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- fixed a problem with the charge written in restart dir, since 

vofrho overwrites rhor, what was written in the restart was the
  potential and not the charge density.
- clean-up in input_parameters and INPUT_CP doc


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2248 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
cavazzon 2005-10-01 16:04:41 +00:00
parent 235d96d71e
commit df5e388d3c
13 changed files with 38 additions and 332 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

188
CPV/chargedensity.f90
View File

@ -32,7 +32,6 @@
! end of module-scope declarations
! ----------------------------------------------
PUBLIC :: printrho, printrho_info
PUBLIC :: checkrho, rhoofr, gradrho
!=----------------------------------------------------------------------=!
@ -45,193 +44,6 @@
RETURN
END SUBROUTINE charge_density_closeup
!
!----------------------------------------------------------------------
SUBROUTINE printrho(nfi, rho, desc, atoms, ht)
!----------------------------------------------------------------------
! This subroutine print out the charge density to file CHARGE_DENSITY
USE cell_module, ONLY: boxdimensions, s_to_r
USE mp_global, ONLY: mpime, root, group, nproc
USE io_global, ONLY: ionode, ionode_id, stdout
USE mp, ONLY: mp_gather, mp_sum
USE atoms_type_module, ONLY: atoms_type
USE charge_types, ONLY: charge_descriptor
USE io_files, ONLY: scradir
IMPLICIT NONE
TYPE (atoms_type), INTENT(IN) :: atoms
REAL(DP), INTENT(IN) :: rho(:,:,:,:)
TYPE (charge_descriptor), INTENT(IN) :: desc
TYPE (boxdimensions), INTENT(IN) :: ht
INTEGER, INTENT(IN) :: nfi
REAL(DP), ALLOCATABLE :: comp(:), send(:)
REAL(DP) :: rpos(3), charge, omega, fact
CHARACTER(LEN=256) filename
INTEGER :: i, j, k, ispin, nspin, nxl, nyl, nzl, nx, ny, nz, nl
INTEGER, ALLOCATABLE :: nzl_proc( : )
INTEGER :: izl
LOGICAL :: top
omega = ht%deth
charge = zero
nx = desc%nx
ny = desc%ny
nz = desc%nz
nxl = desc%nxl
nyl = desc%nyl
nzl = desc%nzl
nspin = desc%nspin
IF( nxl /= nx .OR. nyl /= ny ) THEN
CALL errore(' printrho ',' local nxl or nyl not supported ', 1)
END IF
! make processors aware of the nzl of all other processors
!
ALLOCATE( nzl_proc( nproc ) )
nzl_proc = 0
nzl_proc( mpime + 1 ) = nzl
CALL mp_sum( nzl_proc )
! find the global index of the first local cell in the z direction
!
izl = 1
DO k = 1, mpime
izl = izl + nzl_proc( k )
END DO
ALLOCATE( comp( nz ) )
fact = omega / DBLE( nx * ny * nz )
DO ispin = 1, nspin
! ... CHARGE_DENSITY file layout
! rho( 1, 1, 1)
! rho( 1, 1, 2)
! ..
! rho( 1, 1,nz)
! rho( 1, 2, 1)
! rho( 1, 2, 2)
! ..
! rho( 1, 2,nz)
! ..
! rho( 1,ny,nz)
! rho( 2, 1, 1)
