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All namelists and cards moved to Modules/input_parameters.f90 . 

From now on, all new input variables should be added
  to this module, and then copied to the code internal
  variables in the input.f90 subroutine
The namelists and cards parsers are in :
  Modules/read_namelists.f90 and Modules/read_cards.f90

files input_parameters.f90 read_namelists.f90 read_cards.f90
are shared by all codes, while each code has its own version
of input.f90 ( used to copy input values into internals variables ).

EXAMPLE:
 suppose you need to add a new input variable called "pippo"
 to the namelist control, then:

1) add pippo to the input_parameters.f90 file containing the
   namelist control

   INTEGER :: pippo = 0
   NAMELIST / control / ....., pippo

   remember: always set an initialization value!

2) add pippo to the control_default subroutine
   ( cantained in module  read_namelists.f90 )

   subroutine control_default( prog )
     ...
     IF( prog == 'PW' ) pippo = 10
     ...
   end subroutine

   this routine set the default value for pippo,
   that could vary with the code

3) add pippo to the control_bcast subroutine
   ( cantained in module  read_namelists.f90 )

   subroutine control_bcast( )
     ...
     call mp_bcast( pippo )
     ...
   end subroutine


4) add pippo to the control_checkin subroutine
   ( cantained in module  read_namelists.f90 )

   subroutine control_checking( prog )
     ...
     IF( pippo < 0 ) &
       CALL error(' control_checkin ',' variable pippo less than 0 ', 1 )
     ...
   end subroutine

5) Copy the value of pippo in the code internal variables
   ( file input.f90 )

   subroutine iosys()
     use input_parameters, only: ...., pippo
     use pwcom, only: ....., myvar
     ...
     call read_namelists( 'PW' )
     ...
     myvar =  pippo
     ...
   end subroutine


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@282 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
cavazzon 2003-07-31 13:24:20 +00:00
parent 0deeeaba5b
commit da47185a66
6 changed files with 827 additions and 2215 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
CPV/cpr.f90
View File

@ -88,6 +88,7 @@
use parameters, only: nacx, natx, nsx, nbndxx
use constants, only: pi, factem
use psfiles, only: psfile, pseudo_dir
use input_cp, only: iosys2
!
implicit none
!
@ -191,8 +192,10 @@
real(kind=8) xnhh0(3,3),xnhhm(3,3),xnhhp(3,3),vnhh(3,3),temphh(3,3)
!
integer ibrav, k, ii, l, m
real(kind=8) ekinh, alfar, temphc, alfap, twmass, frich, tolp, &
real(kind=8) ekinh, alfar, temphc, alfap, frich, tolp, &
& factp, temp1, temp2, temph, greash, qnh, randy, amprp(nsx)
logical :: twmass
!
! program starts here
!

