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- important bug fix, core correction in CP was not properly set, 

the bug was introduced with the reorganization of the fft.
- NEB working with CP/FPMD (new calculation fpmd-neb added to check
  all the scf engines)
- Clean-ups


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2993 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
cavazzon 2006-04-02 21:29:28 +00:00
parent 897475cc13
commit de345b52c3
17 changed files with 181 additions and 364 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
CPV/compute_fes_grads.f90
View File

@ -142,7 +142,7 @@ SUBROUTINE compute_fes_grads( N_in, N_fin, stat )
!
IF ( .NOT. frozen(image) ) THEN
!
tcpu = get_clock( program_name )
tcpu = get_clock( 'CP' )
!
IF ( nimage > 1 ) THEN
!

2
CPV/compute_scf.f90
View File

@ -71,7 +71,7 @@ SUBROUTINE compute_scf( N_in, N_fin, stat )
!
scradir = outdir
!
tcpu = get_clock( program_name )
tcpu = get_clock( 'CP' )
!
WRITE( UNIT = iunpath, FMT = scf_fmt ) tcpu, image
!

2
CPV/cplib.f90
View File

@ -2814,7 +2814,7 @@
! ===================================================================
! calculation exchange and correlation energy and potential
! -------------------------------------------------------------------
IF (nlcc_any) CALL add_cc(rhoc,rhog,rhor)
IF ( nlcc_any ) CALL add_cc( rhoc, rhog, rhor )
!
CALL exch_corr_h( nspin, rhog, rhor, rhoc, sfac, exc, dxc, self_sxc )

6
CPV/cpr.f90
View File

@ -831,7 +831,8 @@ SUBROUTINE terminate_run()
USE kinds, ONLY : DP
USE io_global, ONLY : stdout, ionode
USE cp_main_variables, ONLY : acc
USE cg_module, ONLY : tcg, print_clock_tcg
USE cg_module, ONLY : tcg, print_clock_tcg
USE mp, ONLY : mp_report
!
IMPLICIT NONE
!
@ -852,6 +853,7 @@ SUBROUTINE terminate_run()
!
CALL print_clock( 'initialize' )
CALL print_clock( 'total_time' )
CALL print_clock( 'main_loop' )
CALL print_clock( 'formf' )
CALL print_clock( 'rhoofr' )
CALL print_clock( 'vofrho' )
@ -878,6 +880,8 @@ SUBROUTINE terminate_run()
CALL print_clock( 'rsg' )
if (tcg) call print_clock_tcg()
!
CALL mp_report()
!
1974 FORMAT( 1X,2I5,3F10.4,2X,3F10.4 )
1975 FORMAT( /1X,'Scaled coordinates '/1X,'species',' atom #' )
1976 FORMAT( 1X,2I5,3F10.4 )

10
CPV/cprstart.f90
View File

@ -133,15 +133,7 @@ PROGRAM main
!
ELSE
!
IF( program_name == 'CP90' ) THEN
!
CALL cpr_loop( 1 )
!
ELSE IF( program_name == 'FPMD' ) THEN
!
CALL fpmd_loop( 0 )
!
END IF
CALL cpr_loop( 1 )
!
END IF
!

8
CPV/dealloc.f90
View File

@ -58,6 +58,10 @@ SUBROUTINE deallocate_modules_var()
USE pseudo_projector, ONLY : fnl, projector, deallocate_projector
USE groups_module, ONLY : deallocate_groups
USE ions_positions, ONLY : deallocate_ions_positions
USE reciprocal_space_mesh, ONLY: deallocate_gkvec
USE optical_properties, ONLY : optical_closeup
USE guess, ONLY : guess_closeup
USE kohn_sham_states, ONLY : ks_states_closeup
!
IMPLICIT NONE
!
@ -121,6 +125,10 @@ SUBROUTINE deallocate_modules_var()
CALL deallocate_sic()
CALL deallocate_metagga()
CALL ions_nose_deallocate()
CALL deallocate_gkvec()
CALL optical_closeup()
CALL guess_closeup()
CALL ks_states_closeup()
!
RETURN
!