! ..
! rho( 2,ny,nz)
! ..
! rho(nx,ny,nz)
INQUIRE( UNIT=rhounit, OPENED=top )
IF( top ) THEN
WRITE( stdout,fmt="('** WARNING: printrho, rhounit already OPENED')")
END IF
IF ( ionode ) THEN
IF( ispin == 1 .AND. nspin > 1) THEN
filename = rho_name_up
ELSE IF( ispin == 2 .AND. nspin > 1) THEN
filename = rho_name_down
ELSE
filename = rho_name
END IF
IF( scradir(1:1) /= ' ' ) THEN
nl = index(scradir,' ')
filename = scradir(1:nl-1) // '/' // filename
END IF
OPEN(rhounit, FILE=filename, STATUS='UNKNOWN')
END IF
DO i = 1, nxl
DO j = 1, nyl
comp = 0.0d0
comp( izl : ( izl + nzl - 1) ) = rho( i, j, 1:nzl, ispin ) * fact
CALL mp_sum( comp, group )
IF( ionode ) THEN
WRITE(rhounit,'(D13.5)') ( comp(k), k = 1, nz )
charge = charge + SUM( comp )
END IF
END DO
END DO
IF ( ionode ) THEN
CALL printrho_info(rhounit, nfi, ht, atoms, nx, ny, nz)
CLOSE( rhounit )
END IF
END DO
DEALLOCATE( comp, nzl_proc )
IF ( ionode ) THEN
WRITE( stdout,*)
WRITE( stdout,'( " Print Rho")')
WRITE( stdout,'( " ---------")')
WRITE( stdout,'( " to file ",A20)') rho_name
WRITE( stdout,'( " integrated charge : ",F14.5)') charge
END IF
90 FORMAT(" * From printrho")
100 FORMAT(" Total charge : ",F10.5)
RETURN
!----------------------------------------------------------------------
END SUBROUTINE printrho
!----------------------------------------------------------------------
!----------------------------------------------------------------------
SUBROUTINE printrho_info(rhounit, nfi, ht, atoms, nx, ny, nz)
!----------------------------------------------------------------------
! This Subroutine writes atomic positions and cell parameters
! at the end of the charge density file
USE cell_module, ONLY: boxdimensions, s_to_r
USE atoms_type_module, ONLY: atoms_type
IMPLICIT NONE
INTEGER, INTENT(IN) :: rhounit, nfi, nx, ny, nz
TYPE (atoms_type), INTENT(IN) :: atoms
TYPE (boxdimensions), INTENT(IN) :: ht
INTEGER :: i, j, k
REAL(DP) :: rpos(3)
WRITE(rhounit,30) nfi
DO i = 1, 3
WRITE(rhounit,254) ( ht%a(I,J), J = 1, 3 )
END DO
WRITE(rhounit,30) nfi
DO i = 1, atoms%nat
CALL s_to_r( atoms%taus(:,i), rpos, ht )
WRITE(rhounit,253) ( rpos(k), k = 1, 3 )
END DO
WRITE(rhounit,40) nx, ny, nz
40 FORMAT('Charge density Mesh : ',3I5)
30 FORMAT(2X,'STEP:',I6)
253 FORMAT(3F14.5,3(2X,D12.4))
254 FORMAT(3F14.8)
RETURN
!----------------------------------------------------------------------
END SUBROUTINE printrho_info
!----------------------------------------------------------------------
!=----------------------------------------------------------------------=!
SUBROUTINE checkrho(rhoe, desc, rsum, omega)
!=----------------------------------------------------------------------=!