1332
CPV/input.f90
View File

File diff suppressed because it is too large Load Diff

95
Modules/input_parameters.f90
View File

@ -100,8 +100,9 @@
! 'vc-md' = variable-cell Car-Parrinello (-Rahman) dynamics
CHARACTER(LEN=80) :: calculation_allowed(7)
DATA calculation_allowed / 'scf', 'relax', 'md', 'cp', 'vc-relax', 'vc-md', 'vc-cp' /
CHARACTER(LEN=80) :: calculation_allowed(9)
DATA calculation_allowed / 'scf', 'nscf', 'relax', 'md', 'cp', &
'vc-relax', 'vc-md', 'vc-cp', 'phonon' /
! Allowed value for calculation parameters
@ -199,10 +200,21 @@
! disk_io = 'high', 'default', 'low', 'minimal'
! Specify the amount of I/O activities ( not used in FPMD )
LOGICAL :: tefield = .FALSE.
LOGICAL :: dipfield = .FALSE.
LOGICAL :: lberry = .FALSE.
INTEGER :: gdir = 0
INTEGER :: nppstr = 0
NAMELIST / control / title, calculation, verbosity, restart_mode, &
nstep, iprint, isave, tstress, tprnfor, dt, ndr, ndw, outdir, prefix, &
max_seconds, ekin_conv_thr, etot_conv_thr, forc_conv_thr, &
pseudo_dir, disk_io
pseudo_dir, disk_io, tefield, dipfield, lberry, gdir, nppstr
!
!=----------------------------------------------------------------------------=!
@ -296,6 +308,8 @@
! 'from_input' fixed occupations given in the input
! ( see card 'OCCUPATIONS' )
CHARACTER(LEN=80) :: smearing = 'gaussian'
REAL(dbl) :: degauss = 0.0d0
! parameter for the smearing functions
! NOT used in FPMD-N
@ -340,21 +354,41 @@
REAL(dbl) :: starting_magnetization( nsx ) = 0.0d0
! ONLY PWSCF
LOGICAL :: lda_plus_U = .FALSE.
LOGICAL :: lda_plus_u = .FALSE.
! ONLY PWSCF
REAL(dbl) :: Hubbard_U(nsx) = 0.0d0
REAL(dbl) :: hubbard_u(nsx) = 0.0d0
! ONLY PWSCF
REAL(dbl) :: Hubbard_alpha(nsx) = 0.0d0
REAL(dbl) :: hubbard_alpha(nsx) = 0.0d0
! ONLY PWSCF
NAMELIST / system / ibrav, celldm, nat, ntyp, nbnd, nelec, &
REAL(dbl) :: a = 0.0d0
REAL(dbl) :: c = 0.0d0
REAL(dbl) :: b = 0.0d0
REAL(dbl) :: cosab = 0.0d0
REAL(dbl) :: cosac = 0.0d0
REAL(dbl) :: cosbc = 0.0d0
INTEGER :: edir = 0
REAL(dbl) :: emaxpos = 0.0d0
REAL(dbl) :: eopreg = 0.0d0
REAL(dbl) :: eamp = 0.0d0
NAMELIST / system / ibrav, celldm, a, b, c, cosab, cosac, cosbc, nat, ntyp, nbnd, nelec, &
ecutwfc, ecutrho, nr1, nr2, nr3, nr1s, nr2s, nr3s, nr1b, nr2b, nr3b, &
nosym, starting_magnetization, occupations, degauss, ngauss, &
nelup, neldw, nspin, ecfixed, qcutz, q2sigma, xc_type, &
lda_plus_U, Hubbard_U, Hubbard_alpha
lda_plus_U, Hubbard_U, Hubbard_alpha, &
edir, emaxpos, eopreg, eamp, smearing
!=----------------------------------------------------------------------------=!
! ELECTRONS Namelist Input Parameters
@ -392,18 +426,20 @@
! This parameter apply only when using 'cg' electronic or
! ionic dynamics
CHARACTER(LEN=80) :: electron_dynamics = 'sd'
! electron_dynamics = 'sd'* | 'cg' | 'damp' | 'md' | 'none' | 'diis'
CHARACTER(LEN=80) :: electron_dynamics = 'none'
! electron_dynamics = 'default' | 'sd' | 'cg' | 'damp' | 'md' | 'none' | 'diis'
! set how electrons shold be moved
! 'none' electronic degrees of fredom (d.o.f.) are kept fixed
! 'sd' steepest descent algorithm is used to minimize electronic d.o.f.
! 'cg' conjugate gradient algorithm is used to minimize electronic d.o.f.
! 'diis' DIIS algorithm is used to minimize electronic d.o.f.
! 'damp' damped dynamics is used to propagate electronic d.o.f.
! 'verlet' standard Verlet algorithm is used to propagate electronic d.o.f.
