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ABINIT/wvl_hpsitopsi [ Functions ]

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NAME

 wvl_hpsitopsi

FUNCTION

 Heart of the wavelet resolution, compute new wavefunctions mixed witf previous
 by computing the gradient of the wavefunctions knowing the external potential.

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.
  istep=id of the current iteration (first is 1).
  mpi_enreg=informations about MPI parallelization
  proj <type(wvl_projector_type)>=projectors informations for wavelets.
  vtrial(dtset%nfft)=external potential.
  xcart(3,natom)=cartesian atomic coordinates

OUTPUT

SIDE EFFECTS

  energies <type(energies_type)>=storage for energies computed here :
   | e_kinetic(OUT)=kinetic energy part of total energy
   | e_localpsp(OUT)=local pseudopotential part of total energy
   | e_nonlocalpsp(OUT)=nonlocal pseudopotential part of total energy
  residm=max value for gradient in the minimisation process.
  rhor(dtset%nfft)=electron density in r space
  wfs <type(wvl_projector_type)>=wavefunctions informations for wavelets.

PARENTS

      vtorho

CHILDREN

      calculate_energy_and_gradient,hpsitopsi,pawcprj_alloc,wrtout

SOURCE

 43 #if defined HAVE_CONFIG_H
 44 #include "config.h"
 45 #endif
 46 
 47 #include "abi_common.h"
 48 
 49 
 50 subroutine wvl_hpsitopsi(cprj,dtset,energies,istep,mcprj,mpi_enreg,residm,wvl,xcart)
 51 
 52  use m_profiling_abi
 53 
 54   use defs_basis
 55   use defs_abitypes
 56   use defs_wvltypes
 57   use m_errors
 58   use m_xmpi
 59 
 60   use m_energies, only : energies_type
 61   use m_pawcprj, only : pawcprj_type, pawcprj_alloc
 62 #if defined HAVE_BIGDFT
 63   use BigDFT_API, only : hpsitopsi, calculate_energy_and_gradient
 64 #endif
 65 
 66 !This section has been created automatically by the script Abilint (TD).
 67 !Do not modify the following lines by hand.
 68 #undef ABI_FUNC
 69 #define ABI_FUNC 'wvl_hpsitopsi'
 70  use interfaces_14_hidewrite
 71 !End of the abilint section
 72 
 73   implicit none
 74 
 75 !Arguments -------------------------------
 76   type(dataset_type), intent(in)         :: dtset
 77   type(energies_type), intent(inout)     :: energies
 78   integer, intent(in)                    :: istep,mcprj
 79   type(MPI_type), intent(in)             :: mpi_enreg
 80   real(dp), intent(inout)                :: residm
 81   type(wvl_data), intent(inout)          :: wvl
 82   !arrays
 83   real(dp), intent(in) :: xcart(3, dtset%natom)
 84   type(pawcprj_type),dimension(dtset%natom,mcprj),intent(inout)::cprj
 85 
 86 !Local variables-------------------------------
 87 #if defined HAVE_BIGDFT
 88   integer               :: iatom,icprj
 89   character(len = 500)  :: message
 90   real(dp), save        :: etotal_local
 91   integer, save         :: ids
 92   real(dp)              :: gnrm_zero
 93   integer               :: comm,me,nproc
 94   integer :: nlmn(dtset%natom)
 95 #endif
 96 
 97 
 98 ! *********************************************************************
 99 
100  DBG_ENTER("COLL")
101 
102 #if defined HAVE_BIGDFT
103 
104  if(wvl%wfs%ks%orthpar%methOrtho .ne. 0) then
105    write(message,'(2a)') ch10,&
106 &   'wvl_hpsitopsi: the only orthogonalization method supported for PAW+WVL is Cholesky'
107    MSG_ERROR(message)
108  end if
109 
110  write(message, '(a,a)' ) ch10,&
111 & ' wvl_hpsitopsi: compute the new wavefunction from the trial potential.'
112  call wrtout(std_out,message,'COLL')
113 
114  comm=mpi_enreg%comm_wvl
115  me=xmpi_comm_rank(comm)
116  nproc=xmpi_comm_size(comm)
117 
118 !Initialisation of mixing parameter
119  if (istep == 1) then
120    etotal_local = real(1.d100, dp)
121    ids          = dtset%nwfshist
122  end if
123 
124 !WARNING! e_hartree is taken from the previous iteration as e_xc
125 !Update physical values
126 
127 !Precondition, minimise (DIIS or steepest descent) and ortho.
128 !Compute also the norm of the gradient.
129  if(dtset%usepaw==1) then
130    call calculate_energy_and_gradient(istep, me, nproc, wvl%wfs%GPU, dtset%wvl_nprccg, &
131 &   dtset%iscf, wvl%e%energs, wvl%wfs%ks, residm, gnrm_zero,wvl%descr%paw)
132  else
133    call calculate_energy_and_gradient(istep, me, nproc, wvl%wfs%GPU, dtset%wvl_nprccg, &
134 &   dtset%iscf, wvl%e%energs, wvl%wfs%ks, residm, gnrm_zero)
135  end if
136  etotal_local = wvl%wfs%ks%diis%energy
137 
138  if(dtset%usepaw==1) then
139    call hpsitopsi(me, nproc, istep, ids, wvl%wfs%ks,&
140 &   wvl%descr%atoms,wvl%projectors%nlpsp,&
141 &   wvl%descr%paw,xcart,energies%e_nonlocalpsp,wvl%projectors%G)
142  else
143    call hpsitopsi(me, nproc, istep, ids, wvl%wfs%ks,&
144 &   wvl%descr%atoms,wvl%projectors%nlpsp)
145  end if
146 
147  if(dtset%usepaw==1) then
148 !  PENDING : cprj should not be copied'
149 
150    ! Cannot use pawcprj_copy because cprj and paw%cprj are not the same objects
151    ! Get nlmn from bigdft cprj, and allocate our copy
152    do iatom=1,dtset%natom
153      nlmn(iatom) = wvl%descr%paw%cprj(iatom,1)%nlmn
154    end do
155    call pawcprj_alloc(cprj,mcprj,nlmn)
156 
157    do iatom=1,dtset%natom
158      do icprj=1,mcprj
159        cprj(iatom,icprj)%cp(:,:)= wvl%descr%paw%cprj(iatom,icprj)%cp(:,:)
160      end do
161    end do
162 
163 
164  end if
165 
166 #else
167  BIGDFT_NOTENABLED_ERROR()
168  if (.false.) write(std_out,*) dtset%nstep,energies%e_ewald,istep,mcprj,mpi_enreg%nproc,residm,&
169 & wvl%wfs%ks,xcart(1,1),cprj(1,1)%nlmn
170 #endif
171 
172  DBG_EXIT("COLL")
173 
174 end subroutine wvl_hpsitopsi