16
CPV/cpr.f90
View File

@ -114,7 +114,7 @@ SUBROUTINE cprmain( tau, fion_out, etot_out )
acc, bec, lambda, lambdam, lambdap, &
ema0bg, sfac, eigr, ei1, ei2, ei3, &
irb, becdr, taub, eigrb, rhog, rhos, &
rhor, bephi, becp, nfi
rhor, rhopr, bephi, becp, nfi
USE autopilot, ONLY : event_step, event_index, &
max_event_step, restart_p
USE coarsegrained_vars, ONLY : dfe_acc
@ -493,7 +493,7 @@ SUBROUTINE cprmain( tau, fion_out, etot_out )
!
END IF
!
IF( ( MOD(nfi,iprint) == 0 ) .OR. ( nfi == nomore ) ) THEN
IF( ( MOD( nfi, iprint ) == 0 ) .OR. ( nfi == nomore ) ) THEN
!
CALL cp_eigs( nfi, bec, c0, irb, eigrb, rhor, &
rhog, rhos, lambdap, lambda, tau0, h )
@ -627,7 +627,7 @@ SUBROUTINE cprmain( tau, fion_out, etot_out )
vels, velsm, acc, lambda, lambdam, xnhe0, xnhem, &
vnhe, xnhp0, xnhpm, vnhp, nhpcl, ekincm, xnhh0, &
xnhhm, vnhh, velh, ecutp, ecutw, delt, pmass, ibrav,&
celldm, fion, tps, z0, f, rhor )
celldm, fion, tps, z0, f, rhopr )
!
ELSE
!
@ -635,7 +635,7 @@ SUBROUTINE cprmain( tau, fion_out, etot_out )
tausm, vels, velsm, acc, lambda, lambdam, xnhe0, &
xnhem, vnhe, xnhp0, xnhpm, vnhp, nhpcl, ekincm, &
xnhh0, xnhhm, vnhh, velh, ecutp, ecutw, delt, pmass,&
ibrav, celldm, fion, tps, z0, f, rhor )
ibrav, celldm, fion, tps, z0, f, rhopr )
!
END IF
!
@ -705,7 +705,7 @@ SUBROUTINE cprmain( tau, fion_out, etot_out )
velsm, acc, lambda, lambdam, xnhe0, xnhem, &
vnhe, xnhp0, xnhpm, vnhp, nhpcl, ekincm, &
xnhh0, xnhhm, vnhh, velh, ecutp, ecutw, &
delt, celldm, fion, tps, z0, f, rhor )
delt, celldm, fion, tps, z0, f, rhopr )
!
IF ( ( nfi >= nomore ) .OR. tstop ) EXIT main_loop
!
@ -749,7 +749,7 @@ SUBROUTINE terminate_run()
!
USE kinds, ONLY : DP
USE io_global, ONLY : stdout, ionode
USE cp_main_variables, ONLY : acc, nfi, lambda, lambdam, rhor
USE cp_main_variables, ONLY : acc, nfi, lambda, lambdam, rhopr
USE cpr_subroutines, ONLY : print_lambda
USE cg_module, ONLY : tcg, c0old
USE wavefunctions_module, ONLY : c0, cm
@ -821,7 +821,7 @@ SUBROUTINE terminate_run()
velsm, acc, lambda, lambdam, xnhe0, xnhem, vnhe, xnhp0, &
xnhpm, vnhp, nhpcl, ekincm, xnhh0, xnhhm, vnhh, velh, &
ecutp, ecutw, delt, pmass, ibrav, celldm, fion, tps, &
z0, f, rhor )
z0, f, rhopr )
!
ELSE
!
@ -829,7 +829,7 @@ SUBROUTINE terminate_run()
vels, velsm, acc, lambda, lambdam, xnhe0, xnhem, vnhe, &
xnhp0, xnhpm, vnhp, nhpcl, ekincm, xnhh0, xnhhm, vnhh, &
velh, ecutp, ecutw, delt, pmass, ibrav, celldm, fion, tps,&
z0, f, rhor )
z0, f, rhopr )
!
END IF
!

15
CPV/fpmdpp.f90
View File

@ -815,18 +815,3 @@ END SUBROUTINE write_pdb
subroutine errore( a, b, ierr )
!
! A substitution for subroutine Errore, used only by fpmdpp
!
implicit none
character(len=*) :: a, b
integer :: ierr
!
WRITE( *, * ) 'FATAL ERROR'
WRITE( *, * ) 'SUB:', a
WRITE( *, * ) 'MSG:', b
WRITE( *, * ) 'COD:', ierr
stop
return
end subroutine