6
CPV/fromscra.f90
View File

@ -433,6 +433,12 @@ CONTAINS
adum = 0.D0
!
END IF
IF( iprsta > 1 ) THEN
!
! Printout values at step 0, useful for debugging
!
CALL printout( nfi, atoms, 0.0d0, 0.0d0, ttprint, ht, adum, adum, edft )
!
END IF

16
CPV/gsmesh.f90
View File

@ -54,7 +54,7 @@
PRIVATE
PUBLIC :: recvecs_units, newgk, gindex_closeup
PUBLIC :: recvecs_units, newgk, deallocate_gkvec
PUBLIC :: gkmask_l, gkcutz_l, gkx_l, gk_l
! ... end of module-scope declarations
@ -195,13 +195,15 @@
RETURN
END SUBROUTINE newgk
!=----------------------------------------------------------------------------=!
SUBROUTINE gindex_closeup
IMPLICIT NONE
SUBROUTINE deallocate_gkvec
IF( ALLOCATED( gk_l ) ) DEALLOCATE( gk_l )
IF( ALLOCATED( gkx_l ) ) DEALLOCATE( gkx_l )
IF( ALLOCATED( gkcutz_l ) ) DEALLOCATE( gkcutz_l )
IF( ALLOCATED( gkmask_l ) ) DEALLOCATE( gkmask_l )
RETURN
END SUBROUTINE gindex_closeup
END SUBROUTINE deallocate_gkvec
!=----------------------------------------------------------------------------=!
END MODULE reciprocal_space_mesh

11
CPV/input.f90
View File

@ -57,7 +57,16 @@ MODULE input
!
IF( TRIM( calculation ) == 'fpmd' ) program_name = 'FPMD'
!
lneb = ( TRIM( calculation ) == 'neb' )
IF( TRIM( calculation ) == 'fpmd-neb' ) THEN
!
program_name = 'FPMD'
lneb = .TRUE.
!
ELSE
!
lneb = ( TRIM( calculation ) == 'neb' )
!
END IF
!
lsmd = ( TRIM( calculation ) == 'smd' )
!