! 'none' electronic degrees of fredom (d.o.f.) are kept fixed
! 'sd' steepest descent algorithm is used to minimize electronic d.o.f.
! 'cg' conjugate gradient algorithm is used to minimize electronic d.o.f.
! 'diis' DIIS algorithm is used to minimize electronic d.o.f.
! 'damp' damped dynamics is used to propagate electronic d.o.f.
! 'verlet' standard Verlet algorithm is used to propagate electronic d.o.f.
! 'default' the value depends on variable "calculation"
CHARACTER(LEN=80) :: electron_dynamics_allowed(6)
DATA electron_dynamics_allowed / 'sd', 'cg', 'damp', 'verlet', 'none', 'diis' /
CHARACTER(LEN=80) :: electron_dynamics_allowed(7)
DATA electron_dynamics_allowed &
/ 'default', 'sd', 'cg', 'damp', 'verlet', 'none', 'diis' /
REAL(dbl) :: electron_damping = 0.0d0
! meaningful only if " electron_dynamics = 'damp' "
@ -582,7 +618,7 @@
! define how to mix wave functions
! NOT used in FPMD
INTEGER :: mixing_beta = 0.0d0
REAL(dbl) :: mixing_beta = 0.0d0
! parameter for wave function mixing
! NOT used in FPMD
@ -601,6 +637,9 @@
INTEGER :: diago_david_ndim = 10
! NOT used in FPMD
INTEGER :: diago_diis_ndim = 10
! NOT used in FPMD
INTEGER :: diago_diis_buff = 10
! buffer for diis diagonalization
! NOT used in FPMD
@ -635,7 +674,7 @@
diis_rothr, diis_ethr, diis_chguess, mixing_mode, &
mixing_beta, mixing_ndim, mixing_fixed_ns, diago_cg_maxiter, diago_david_ndim, &
diago_diis_buff, diago_diis_start, diago_diis_keep, diagonalization, &
startingpot, startingwfc , conv_thr
startingpot, startingwfc , conv_thr, diago_diis_ndim
!
!=----------------------------------------------------------------------------=!
@ -652,8 +691,9 @@
! 'damp' damped dynamics is used to propagate ions
! 'verlet' standard Verlet algorithm is used to propagate ions
CHARACTER(LEN=80) :: ion_dynamics_allowed(5)
DATA ion_dynamics_allowed / 'sd', 'cg', 'damp', 'verlet', 'none' /
CHARACTER(LEN=80) :: ion_dynamics_allowed(9)
DATA ion_dynamics_allowed / 'sd', 'cg', 'damp', 'verlet', 'none', &
'bfgs', 'constrained-bfgs', 'constrained-verlet', 'beeman' /
REAL(dbl) :: ion_radius(nsx) = 0.5d0
! pseudo-atomic radius of the i-th atomic species
@ -724,7 +764,7 @@
INTEGER :: ion_maxstep = 1000
! maximum number of step in ionic minimization
INTEGER :: upscale = 0
REAL(dbl) :: upscale = 0.0d0
! This variable is NOT used in FPMD
CHARACTER(LEN=80) :: potential_extrapolation = 'default'
@ -755,8 +795,8 @@
! 'sd' steepest descent algorithm is used to minimize the cell
! 'pr' standard Verlet algorithm is used to propagate the cell
CHARACTER(LEN=80) :: cell_dynamics_allowed(3)
DATA cell_dynamics_allowed / 'sd', 'pr', 'none' /
CHARACTER(LEN=80) :: cell_dynamics_allowed(6)
DATA cell_dynamics_allowed / 'sd', 'pr', 'none', 'w', 'damp-pr', 'damp-w' /
CHARACTER(LEN=80) :: cell_velocities = 'default'
! cell_velocities = 'zero' | 'default'*
@ -890,7 +930,7 @@
! ... k-points inputs
LOGICAL :: tk_inp = .FALSE.
REAL(dbl) :: xk(3,npkx) = 0.0d0, wk(npkx) = 0.0d0
INTEGER :: nks = 0, nk1 = 0, nk2 = 0, nk3 = 0, k1 = 0, k2 = 0, k3 = 0
INTEGER :: nkstot = 0, nk1 = 0, nk2 = 0, nk3 = 0, k1 = 0, k2 = 0, k3 = 0
CHARACTER(LEN=80) :: k_points = 'gamma'
! k_points = 'automatic' | 'crystal' | 'tpiba' | 'gamma'*
! select the k points mesh
@ -960,6 +1000,7 @@
! CELL_PARAMETERS
!
REAL(dbl) :: rd_ht(3,3) = 0.0d0
CHARACTER(len=80) :: cell_symmetry = 'none'
LOGICAL :: trd_ht = .FALSE.
!