19
CPV/input.f90
View File

@ -65,15 +65,8 @@ MODULE input
!
lmetadyn = ( TRIM( calculation ) == 'metadyn' )
!
IF ( lsmd .AND. ( program_name == 'FPMD' ) ) &
CALL errore( 'read_input_file ', &
'string dynamics not implemented in FPMD', 1 )
!
lwf = ( TRIM( calculation ) == 'cp-wf' )
!
IF ( lwf .AND. ( program_name == 'FPMD' ) ) &
CALL errore( 'read_input_file ', 'cp-wf not implemented in FPMD', 1 )
!
! ... Set job title and print it on standard output
!
title_ = title
@ -194,7 +187,6 @@ MODULE input
trane_ => trane, &
newnfi_ => newnfi, &
tnewnfi_ => tnewnfi, &
rhoout_ => rhoout, &
tdipole_ => tdipole, &
nomore_ => nomore, &
memchk_ => memchk, &
@ -274,7 +266,7 @@ MODULE input
tapos, tavel, ecutwfc, emass, emass_cutoff, taspc, trd_ht, ibrav, &
ortho_eps, ortho_max, ntyp, tolp, tchi2_inp, calculation, disk_io, dt, &
tcg, ndr, ndw, iprint, isave, tstress, k_points, tprnfor, verbosity, &
tprnrho, tdipole_card, toptical_card, tnewnfi_card, newnfi_card, &
tdipole_card, toptical_card, tnewnfi_card, newnfi_card, &
ampre, nstep, restart_mode, ion_positions, startingwfc, printwfc, &
orthogonalization, electron_velocities, nat, if_pos, phase_space
!
@ -318,9 +310,6 @@ MODULE input
timing_ = .FALSE.
! The code write to files fort.8 fort.41 fort.42 fort.43
! a detailed report of subroutines timing
rhoout_ = .FALSE.
! save charge density to file CHARGEDENSITY if nspin = 1, and
! CHARGEDENSITY.UP CHARGEDENSITY.DOWN if nspin = 2
memchk_ = .FALSE.
! The code performs a memory check, write on standard
! output the allocated memory at each step.
@ -347,7 +336,6 @@ MODULE input
!
iprsta_ = 2
timing_ = .TRUE.
rhoout_ = .TRUE.
tprnsfac_ = .TRUE.
!
CASE( 'high' )
@ -355,7 +343,6 @@ MODULE input
iprsta_ = 3
memchk_ = .TRUE.
timing_ = .TRUE.
rhoout_ = .TRUE.
tprnsfac_ = .TRUE.
!
CASE DEFAULT
@ -365,10 +352,6 @@ MODULE input
!
END SELECT
!
! ... If explicitly requested force the charge density to be printed
!
IF ( tprnrho ) rhoout_ = .TRUE.
!
tdipole_ = tdipole_card
toptical_ = toptical_card
newnfi_ = newnfi_card

6
CPV/main.f90
View File

@ -91,7 +91,7 @@
tfor, thdyn, tzeroe, tsde, tsdp, tsdc, taurdr, ndr, &
ndw, tortho, timing, memchk, iprsta, &
tconjgrad, tprnsfac, toptical, tcarpar, &
rhoout, tdipole, t_diis, t_diis_simple, t_diis_rot, &
tdipole, t_diis, t_diis_simple, t_diis_rot, &
tnosee, tnosep, force_pairing, tconvthrs, convergence_criteria, tionstep, nstepe, &
tsteepdesc, ekin_conv_thr, ekin_maxiter, ionic_conjugate_gradient, &
tconjgrad_ion, conv_elec, lneb, tnoseh, tuspp, etot_conv_thr
@ -109,7 +109,7 @@
USE fft, ONLY : fft_closeup
USE electrons_module, ONLY: ei, nspin, n_emp
USE diis, ONLY: allocate_diis
USE charge_density, ONLY: rhoofr, printrho
USE charge_density, ONLY: rhoofr
USE fft_base, ONLY: dfftp, dffts
USE check_stop, ONLY: check_stop_now
USE nl, ONLY: nlrh_m
@ -739,7 +739,7 @@
! ... report statistics
CALL printacc(nfi, rhoe, desc, rhoout, atomsm, htm, nstep_this_run, acc, acc_this_run)
CALL printacc(nfi, rhoe, desc, atomsm, htm, nstep_this_run, acc, acc_this_run)
CALL mp_report_buffers()
CALL mp_report()