144
CPV/main.f90
View File

@ -96,7 +96,7 @@
tsteepdesc, ekin_conv_thr, ekin_maxiter, ionic_conjugate_gradient, &
tconjgrad_ion, conv_elec, lneb, tnoseh, tuspp, etot_conv_thr, tdamp
USE atoms_type_module, ONLY: atoms_type
USE print_out_module, ONLY: printout, print_time, print_sfac, &
USE print_out_module, ONLY: printout, print_sfac, &
printacc
USE cell_module, ONLY: movecell, press, boxdimensions, updatecell
USE empty_states, ONLY: empty
@ -121,11 +121,9 @@
USE kohn_sham_states, ONLY: ks_states_force_pairing
USE io_global, ONLY: ionode
USE io_global, ONLY: stdout
USE optical_properties, ONLY: opticalp, optical_closeup
USE optical_properties, ONLY: opticalp
USE wave_functions, ONLY: update_wave_functions
USE mp, ONLY: mp_report
USE runsd_module, ONLY: runsd
USE guess, ONLY: guess_closeup
USE input, ONLY: iosys
USE cell_base, ONLY: alat, a1, a2, a3, cell_kinene, velh
USE cell_base, ONLY: frich, greash
@ -144,8 +142,6 @@
USE cell_base, ONLY: cell_gamma
USE grid_subroutines, ONLY: realspace_grids_init, realspace_grids_para
!
USE reciprocal_space_mesh, ONLY: gindex_closeup
!
USE reciprocal_vectors, ONLY: &
g, & ! G-vectors square modulus
gx, & ! G-vectors component
@ -204,9 +200,8 @@
REAL(DP) :: ekinc, ekcell, ekinp, erhoold, maxfion
REAL(DP) :: derho
REAL(DP) :: ekincs( nspinx )
REAL(DP) :: s1, s2, s3, s4, s5, s6, s7, s8
REAL(DP) :: timernl, timerho, timevof, timepre
REAL(DP) :: timeform, timerd, timeorto, timeloop
REAL(DP) :: timepre
REAL(DP) :: timerd, timeorto
REAL(DP) :: ekmt(3,3) = 0.0d0
REAL(DP) :: hgamma(3,3) = 0.0d0
REAL(DP) :: temphh(3,3) = 0.0d0
@ -221,8 +216,6 @@
REAL(DP) :: fccc, vnosep
REAL(DP), EXTERNAL :: cclock
!
! ... end of declarations
!
@ -236,19 +229,18 @@
ekinc = 0.0_DP
ekcell = 0.0_DP
timepre = 0.0_DP
timernl = 0.0_DP
timerho = 0.0_DP
timevof = 0.0_DP
timerd = 0.0_DP
timeorto = 0.0_DP
timeform = 0.0_DP
timeloop = 0.0_DP
fccc = 1.0d0
nstep_this_run = 0
ttexit = .FALSE.
MAIN_LOOP: DO
s3 = cclock()
call start_clock( 'main_loop' )
! ... increment simulation steps counter
!
@ -264,11 +256,12 @@
! ... set the right flags for the current MD step
!
if(.not.tcg) then
ttprint = ( MOD(nfi, iprint) == 0 ) .OR. ( iprsta > 2 )
else
ttprint = .true.
endif
IF ( .NOT. tcg ) THEN
ttprint = ( MOD(nfi, iprint) == 0 ) .OR. ( iprsta > 2 ) .OR. ttexit
ELSE
ttprint = .TRUE.
ENDIF
!
ttsave = MOD(nfi, isave) == 0
!
ttconvchk = tconvthrs%active .AND. ( MOD( nfi, tconvthrs%nstep ) == 0 )
@ -289,8 +282,6 @@
!
END IF
IF( memchk ) CALL memstat(0)
IF( thdyn .AND. tnoseh ) THEN
!
CALL cell_nosevel( vnhh, xnhh0, xnhhm, delt )
@ -309,8 +300,6 @@
!
END IF
IF(memchk) CALL memstat(1)
IF( tfor .OR. thdyn ) THEN
!
! ... ionic positions aren't fixed, recompute structure factors
@ -321,8 +310,6 @@
!
END IF
IF(memchk) CALL memstat(2)
IF( thdyn ) THEN
!
! the simulation cell isn't fixed, recompute local
@ -332,11 +319,6 @@
!
END IF
IF(memchk) CALL memstat(3)
s4 = cclock()
timeform = s4 - s3
IF( ttdiis .AND. t_diis_simple ) THEN
!
! ... perform DIIS minimization on electronic states
@ -390,28 +372,16 @@
!
END IF
IF(memchk) CALL memstat(4)
! ... compute nonlocal pseudopotential
!
atoms0%for = 0.0d0
!
edft%enl = nlrh_m( c0, wfill, ttforce, atoms0, occn, bec, becdr, eigr)
IF(memchk) CALL memstat(5)
s5 = cclock()
timernl = s5 - s4
! ... compute the new charge density "rhor"
!
CALL rhoofr( nfi, c0, wfill, occn, rhor, ht0)