161
Modules/read_cards.f90
View File

@ -25,6 +25,10 @@
IMPLICIT NONE
SAVE
PRIVATE
PUBLIC :: read_cards
! end of module-scope declarations
! ----------------------------------------------
@ -69,7 +73,7 @@
! ... KPOINTS
k_points = 'gamma'
tk_inp = .FALSE.
nks = 1
nkstot = 1
nk1 = 0
nk2 = 0
nk3 = 0
@ -108,11 +112,14 @@
SUBROUTINE read_cards( prog )
USE parser, ONLY: capital
CHARACTER(LEN=2) :: prog ! calling program ( FP, PW, CP )
CHARACTER(LEN=256) :: input_line
CHARACTER(LEN=80) :: card
LOGICAL :: tend
INTEGER :: i
CALL card_default_values( prog )
@ -123,6 +130,11 @@
READ (input_line, *) card
DO i = 1, LEN_TRIM( input_line )
input_line( i : i ) = capital( input_line( i : i ) )
END DO
IF ( TRIM(card) == 'ATOMIC_SPECIES' ) THEN
CALL card_atomic_species( input_line, prog )
@ -134,46 +146,62 @@
ELSE IF ( TRIM(card) == 'SETNFI' ) THEN
CALL card_setnfi( input_line )
ELSE IF( TRIM(card) == '2DPROCMESH' ) THEN
CALL card_2dprocmesh( input_line )
IF( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
write (6,'(a)') 'Warning: card '//trim(input_line)//' ignored'
ELSE IF( TRIM(card) == 'OPTICAL' ) THEN
CALL card_optical( input_line )
IF( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
write (6,'(a)') 'Warning: card '//trim(input_line)//' ignored'
ELSE IF( TRIM(card) == 'CONSTRAINTS' ) THEN
CALL card_constraints( input_line )
IF( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
write (6,'(a)') 'Warning: card '//trim(input_line)//' ignored'
ELSE IF( TRIM(card) == 'VHMEAN' ) THEN
CALL card_vhmean( input_line )
IF( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
write (6,'(a)') 'Warning: card '//trim(input_line)//' ignored'
ELSE IF( TRIM(card) == 'DIPOLE' ) THEN
CALL card_dipole( input_line )
IF( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
write (6,'(a)') 'Warning: card '//trim(input_line)//' ignored'
ELSE IF( TRIM(card) == 'ESR' ) THEN
CALL card_esr( input_line )
IF( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
write (6,'(a)') 'Warning: card '//trim(input_line)//' ignored'
ELSE IF( TRIM(card) == 'K_POINTS' ) THEN
CALL card_kpoints( input_line )
IF( prog == 'CP' .AND. ionode ) &
write (6,'(a)') 'Warning: card '//trim(input_line)//' ignored'
ELSE IF( TRIM(card) == 'NEIGHBOURS' ) THEN
CALL card_neighbours( input_line )
IF( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
write (6,'(a)') 'Warning: card '//trim(input_line)//' ignored'
ELSE IF( TRIM(card) == 'OCCUPATIONS' ) THEN
CALL card_occupations( input_line )
IF( prog == 'PW' .AND. ionode ) &
write (6,'(a)') 'Warning: card '//trim(input_line)//' ignored'
ELSE IF( TRIM(card) == 'PSTAB' ) THEN
CALL card_pstab( input_line )