5
CPV/mainvar.f90
View File

@ -86,9 +86,12 @@ MODULE cp_main_variables
! rhog = charge density in g space
! rhor = charge density in r space (dense grid)
! rhos = charge density in r space (smooth grid)
! rhopr since rhor is overwritten in vofrho,
! this array is used to save rhor for restart file
!
COMPLEX(DP), ALLOCATABLE :: rhog(:,:)
REAL(DP), ALLOCATABLE :: rhor(:,:), rhos(:,:)
REAL(DP), ALLOCATABLE :: rhopr(:,:)
!
TYPE (wave_descriptor) :: wfill, wempt ! wave function descriptor
! for filled and empty states
@ -160,6 +163,7 @@ MODULE cp_main_variables
!
IF( program_name == 'CP90' ) THEN
!
ALLOCATE( rhopr( nnr, nspin ) )
ALLOCATE( rhor( nnr, nspin ) )
ALLOCATE( rhos( nnrsx, nspin ) )
ALLOCATE( rhog( ng, nspin ) )
@ -221,6 +225,7 @@ MODULE cp_main_variables
IF( ALLOCATED( sfac ) ) DEALLOCATE( sfac )
IF( ALLOCATED( eigrb ) ) DEALLOCATE( eigrb )
IF( ALLOCATED( irb ) ) DEALLOCATE( irb )
IF( ALLOCATED( rhopr ) ) DEALLOCATE( rhopr )
IF( ALLOCATED( rhor ) ) DEALLOCATE( rhor )
IF( ALLOCATED( rhos ) ) DEALLOCATE( rhos )
IF( ALLOCATED( rhog ) ) DEALLOCATE( rhog )

11
CPV/move_electrons.f90
View File

@ -18,8 +18,8 @@ SUBROUTINE move_electrons( nfi, tfirst, tlast, b1, b2, b3, fion, &
USE parameters, ONLY : natx
USE control_flags, ONLY : lwf, trhow, tfor, tprnfor, thdyn
USE cg_module, ONLY : tcg
USE cp_main_variables, ONLY : eigr, bec, irb, eigrb, rhog, rhos, rhor, &
ei1, ei2, ei3, sfac, ema0bg, becdr, &
USE cp_main_variables, ONLY : eigr, bec, irb, eigrb, rhog, rhos, rhor, &
rhopr, ei1, ei2, ei3, sfac, ema0bg, becdr, &
taub, lambda, lambdam, lambdap
USE wavefunctions_module, ONLY : c0, cm, phi => cp
USE ensemble_dft, ONLY : tens, z0, c0diag, becdiag, bec0, v0s, &
@ -91,12 +91,7 @@ SUBROUTINE move_electrons( nfi, tfirst, tlast, b1, b2, b3, fion, &
!
END IF
!
#if defined (__PARA)
IF ( trhow .AND. tlast ) CALL write_rho( 47, nspin, rhor )
#else
IF ( trhow .AND. tlast ) &
WRITE(47) ( ( rhor(i,is), i = 1, nnrx ), is = 1, nspin )
#endif
IF ( tfirst .OR. tlast ) rhopr = rhor
!
! ... put core charge (if present) in rhoc(r)
!