IF(memchk) CALL memstat(6)
s6 = cclock()
timerho = s6 - s5
! ... vofrhos compute the new DFT potential "vpot", and energies "edft",
! ... ionc forces "fion" and stress "pail".
!
@ -420,11 +390,6 @@
! CALL debug_energies( edft ) ! DEBUG
IF(memchk) CALL memstat(7)
s7 = cclock()
timevof = s7 - s6
! ... Car-Parrinello dynamics for the electrons
!
IF( ttcarpar ) THEN
@ -483,8 +448,6 @@
!
END IF
IF(memchk) CALL memstat(8)
! ... Ions Dynamics
!
ekinp = 0.d0 ! kinetic energy of ions
@ -542,8 +505,7 @@
END IF
IF(memchk) CALL memstat(10)
call stop_clock( 'main_loop' )
! ... Here find Empty states eigenfunctions and eigenvalues
!
@ -597,7 +559,9 @@
tconv = tconv .AND. ( ekinc < tconvthrs%ekin )
END IF
!
tconv = tconv .AND. ( maxfion < tconvthrs%force )
IF( .NOT. lneb ) THEN
tconv = tconv .AND. ( maxfion < tconvthrs%force )
END IF
!
IF( ionode ) THEN
!
@ -610,9 +574,9 @@
ekinc, tconvthrs%ekin, derho, tconvthrs%derho, maxfion, tconvthrs%force
!
IF( tconv ) THEN
WRITE( stdout,fmt="(3X,'MAIN: convergence achieved for system relaxation')")
WRITE( stdout,fmt="(3X,'MAIN: convergence achieved for system relaxation',/)")
ELSE
WRITE( stdout,fmt="(3X,'MAIN: convergence NOT achieved for system relaxation')")
WRITE( stdout,fmt="(3X,'MAIN: convergence NOT achieved for system relaxation',/)")
END IF
!
END IF
@ -628,8 +592,6 @@
CALL printout( nfi, atoms0, ekinc, ekcell, ttprint, ht0, acc, acc_this_run, edft)
IF(memchk) CALL memstat(11)
! ... Update variables
IF ( .NOT. ttdiis ) THEN
@ -673,8 +635,6 @@
END IF
IF(memchk) CALL memstat(12)
frich = frich * greash
! ... stop the code if either the file .cp_stop is present or the
@ -685,10 +645,36 @@
! ... stop if only the electronic minimization was required
! IF(.NOT. (tfor .OR. thdyn) .AND. ttdiis ) tstop = .TRUE.
tstop = tstop .OR. tconv
ttexit = tstop .OR. ( nfi >= nomore )
tstop = tstop .OR. tconv .OR. ( nfi >= nomore )
!
!
tstop = tstop .OR. ttexit
!
IF( tstop ) THEN
!
! ... all condition to stop the code are satisfied
!
IF( ttprint ) THEN
!
! ... we are in a step where printing is active,
! ... exit immediately
!
ttexit = .TRUE.
!
ELSE IF( .NOT. ttexit ) THEN
!
! ... perform an additional step, in order to compute
! ... quantity to print out
!
ttexit = .TRUE.
!
CYCLE MAIN_LOOP
!
END IF
!
END IF
!
! ... write the restart file
!
IF( ttsave .OR. ttexit ) THEN
@ -696,21 +682,6 @@
taui, cdmi, htm, ht0, rhor, vpot )
END IF
IF( ttexit .AND. .NOT. ttprint ) THEN
!
! When code stop write to stdout quantities regardles of the value of nfi
! but do not print if MOD( nfi, iprint ) == 0
!
CALL printout( nfi, atoms0, ekinc, ekcell, ttexit, ht0, acc, acc_this_run, edft)
!
END IF
s8 = cclock()
timeloop = s8 - s3
CALL print_time( ttprint, ttexit, timeform, timernl, timerho, &
timevof, timerd, timeorto, timeloop, timing )
! ... loop back
!
IF( ttexit ) EXIT MAIN_LOOP
@ -745,7 +716,6 @@
! ... report statistics
CALL printacc(nfi, nstep_this_run, acc, acc_this_run)
CALL mp_report()
DO iunit = 10, 99
IF( iunit == stdout ) CYCLE
@ -756,20 +726,6 @@
END IF
END DO
! ... free memory
IF( allocated( c0 ) ) deallocate(c0)
IF( allocated( cp ) ) deallocate(cp)
IF( allocated( cm ) ) deallocate(cm)
IF( allocated( ce ) ) deallocate(ce)
CALL optical_closeup()
CALL gindex_closeup
CALL guess_closeup
CALL ks_states_closeup
CALL deallocate_modules_var()
RETURN
END SUBROUTINE cpmain