IF( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
write (6,'(a)') 'Warning: card '//trim(input_line)//' ignored'
ELSE IF( TRIM(card) == 'CELL_PARAMETERS' ) THEN
@ -182,22 +210,32 @@
ELSE IF( TRIM(card) == 'TURBO' ) THEN
CALL card_turbo( input_line )
IF( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
write (6,'(a)') 'Warning: card '//trim(input_line)//' ignored'
ELSE IF( TRIM(card) == 'ION_VELOCITIES' ) THEN
CALL card_ion_velocities( input_line )
IF( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
write (6,'(a)') 'Warning: card '//trim(input_line)//' ignored'
ELSE IF( TRIM(card) == 'KSOUT' ) THEN
CALL card_ksout( input_line )
IF( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
write (6,'(a)') 'Warning: card '//trim(input_line)//' ignored'
ELSE IF( TRIM(card) == 'KSOUT_EMPTY' ) THEN
CALL card_ksout_empty( input_line )
IF( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
write (6,'(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 (6,'(a)') 'Warning: card '//trim(input_line)//' ignored'
ELSE
@ -354,20 +392,21 @@
rd_pos = 0.d0
na_inp = 0
IF( matches("crystal", input_line ) ) THEN
IF( matches("CRYSTAL", input_line ) ) THEN
atomic_positions = 'crystal'
ELSE IF( matches("bohr", input_line ) ) THEN
ELSE IF( matches("BOHR", input_line ) ) THEN
atomic_positions = 'bohr'
ELSE IF( matches("angstrom", input_line ) ) THEN
ELSE IF( matches("ANGSTROM", input_line ) ) THEN
atomic_positions = 'angstrom'
ELSE IF( matches("alat", input_line ) ) THEN
ELSE IF( matches("ALAT", input_line ) ) THEN
atomic_positions = 'alat'
ELSE
IF( TRIM( ADJUSTL( input_line ) ) /= 'ATOMIC_POSITIONS' ) &
CALL errore( ' read_cards ', ' unknow unit option for ATOMIC_POSITION: '&
&//input_line, 1 )
IF ( prog == 'FP' ) atomic_positions = 'crystal'
IF ( prog == 'FP' ) atomic_positions = 'bohr'
IF ( prog == 'CP' ) atomic_positions = 'bohr'
IF ( prog == 'PW' ) atomic_positions = 'alat'
END IF
DO ia = 1, nat
@ -401,17 +440,19 @@
na_inp( is ) = na_inp( is ) + 1
END DO
tscal = .TRUE.
IF ( atomic_positions == 'bohr' ) THEN
tscal = .FALSE.
ELSE IF( atomic_positions == 'angstrom' ) THEN
rd_pos = rd_pos * angstrom_au
tscal = .FALSE.
ELSE IF( atomic_positions == 'alat' ) THEN
rd_pos = rd_pos * celldm(1) ! Remember celldm(i) = alat
tscal = .FALSE.
ELSE
IF( prog /= 'PW' ) THEN
tscal = .TRUE.
IF ( atomic_positions == 'bohr' ) THEN
tscal = .FALSE.
ELSE IF( atomic_positions == 'angstrom' ) THEN
rd_pos = rd_pos * angstrom_au
tscal = .FALSE.
ELSE IF( atomic_positions == 'alat' ) THEN
rd_pos = rd_pos * celldm(1) ! Remember celldm(i) = alat
tscal = .FALSE.
ELSE
tscal = .TRUE.
END IF
END IF
tapos = .TRUE.
@ -471,26 +512,60 @@
CHARACTER(LEN=256) :: input_line