8
CPV/print_out.f90
View File

@ -791,9 +791,8 @@
!=----------------------------------------------------------------------------=!
SUBROUTINE printacc( nfi, rhoe, desc, rhoout, atoms, ht, nstep_run, avgs, avgs_run )
SUBROUTINE printacc( nfi, rhoe, desc, atoms, ht, nstep_run, avgs, avgs_run )
USE charge_density, ONLY: printrho
USE cell_module, ONLY: boxdimensions
USE atoms_type_module, ONLY: atoms_type
USE charge_types, ONLY: charge_descriptor
@ -801,7 +800,6 @@
IMPLICIT NONE
INTEGER, INTENT(IN) :: nfi, nstep_run
LOGICAL, INTENT(IN) :: rhoout
REAL(DP), intent(in) :: rhoe(:,:,:,:)
TYPE (charge_descriptor), intent(in) :: desc
REAL (DP) :: avgs(:), avgs_run(:)
@ -812,10 +810,6 @@
RETURN
END IF
IF( rhoout ) THEN
CALL printrho(nfi, rhoe, desc, atoms, ht)
END IF
avgs = avgs / DBLE( nfi )
avgs_run = avgs_run / DBLE( nstep_run )

26
Doc/INPUT_CP
View File

@ -69,7 +69,7 @@ NAMELIST &CONTROL
calculation CHARACTER ( default = 'cp' )
a string describing the task to be performed:
'cp', 'scf', 'nscf', 'relax', 'vc-relax', 'vc-cp', 'neb',
'smd', 'cp-wf'
'smd', 'cp-wf', 'fpmd'
where :
cp = Car-Parrinello MD (includes cases 'scf' and 'relax')
scf = electron minimization
@ -82,6 +82,9 @@ calculation CHARACTER ( default = 'cp' )
neb = Nudged Elastc Band method
smd = String Method Dynamics
cp-wf = Car-Parrinello MD with Wannier functions
fpmd = CP works in FPMD compatibility mode, with all FPMD
features not yet ported in CP, but works only for
norm-conserving pseudopotentials
title CHARACTER ( default = 'MD Simulation' )
reprinted on output.
@ -1975,12 +1978,6 @@ FORMER FPMD INPUT
CHARACTER(LEN=256) :: tscradir_inp = ''
RHOOUT
LOGICAL :: tprnrho = .FALSE.
----------------------------------------------------------------------
Description of the allowed input CARDS for FPMD code
@ -2477,18 +2474,3 @@ CONSTRAINTS
Note: the first empty state has index "1" !
----------------------------------------------------------------
RHOOUT
Enable the printing of the real space charge density
to file CHARGE_DENSITY
Syntax:
RHOOUT
Where:
no parameters
----------------------------------------------------------------

3
Modules/control_flags.f90
View File

@ -45,7 +45,7 @@ MODULE control_flags
PUBLIC :: tbeg, nomore, nbeg, isave, iprint, tv0rd, nv0rd, tzeroc, tzerop, &
newnfi, tnewnfi, tfor, tpre, tzeroe, tsde, tsdp, tsdc, taurdr, &
ndr, ndw, tortho, ortho_eps, ortho_max, tstress, tprnfor, &
timing, memchk, tconjgrad, tprnsfac, toptical, tcarpar, rhoout, &
timing, memchk, tconjgrad, tprnsfac, toptical, tcarpar, &
trane, ampre, tranp, amprp, tdipole, t_diis, t_diis_simple, &
t_diis_rot, tnosee, tnosep, tnoseh, tcp, tcap, tdamp, tdampions, &
tconvthrs, tolp, convergence_criteria, tionstep, nstepe, &
@ -91,7 +91,6 @@ MODULE control_flags
LOGICAL :: tprnsfac = .FALSE. ! print out structure factor
LOGICAL :: toptical = .FALSE. ! print out optical properties
LOGICAL :: tcarpar = .FALSE. ! tcarpar is set TRUE for a "pure" Car Parrinello simulation
LOGICAL :: rhoout = .FALSE. ! print out charge densities
LOGICAL :: tdamp = .FALSE. ! Use damped dinamics for electrons
LOGICAL :: tdampions = .FALSE. ! Use damped dinamics for electrons
LOGICAL :: tatomicwfc = .FALSE. ! Use atomic wavefunctions as starting guess for ch. density

7
Modules/input_parameters.f90
View File

@ -1481,13 +1481,6 @@ MODULE input_parameters
!
LOGICAL :: tchi2_inp = .FALSE.
!
! RHOOUT
!
LOGICAL :: tprnrho = .FALSE.
!
! CLIMBING_IMAGES
!