75
CPV/main_loops.f90
View File

@ -93,8 +93,9 @@ SUBROUTINE cpr_loop( nloop )
!
USE kinds, ONLY : DP
USE ions_base, ONLY : nat
USE control_flags, ONLY : lmetadyn
USE control_flags, ONLY : lmetadyn, program_name
USE metadyn_base, ONLY : metadyn_init
USE main_module, ONLY : cpmain
!
IMPLICIT NONE
!
@ -129,7 +130,15 @@ SUBROUTINE cpr_loop( nloop )
!
DO iloop = 1, nloop
!
CALL cprmain( tau(1,1), fion(1,1), etot )
IF( program_name == 'CP90' ) THEN
!
CALL cprmain( tau(1,1), fion(1,1), etot )
!
ELSE
!
CALL cpmain( tau, fion, etot )
!
END IF
!
CALL memstat( 1 )
!
@ -144,65 +153,3 @@ SUBROUTINE cpr_loop( nloop )
RETURN
!
END SUBROUTINE cpr_loop
!
!----------------------------------------------------------------------------
SUBROUTINE fpmd_loop( iloop )
!----------------------------------------------------------------------------
!
USE kinds, ONLY : DP
USE main_module, ONLY : cpmain
USE input_parameters, ONLY : restart_mode
USE io_files, ONLY : outdir
USE ions_base, ONLY : nat
USE io_global, ONLY : stdout
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: iloop
!
CHARACTER(LEN=256), SAVE :: outdir_orig
!
REAL(DP), ALLOCATABLE :: tau(:,:)
REAL(DP), ALLOCATABLE :: fion(:,:)
REAL(DP) :: etot
!
!
IF ( iloop == 1 ) outdir_orig = outdir
!
IF ( iloop > 1 ) THEN
!
restart_mode = 'restart'
!
END IF
!
SELECT CASE( iloop )
CASE( 1 )
!
outdir = TRIM( outdir_orig ) // '/' // 'image01'
!
CASE( 2 )
!
outdir = TRIM( outdir_orig ) // '/' // 'image02'
!
END SELECT
!
! ... Car-Parrinello main routine
!
IF ( nat > 0 ) THEN
!
ALLOCATE( tau( 3, nat ) )
ALLOCATE( fion( 3, nat ) )
!
ELSE
!
CALL errore( ' fpmd_loop ', ' nat less or equal 0 ', 1 )
!
END IF
!
CALL init_run()
!
CALL cpmain( tau, fion, etot )
!
RETURN
!
END SUBROUTINE fpmd_loop