INTEGER :: i
LOGICAL, SAVE :: tread = .FALSE.
IF( tread ) THEN
CALL errore(' card_kpoints ', ' two occurrence ', 2 )
END IF
IF( matches("automatic", input_line ) ) THEN
IF( matches("AUTOMATIC", input_line ) ) THEN
! automatic generation of k-points
k_points = 'automatic'
ELSE IF( matches("crystal", input_line ) ) THEN
ELSE IF( matches("CRYSTAL", input_line ) ) THEN
! input k-points are in crystal (reciprocal lattice) axis
k_points = 'crystal'
ELSE IF( matches("tpiba", input_line ) ) THEN
ELSE IF( matches("TPIBA", input_line ) ) THEN
! input k-points are in 2pi/a units
k_points = 'tpiba'
ELSE IF( matches("gamma", input_line ) ) THEN
ELSE IF( matches("GAMMA", input_line ) ) THEN
! Only Gamma (k=0) is used
k_points = 'gamma'
ELSE
! by default, input k-points are in 2pi/a units
k_points = 'tpiba'
END IF
CALL read_line( input_line )
READ(input_line,*) nks
DO i = 1, nks
CALL read_line( input_line )
READ(input_line,*) xk(1,i), xk(2,i), xk(3,i), wk(i)
END DO
IF( k_points == 'automatic' ) THEN
!
! automatic generation of k-points
!
nkstot = 0
CALL read_line( input_line )
READ (input_line, *) nk1, nk2, nk3, k1, k2 ,k3
ELSE IF( ( k_points == 'tpiba' ) .OR. ( k_points == 'crystal' ) ) THEN
!
! input k-points are in 2pi/a units
!
CALL read_line( input_line )
READ (input_line, *) nkstot
DO i = 1, nkstot
CALL read_line( input_line )
READ(input_line,*) xk(1,i), xk(2,i), xk(3,i), wk(i)
END DO
ELSE IF( k_points == 'gamma' ) THEN
nkstot = 1
xk( :, 1 ) = 0.0d0
wk( 1 ) = 1.0d0
END IF
tread = .TRUE.
tk_inp = .TRUE.
RETURN
@ -555,17 +630,6 @@
! END manual
! ----------------------------------------------------------------
SUBROUTINE card_2dprocmesh( input_line )
IMPLICIT NONE
CHARACTER(LEN=256) :: input_line
LOGICAL, SAVE :: tread = .FALSE.
IF( tread ) THEN
CALL errore(' card_2dprocmesh ', ' two occurrence ', 2 )
END IF
t2dpegrid_inp = .TRUE.
tread = .TRUE.
RETURN
END SUBROUTINE
! ----------------------------------------------------------------
! BEGIN manual
@ -903,19 +967,28 @@
! ----------------------------------------------------------------
SUBROUTINE card_cell_parameters( input_line )
USE parser, ONLY: matches
IMPLICIT NONE
CHARACTER(LEN=256) :: input_line
INTEGER :: i, j
LOGICAL, SAVE :: tread = .FALSE.
IF( tread ) THEN
CALL errore(' card_cell_parameters ', ' two occurrence ', 2 )
END IF
DO i=1,3
if ( matches('HEXAGONAL',input_line) ) then
cell_symmetry = 'hexagonal'
else
cell_symmetry = 'cubic'
end if
DO i = 1, 3
CALL read_line( input_line )
READ (input_line,*) (rd_ht(i,j),j=1,3)
READ (input_line,*) ( rd_ht( i, j ), j = 1, 3 )
END DO
trd_ht = .TRUE.
tread = .TRUE.
tread = .TRUE.
RETURN
END SUBROUTINE

