcart
 66  use m_abi2big,          only : wvl_occ_abi2big,wvl_occopt_abi2big
 67 
 68 #if defined HAVE_BIGDFT
 69  use BigDFT_API, only : createIonicPotential, input_wf_diag, gaussian_basis, &
 70       & input_variables, calculate_rhocore, deallocate_Lzd_except_Glr, INPUT_IG_OFF,&
 71       & SMEARING_DIST_ERF, PSPCODE_PAW
 72 #endif
 73 
 74 !This section has been created automatically by the script Abilint (TD).
 75 !Do not modify the following lines by hand.
 76 #undef ABI_FUNC
 77 #define ABI_FUNC 'wvl_wfsinp_scratch'
 78  use interfaces_14_hidewrite
 79  use interfaces_67_common
 80 !End of the abilint section
 81 
 82   implicit none
 83 
 84 !Arguments -------------------------------
 85   !scalars
 86   type(dataset_type), intent(in)        :: dtset
 87   type(MPI_type), intent(inout)         :: mpi_enreg
 88   type(wvl_data), intent(inout)         :: wvl
 89   !arrays
 90   real(dp), intent(inout) :: occ(dtset%mband*dtset%nkpt*dtset%nsppol)
 91   real(dp), intent(in)                  :: rprimd(3, 3)
 92   real(dp), intent(in)                  :: xred(3, dtset%natom)
 93 
 94 !Local variables-------------------------------
 95 #if defined HAVE_BIGDFT
 96   character(len = 500)  :: message
 97   integer               :: comm,me,nproc
 98   integer               :: iscf_local
 99   integer               :: nvirt
100   integer               :: ii,shift_vpsp,size_vpsp
101   logical               :: onlywf=.false. ! find the wavefunctions and return
102   logical               :: wvlbigdft=.false.
103   real(dp), allocatable :: xcart(:,:)
104   real(dp), allocatable :: rhor(:,:)
105   real(dp), pointer     :: vpsp(:)
106   real(dp):: elecfield(3)
107   type(gaussian_basis) :: Gvirt
108   type(input_variables) :: in  ! To be removed, waiting for BigDFT upgrade
109 #endif
110 
111 ! *********************************************************************
112 
113 #if defined HAVE_BIGDFT
114 
115  elecfield=zero
116 
117 !If usewvl: wvlbigdft indicates that the BigDFT workflow will be followed
118  wvlbigdft=(dtset%usewvl==1.and.dtset%wvl_bigdft_comp==1)
119 
120  write(message, '(a,a)' ) ch10,&
121 & ' wvl_wfsinp_scratch: wavefunction initialisation.'
122  call wrtout(std_out,message,'COLL')
123 
124  comm=mpi_enreg%comm_wvl
125  me=xmpi_comm_rank(comm)
126  nproc=xmpi_comm_size(comm)
127 !Store xcart for each atom
128  ABI_ALLOCATE(xcart,(3, dtset%natom))
129  call xred2xcart(dtset%natom, rprimd, xcart, xred)
130 
131 !We allocate temporary arrays for rho and vpsp.
132 !allocate ionic potential
133  if (wvl%den%denspot%dpbox%n3pi > 0) then
134    size_vpsp=wvl%descr%Glr%d%n1i*wvl%descr%Glr%d%n2i*wvl%den%denspot%dpbox%n3pi
135    shift_vpsp=wvl%den%denspot%dpbox%ndims(1)*wvl%den%denspot%dpbox%ndims(2) &
136 &   *wvl%den%denspot%dpbox%nscatterarr(me,4)
137    ABI_ALLOCATE(vpsp,(size_vpsp+shift_vpsp))
138  else
139    ABI_ALLOCATE(vpsp,(1))
140  end if
141 
142  if(.not. onlywf) then
143    ABI_ALLOCATE(rhor,(dtset%nfft,dtset%nspden))
144    call mklocl_wavelets(elecfield, xcart, mpi_enreg, dtset%natom, &
145 &   dtset%nfft, dtset%nspden, 1, rprimd, vpsp, &
146 &   wvl%den, wvl%descr, xcart)
147    ABI_DEALLOCATE(rhor)
148  end if
149 
150 ! IMPORTANT: onlywf=.true. does not work yet, do not change this:
151 ! if(.not. wvlbigdft) onlywf=.true. !do not apply Hamiltonian inside input_wf_diag.