88
CPV/nlcc.f90
View File

@ -146,6 +146,11 @@
use gvecp, only: ngm
use atom, only: nlcc
USE fft_module, ONLY: invfft
USE io_global, ONLY: stdout
USE mp_global, ONLY: intra_image_comm
USE cell_base, ONLY: omega
USE mp, ONLY: mp_sum
USE control_flags, ONLY: iprsta
implicit none
@ -157,6 +162,7 @@
COMPLEX(DP), ALLOCATABLE :: vtemp(:), psi(:)
REAL(DP) :: fac
REAL(DP) :: rsum
integer :: is, ig
ALLOCATE( vtemp( ngm ), psi( dfftp%nnr ) )
@ -174,16 +180,20 @@
rhoetg( 1:ngm ) = rhoetg( 1:ngm ) + vtemp( 1:ngm )
! rhoetr = 1.0d0 * rhoetr + INVFFT( vtemp )
! CALL pinvfft( rhoetr, vtemp, 1.0d0 )
CALL rho2psi( 'Dense', psi, dfftp%nnr, vtemp, ngm )
CALL invfft( 'Dense', psi, dfftp%nr1, dfftp%nr2, dfftp%nr3, dfftp%nr1x, dfftp%nr2x, dfftp%nr3x )
IF( SIZE( rhoetr ) /= SIZE( psi ) ) &
CALL errore( " add_core_charge ", " inconsistent sizes ", 1 )
IF( iprsta > 2 ) THEN
rsum = DBLE( SUM( psi ) ) * omega / DBLE( dfftp%nr1 * dfftp%nr2 * dfftp%nr3 )
CALL mp_sum( rsum, intra_image_comm )
WRITE( stdout, 10 ) rsum
10 FORMAT( 3X, 'Core Charge = ', D14.6 )
END IF
rhoetr(:) = rhoetr(:) + DBLE( psi )
@ -294,50 +304,68 @@
!-----------------------------------------------------------------------
subroutine add_cc(rhoc,rhog,rhor)
subroutine add_cc( rhoc, rhog, rhor )
!-----------------------------------------------------------------------
!
! add core correction to the charge density for exch-corr calculation
!
use electrons_base, only: nspin
use recvecs_indexes, only: np
USE kinds, ONLY: DP
use electrons_base, only: nspin
use control_flags, only: iprsta
use io_global, only: stdout
use mp_global, only: intra_image_comm
use cell_base, only: omega
use recvecs_indexes, only: np
USE mp, ONLY: mp_sum
! this isn't really needed, but if I remove it, ifc 7.1
! gives an "internal compiler error"
use reciprocal_vectors, only: gstart
use gvecp, only: ngm
use grid_dimensions, only: nr1, nr2, nr3, &
nr1x, nr2x, nr3x, nnr => nnrx
USE fft_module, ONLY: fwfft
nr1x, nr2x, nr3x, nnrx
USE fft_module, ONLY: fwfft
!
implicit none
real(8), intent(in) :: rhoc(nnr)
real(8), intent(inout):: rhor(nnr,nspin)
complex(8), intent(inout):: rhog(ngm,nspin)
complex(8), allocatable :: wrk1( : )
!
REAL(DP), INTENT(IN) :: rhoc( nnrx )
REAL(DP), INTENT(INOUT):: rhor( nnrx, nspin )
COMPLEX(DP), INTENT(INOUT):: rhog( ngm, nspin )
!
COMPLEX(DP), ALLOCATABLE :: wrk1( : )
!
integer ig, ir, iss, isup, isdw
!
! In r-space:
!
if (nspin.eq.1) then
integer :: ig, ir, iss, isup, isdw
REAL(DP) :: rsum
!
IF( iprsta > 2 ) THEN
rsum = SUM( rhoc ) * omega / DBLE(nr1*nr2*nr3)
CALL mp_sum( rsum, intra_image_comm )
WRITE( stdout, 10 ) rsum
10 FORMAT( 3X, 'Core Charge = ', D14.6 )
END IF
!
! In r-space:
!
if ( nspin .eq. 1 ) then
iss=1
call DAXPY(nnr,1.d0,rhoc,1,rhor(1,iss),1)
call DAXPY(nnrx,1.d0,rhoc,1,rhor(1,iss),1)
else
isup=1
isdw=2
call DAXPY(nnr,0.5d0,rhoc,1,rhor(1,isup),1)
call DAXPY(nnr,0.5d0,rhoc,1,rhor(1,isdw),1)
call DAXPY(nnrx,0.5d0,rhoc,1,rhor(1,isup),1)
call DAXPY(nnrx,0.5d0,rhoc,1,rhor(1,isdw),1)
end if
! rhoc(r) -> rhoc(g) (wrk1 is used as work space)
allocate( wrk1( nnr ) )
do ir=1,nnr
wrk1(ir)=rhoc(ir)
end do
!
! rhoc(r) -> rhoc(g) (wrk1 is used as work space)
!
allocate( wrk1( nnrx ) )
wrk1(:) = rhoc(:)
call fwfft('Dense',wrk1,nr1,nr2,nr3,nr1x,nr2x,nr3x)
! In g-space:
!
! In g-space:
!
if (nspin.eq.1) then
do ig=1,ngm
rhog(ig,iss)=rhog(ig,iss)+wrk1(np(ig))
@ -534,7 +562,7 @@
end do
endif
!
call invfft('Box',qv,nr1b,nr2b,nr3b,nr1bx,nr2bx,nr3bx,isa)
call invfft('Box',qv,nr1b,nr2b,nr3b,nr1bx,nr2bx,nr3bx,isa+ia)
!
call box2grid(irb(1,ia+isa),1,qv,wrk1)
if (nfft.eq.2) call box2grid(irb(1,ia+1+isa),2,qv,wrk1)