46
Modules/read_cards.f90
View File

@ -235,12 +235,6 @@ MODULE read_cards_module
IF ( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
!
ELSE IF ( TRIM(card) == 'RHOOUT' ) THEN
!
CALL card_rhoout( input_line )
IF ( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
!
ELSE IF ( TRIM(card) == 'CLIMBING_IMAGES' ) THEN
!
CALL card_climbing_images( input_line )
@ -1790,46 +1784,6 @@ MODULE read_cards_module
! BEGIN manual
!----------------------------------------------------------------------
!
! RHOOUT
!
! Enable the printing of the real space charge density
! to file CHARGE_DENSITY
!
! Syntax:
!
! RHOOUT
!
! Where:
!
! no parameters
!
!----------------------------------------------------------------------
! END manual
!------------------------------------------------------------------------
!
SUBROUTINE card_rhoout( input_line )
!
IMPLICIT NONE
!
CHARACTER(LEN=256) :: input_line
LOGICAL, SAVE :: tread = .FALSE.
!
!
IF ( tread ) THEN
CALL errore( ' card_rhoout ', ' two occurrence ', 2 )
END IF
!
tprnrho = .TRUE.
tread = .TRUE.
!
RETURN
!
END SUBROUTINE
!
!------------------------------------------------------------------------
! BEGIN manual
!----------------------------------------------------------------------
!
! CLIMBING_IMAGES
!
! Needed to explicitly specify which images have to climb

20
Modules/read_namelists.f90
View File

@ -1543,8 +1543,8 @@ MODULE read_namelists_module
CASE ('scf')
IF( prog == 'CP' ) THEN
electron_dynamics = 'damp'
ion_dynamics = 'none'
cell_dynamics = 'none'
ion_dynamics = 'none'
cell_dynamics = 'none'
END IF
CASE ('nscf')
IF( prog == 'CP' ) &
@ -1574,30 +1574,30 @@ MODULE read_namelists_module
CASE ('relax')
IF( prog == 'CP' ) THEN
electron_dynamics = 'damp'
ion_dynamics = 'damp'
ion_dynamics = 'damp'
ELSE IF( prog == 'PW' ) THEN
ion_dynamics = 'bfgs'
END IF
CASE ( 'md', 'cp' )
IF( prog == 'CP' ) THEN
electron_dynamics = 'verlet'
ion_dynamics = 'verlet'
ion_dynamics = 'verlet'
ELSE IF( prog == 'PW' ) THEN
ion_dynamics = 'verlet'
END IF
CASE ('vc-relax')
IF( prog == 'CP' ) THEN
electron_dynamics = 'damp'
ion_dynamics = 'damp'
cell_dynamics = 'damp-pr'
ion_dynamics = 'damp'
cell_dynamics = 'damp-pr'
ELSE IF( prog == 'PW' ) THEN
ion_dynamics = 'damp'
END IF
CASE ( 'vc-md', 'vc-cp' )
IF( prog == 'CP' ) THEN
electron_dynamics = 'verlet'
ion_dynamics = 'verlet'
cell_dynamics = 'pr'
ion_dynamics = 'verlet'
cell_dynamics = 'pr'
ELSE IF( prog == 'PW' ) THEN
ion_dynamics = 'beeman'
END IF
@ -1626,6 +1626,10 @@ MODULE read_namelists_module
!
! Compatibility with old FPMD
!
IF ( prog == 'PW' ) &
CALL errore( sub_name, ' calculation ' // &
& TRIM( calculation ) // ' not implemented ', 1 )
!
electron_dynamics = 'sd'
ion_dynamics = 'none'
cell_dynamics = 'none'