422
Modules/read_namelists.f90
View File

@ -6,76 +6,97 @@
! or http://www.gnu.org/copyleft/gpl.txt .
!
! AB INITIO COSTANT PRESSURE MOLECULAR DYNAMICS
! ----------------------------------------------
! Car-Parrinello Parallel Program
! Carlo Cavazzoni
! ----------------------------------------------
! BEGIN manual
MODULE read_namelists_module
MODULE read_namelists_module
! this module handles the reading of input data
! ----------------------------------------------
! list of routines in this module:
! SUBROUTINE iosys
! ----------------------------------------------
!
! END manual
! ----------------------------------------------------------------------
! this module handles the reading of input namelists
! written by: Carlo Cavazzoni
! --------------------------------------------------
USE kinds
USE parameters
USE input_parameters
USE constants, ONLY: factem, kb_au, au_kb, K_BOLTZMAN_AU, angstrom_au, UMA_AU, pi
USE constants, ONLY: factem, kb_au, au_kb, k_boltzman_au, angstrom_au, &
uma_au, pi
IMPLICIT NONE
SAVE
PRIVATE
PUBLIC :: read_namelists
! end of module-scope declarations
! ----------------------------------------------
CONTAINS
! subroutines
! ----------------------------------------------
!=----------------------------------------------------------------------------=!
!
! Variables initialization for Namelist CONTROL
!
!=----------------------------------------------------------------------------=!
SUBROUTINE control_defaults( prog )
! ... Variables initialization for CONTROL
CHARACTER(LEN=2) :: prog ! specify the calling program
title = 'MD Simulation'
calculation = 'cp'
! ( 'scf' | 'nscf' | 'phonon' | 'relax' | 'md' | 'cp' | 'vc-relax' | 'vc-md' | 'vc-cp' )
IF( prog == 'PW' ) THEN
title = ' '
calculation = 'scf'
ELSE
title = 'MD Simulation'
calculation = 'cp'
END IF
verbosity = 'default'
restart_mode = 'restart'
nstep = 10
iprint = 10
IF( prog == 'PW' ) restart_mode = 'from_scratch'
IF( prog == 'CP' ) restart_mode = 'restart'
IF( prog == 'FP' ) restart_mode = 'restart'
nstep = 50
IF( prog == 'PW' ) iprint = 100000
IF( prog == 'CP' ) iprint = 10
IF( prog == 'FP' ) iprint = 10
isave = 100
tstress = .FALSE.
tprnfor = .FALSE.
dt = 1.0d0
dt = 1.0d0
ndr = 50
ndw = 50
outdir = './' ! use the path specified as Outdir and the filename prefix to store the output
prefix = 'cp' ! use the path specified as Outdir and the filename prefix to store the output
pseudo_dir = './' ! directory containing the pseudopotentials
max_seconds = 1.d+6
IF( prog == 'PW' ) prefix = 'pwscf'
IF( prog == 'CP' ) prefix = 'cp'
IF( prog == 'FP' ) prefix = 'cp'
IF( prog /= 'PW' ) pseudo_dir = './' ! directory containing the pseudopotentials
max_seconds = 1.d+6
ekin_conv_thr = 1.d-6
etot_conv_thr = 1.d-5
forc_conv_thr = 1.d-4
etot_conv_thr = 1.d-4
forc_conv_thr = 1.d-3
disk_io = 'default'
electron_maxstep = 100
tefield = .FALSE.
dipfield = .FALSE.
lberry = .FALSE.
gdir = 0
nppstr = 0
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
!
! Variables initialization for Namelist SYSTEM
!
!=----------------------------------------------------------------------------=!
SUBROUTINE system_defaults( prog )
! ... Variables initialization for SYSTEM
CHARACTER(LEN=2) :: prog ! specify the calling program
ibrav = -1
celldm = (/ 0.d0, 0.d0, 0.d0, 0.d0, 0.d0, 0.d0 /)
a = 0.0d0
b = 0.0d0
c = 0.0d0
cosab = 0.0d0
cosac = 0.0d0
cosbc = 0.0d0
nat = 0
ntyp = 0
nbnd = 0
@ -92,26 +113,38 @@
nr2b = 0
nr3b = 0
occupations = 'fixed'
smearing = 'gaussan'
degauss = 0.d0
ngauss = 0
nelup = 0
neldw = 0
nspin = 1
nosym = .TRUE.
IF( prog == 'PW' ) nosym = .FALSE.
IF( prog == 'CP' ) nosym = .TRUE.
IF( prog == 'FP' ) nosym = .TRUE.
ecfixed = 0.d0
qcutz = 0.d0
q2sigma = 0.01d0
xc_type = 'PZ'
nosym = .FALSE.
starting_magnetization = 0.0d0
lda_plus_U = .FALSE.
Hubbard_U = 0.0d0
Hubbard_alpha = 0.0d0
edir = 1
emaxpos = 0.5d0
eopreg = 0.1d0