152  if(dtset%usepaw==1) wvl%descr%atoms%npspcode(:)=wvl%descr%npspcode_paw_init_guess(:)
153  iscf_local=dtset%iscf
154  if(.not. wvlbigdft) iscf_local=0  !important to have good occ values
155 
156 !This routine allocates psi, hpsi and psit.
157  nvirt = 0
158  in%linear = INPUT_IG_OFF
159  in%nspin = dtset%nsppol
160  in%exctxpar = wvl%descr%exctxpar
161  in%itrpmax = dtset%nnsclo
162  in%iscf = iscf_local !dtset%iscf
163  in%Tel = dtset%tsmear
164 ! if (dtset%iscf == 0) in%Tel = zero
165  if (iscf_local == 0) in%Tel = zero
166  in%SIC = wvl%wfs%ks%SIC
167  in%orthpar = wvl%wfs%ks%orthpar
168 
169  in%occopt=dtset%occopt
170  if(dtset%occopt>2 .and. dtset%occopt<7)then
171    call wvl_occopt_abi2big(in%occopt,in%occopt,1)
172  else
173 !  This will be used only for the initial wavefunctions:
174    in%occopt=SMEARING_DIST_ERF
175  end if
176 
177 !Note: check if all required in "in" is passed.
178 !remove argument "in" from input_wf_diag
179  call input_wf_diag(me, nproc, &
180 & wvl%descr%atoms, wvl%den%denspot,&
181 & wvl%wfs%ks%orbs, nvirt, wvl%wfs%ks%comms, &
182 & wvl%wfs%ks%lzd, wvl%e%energs, xcart, &
183 & wvl%projectors%nlpsp, &
184 & dtset%ixc, wvl%wfs%ks%psi, wvl%wfs%ks%hpsi, wvl%wfs%ks%psit, &
185 & Gvirt, in%nspin, wvl%wfs%GPU, in, onlywf, wvl%projectors%G, wvl%descr%paw)
186 
187 !This provisory: wvl%descr%paw could be passed as optional
188 !to input_wf_diag to allocate spsi inside this routine
189  if(dtset%usepaw==1) then
190    wvl%descr%atoms%npspcode(:)=PSPCODE_PAW
191    ABI_ALLOCATE(wvl%descr%paw%spsi,(max(wvl%wfs%ks%orbs%npsidim_orbs,wvl%wfs%ks%orbs%npsidim_comp)))
192    do ii=1,size(wvl%wfs%ks%psi)
193      wvl%descr%paw%spsi(ii)=wvl%wfs%ks%psi(ii)
194      wvl%wfs%ks%hpsi(ii)=wvl%wfs%ks%psi(ii)
195    end do
196  end if
197 
198  if(wvlbigdft ) then
199 !  Copy occupations from BigDFT objects to ABINIT
200    call wvl_occ_abi2big(dtset%mband,dtset%nkpt,dtset%nsppol,occ,2,wvl%wfs)
201  else
202 !  Copy occupations from ABINIT to BigDFT objects
203    call wvl_occ_abi2big(dtset%mband,dtset%nkpt,dtset%nsppol,occ,1,wvl%wfs)
204  end if
205 
206  write(message, '(a)' ) &
207 & '  | wavefunctions have been calculated.'
208  call wrtout(std_out,message,'COLL')
209 
210  ABI_DEALLOCATE(xcart)
211  ABI_DEALLOCATE(vpsp)
212 
213 #else
214  BIGDFT_NOTENABLED_ERROR()
215  if (.false.) write(std_out,*) dtset%nstep,mpi_enreg%me,wvl%wfs%ks,occ(1),rprimd(1,1),xred(1,1)
216 #endif
217 
218 end subroutine wvl_wfsinp_scratch