150
CPV/print_out.f90
View File

@ -32,8 +32,8 @@
PUBLIC :: printout_new
PUBLIC :: printout, printmain
PUBLIC :: print_time, print_sfac, printacc, print_legend
PUBLIC :: printout
PUBLIC :: print_sfac, printacc, print_legend
PUBLIC :: cp_print_rho
!=----------------------------------------------------------------------------=!
@ -473,49 +473,6 @@
RETURN
END SUBROUTINE printout
!=----------------------------------------------------------------------------=!
SUBROUTINE printmain( tbeg, taurdr, atoms )
use ions_module, only: print_scaled_positions
USE atoms_type_module, ONLY: atoms_type
implicit none
logical TBEG,TAURDR
TYPE (atoms_type) :: atoms
if(ionode) then
WRITE( stdout,*)
WRITE( stdout,*) ' ===> MAIN (FROM FILE NDR) <==='
WRITE( stdout,*)
IF(.NOT.TBEG) THEN
WRITE( stdout,*) ' Initial cell (HT0) from restart file NDR'
ELSE
WRITE( stdout,*) ' Initial cell (HT0) from input file'
END IF
WRITE( stdout,*)
IF(TAURDR) THEN
WRITE( stdout,10)
ELSE
WRITE( stdout,9)
END IF
call print_scaled_positions(atoms, stdout )
end if
35 FORMAT(3(1X,F6.2),6X,F6.4,14X,I5)
9 FORMAT(' SCALED ATOMIC COORDINATES (FROM NDR) : ')
10 FORMAT(' SCALED ATOMIC COORDINATES (FROM STDIN): ')
555 FORMAT(3(4X,3(1X,F8.4)))
600 FORMAT(4X,I3,3(2X,F12.8))
RETURN
END SUBROUTINE printmain
!=----------------------------------------------------------------------------=!
SUBROUTINE print_legend()
@ -543,109 +500,6 @@
!=----------------------------------------------------------------------------=!
SUBROUTINE print_time( tprint, texit, timeform_ , timernl_ , timerho_ , &
timevof_ , timerd_ , timeorto_ , timeloop_ , timing )
USE potentials, ONLY: print_vofrho_time
USE stress, ONLY: print_stress_time
USE printout_base, ONLY: pprefix
IMPLICIT NONE
REAL(DP) :: timeform_ , timernl_ , timerho_ , timevof_ , timerd_
REAL(DP) :: timeorto_ , timeloop_
LOGICAL, INTENT(IN) :: timing, tprint, texit
REAL(DP) :: timeav
REAL(DP), SAVE :: timesum = 0.0d0
INTEGER, SAVE :: index = 0
CHARACTER(LEN=256) :: file_name
timeform = timeform + timeform_
timernl = timernl + timernl_
timerho = timerho + timerho_
timevof = timevof + timevof_
timerd = timerd + timerd_
timeorto = timeorto + timeorto_
timeloop = timeloop + timeloop_
timecnt = timecnt + 1
! IF( timing .AND. ( tprint .OR. texit ) ) THEN
IF( timing ) THEN
IF( ionode ) THEN
file_name = trim(pprefix)//'.tmv'
CALL open_and_append( opt_unit, file_name )
IF( index == 0 ) WRITE( opt_unit, 940 )
CALL print_vofrho_time( opt_unit )
CLOSE( opt_unit )
940 FORMAT(' ESR FWFFT XC HAR INVFFT STRESS TOT')
file_name = trim(pprefix)//'.tms'
CALL open_and_append( opt_unit, file_name )
IF( index == 0 ) WRITE( opt_unit, 920 )
CALL print_stress_time( opt_unit )
CLOSE( opt_unit )
920 FORMAT(' EK EXC ESR EH EL ENL TOT')
file_name = trim(pprefix)//'.tml'
CALL open_and_append( opt_unit, file_name )
IF( index == 0 ) WRITE( opt_unit, 910 )
IF( timecnt > 0 ) THEN
timeform = timeform / timecnt
timernl = timernl / timecnt
timerho = timerho / timecnt
timevof = timevof / timecnt
timerd = timerd / timecnt
timeorto = timeorto / timecnt
timeloop = timeloop / timecnt
WRITE( opt_unit, 999 ) TIMEFORM, TIMERNL, TIMERHO, TIMEVOF, TIMERD, TIMEORTO, TIMELOOP
999 FORMAT(7(F9.3))
END IF
CLOSE( opt_unit )
910 FORMAT(' FORM NLRH RHOOFR VOFRHO FORCE ORTHO LOOP')
index = index + 1
timesum = timesum + timeloop
END IF
timeform = 0.0d0
timernl = 0.0d0
timerho = 0.0d0
timevof = 0.0d0
timerd = 0.0d0
timeorto = 0.0d0
timeloop = 0.0d0
timecnt = 0
END IF
IF ( texit ) THEN
IF( index > 0 ) timeav = timesum / DBLE( MAX( index, 1 ) )
IF (ionode) THEN
WRITE( stdout,*)
WRITE( stdout, fmt='(3X,"Execution time statistics (SEC)")')
WRITE( stdout, fmt='(3X,"Mean time for MD step ..",F12.3)') timeav
END IF
CALL print_clock( 'fft' )
CALL print_clock( 'ffts' )
CALL print_clock( 'fftw' )
CALL print_clock( 'fftb' )
ENDIF
RETURN
END SUBROUTINE print_time
!=----------------------------------------------------------------------------=!
SUBROUTINE print_sfac( rhoe, sfac )
USE mp_global, ONLY: me_image, nproc_image, intra_image_comm

1
CPV/restart_sub.f90
View File

@ -493,7 +493,6 @@ MODULE from_restart_module
USE energies, ONLY : dft_energy_type
USE cell_module, ONLY : boxdimensions, gethinv, alat
USE cell_base, ONLY : r_to_s, s_to_r
USE print_out_module, ONLY : printmain
USE nl, ONLY : nlrh_m
USE potentials, ONLY : vofrhos
USE forces, ONLY : dforce_all

7
Modules/griddim.f90
View File

@ -157,8 +157,9 @@
nr2sx = nr2s
nr3sx = good_fft_dimension(nr3s)
IF ( nr1s > nr1 .or. nr2s > nr2 .or. nr3s > nr3 ) &
CALL errore(' realspace_grids_init ', ' smooth grid larger than dense grid?',1)
IF ( nr1s > nr1 .or. nr2s > nr2 .or. nr3s > nr3 ) THEN
CALL errore(' realspace_grids_init ', ' smooth grid larger than dense grid?',1)
END IF
IF( nr1b < 1 ) nr1b = 1
IF( nr2b < 1 ) nr2b = 1
@ -178,7 +179,7 @@
nr3bl = nr3b
IF ( nr1b > nr1 .or. nr2b > nr2 .or. nr3b > nr3 ) THEN
CALL errore(' realspace_grids_init ', ' box grid larger than dense grid?',1)
CALL errore(' realspace_grids_init ', ' box grid larger than dense grid?',1)
END IF
RETURN

5
Modules/input_parameters.f90
View File

@ -109,13 +109,14 @@ MODULE input_parameters
! 'smd' = String Method search of the Minimum Energy Path (MEP)
! 'cp-wf' = Car-Parrinello with wannier functions
! 'fpmd' = Compatibility with the old FPMD code
! 'fpmd-neb' = NEB using fpmd as scf engine
! 'metadyn' = meta-dynamics (Laio-Parrinello dynamics)
CHARACTER(LEN=80) :: calculation_allowed(15)
CHARACTER(LEN=80) :: calculation_allowed(16)
DATA calculation_allowed / 'scf', 'nscf', 'relax', 'md', 'cp', &
'vc-relax', 'vc-md', 'vc-cp', 'phonon', 'bands', 'neb', 'smd', &
'cp-wf', 'fpmd', 'metadyn' /
'cp-wf', 'fpmd', 'metadyn', 'fpmd-neb' /
! Allowed value for calculation parameters

12
Modules/read_namelists.f90
View File

@ -1344,7 +1344,7 @@ MODULE read_namelists_module
CALL errore( sub_name, ' opt_scheme '''// &
& TRIM( opt_scheme )//''' not allowed ', 1 )
!
IF ( calculation == 'neb' .OR. calculation == 'smd' ) THEN
IF ( calculation == 'neb' .OR. calculation == 'smd' .OR. calculation == 'fpmd-neb' ) THEN
!
IF ( phase_space == 'coarse-grained' ) THEN
!
@ -1571,6 +1571,14 @@ MODULE read_namelists_module
!
END IF
!
CASE ( 'fpmd-neb' )
!
! ... "path" optimizations using fpmd as scf engine
!
electron_dynamics = 'damp'
ion_dynamics = 'none'
cell_dynamics = 'none'
!
CASE ( 'smd' )
!
IF( prog == 'CP' ) THEN
@ -1755,6 +1763,7 @@ MODULE read_namelists_module
TRIM( calculation ) == 'cp-wf' .OR. &
TRIM( calculation ) == 'neb' .OR. &
TRIM( calculation ) == 'fpmd' .OR. &
TRIM( calculation ) == 'fpmd-neb' .OR. &
TRIM( calculation ) == 'metadyn' ) READ( 5, ions, iostat = ios )
!
END IF
@ -1775,6 +1784,7 @@ MODULE read_namelists_module
TRIM( calculation ) == 'vc-cp' .OR. &
TRIM( calculation ) == 'vc-md' .OR. &
TRIM( calculation ) == 'fpmd' .OR. &
TRIM( calculation ) == 'fpmd-neb' .OR. &
TRIM( calculation ) == 'vc-md' ) THEN
READ( 5, cell, iostat = ios )
END IF