eamp = 1.0d-3
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
!
! Variables initialization for Namelist ELECTRONS
!
!=----------------------------------------------------------------------------=!
SUBROUTINE electrons_defaults( prog )
! ... Variables initialization for ELECTRONS
CHARACTER(LEN=2) :: prog ! specify the calling program
emass = 400.d0
emass_cutoff = 2.5d0
@ -125,13 +158,18 @@
electron_temperature = 'not_controlled' ! ( 'nose' | 'not_controlled' | 'rescaling')
ekincw = 0.001d0
fnosee = 1.0d0
startingwfc = 'random'
ampre = 0.0d0
grease = 1.0d0
IF( prog == 'FP' ) grease = 0.0d0
twall = .FALSE.
startingpot = ' '
conv_thr = 0.00001
IF( prog == 'PW' ) THEN
startingwfc = 'atomic'
startingpot = 'atomic'
ELSE
startingwfc = 'random'
startingpot = ' '
END IF
conv_thr = 1.d-6
empty_states_nbnd = 0
empty_states_maxstep = 100
empty_states_delt = 0.0d0
@ -167,13 +205,22 @@
IF( prog == 'FP' ) diago_david_ndim = 0
diago_diis_buff = 200
IF( prog == 'FP' ) diago_diis_buff = 0
diago_diis_start = 0
diago_diis_ndim = 3
IF( prog == 'FP' ) diago_diis_ndim = 0
diago_diis_start = 2
IF( prog == 'FP' ) diago_diis_start = 2
diago_diis_keep = .FALSE.
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
!
! Variables initialization for Namelist IONS
!
!=----------------------------------------------------------------------------=!
SUBROUTINE ions_defaults( prog )
! ... Variables initialization for IONS
CHARACTER(LEN=2) :: prog ! specify the calling program
ion_dynamics = 'none'
! ( 'sd' | 'cg' | 'damp' | 'verlet' | 'none' )
@ -193,12 +240,19 @@
ion_nstepe = 1
ion_maxstep = 100
upscale = 0
IF( prog == 'PW' ) upscale = 10
potential_extrapolation = 'default'
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
!
! Variables initialization for Namelist CELL
!
!=----------------------------------------------------------------------------=!
SUBROUTINE cell_defaults( prog )
! ... Variables initialization for CELL
CHARACTER(LEN=2) :: prog ! specify the calling program
cell_parameters = 'default'
cell_dynamics = 'none' ! ( 'sd' | 'pr' | 'none' | 'w' | 'damp-pr' | 'damp-w' )
@ -218,19 +272,28 @@
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
!
! Variables initialization for Namelist PHONON
!
!=----------------------------------------------------------------------------=!
SUBROUTINE phonon_defaults( prog )
! ... Variables initialization for PHONON
CHARACTER(LEN=2) :: prog ! specify the calling program
modenum = 0
xqq = 0.0d0
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
!
! Broadcast variables values for Namelist CONTROL
!
!=----------------------------------------------------------------------------=!
SUBROUTINE control_bcast()
USE io_global, ONLY: ionode_id
USE mp, ONLY: mp_bcast
! ... CONTROL Variables Broadcast
CALL mp_bcast( title, ionode_id )
CALL mp_bcast( calculation, ionode_id )
CALL mp_bcast( verbosity, ionode_id )
@ -251,15 +314,31 @@
CALL mp_bcast( forc_conv_thr, ionode_id )
CALL mp_bcast( pseudo_dir, ionode_id )
CALL mp_bcast( disk_io, ionode_id )
CALL mp_bcast( tefield, ionode_id )
CALL mp_bcast( dipfield, ionode_id )
CALL mp_bcast( lberry, ionode_id )
CALL mp_bcast( gdir, ionode_id )
CALL mp_bcast( nppstr, ionode_id )
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
!
! Broadcast variables values for Namelist SYSTEM
!
!=----------------------------------------------------------------------------=!
SUBROUTINE system_bcast()
USE io_global, ONLY: ionode_id
USE mp, ONLY: mp_bcast
! ... SYSTEM Variables Broadcast
CALL mp_bcast( ibrav, ionode_id )
CALL mp_bcast( celldm, ionode_id )
CALL mp_bcast( a, ionode_id )
CALL mp_bcast( b, ionode_id )
CALL mp_bcast( c, ionode_id )
CALL mp_bcast( cosab, ionode_id )
CALL mp_bcast( cosac, ionode_id )
CALL mp_bcast( cosbc, ionode_id )
CALL mp_bcast( nat, ionode_id )
CALL mp_bcast( ntyp, ionode_id )
CALL mp_bcast( nbnd, ionode_id )
@ -276,6 +355,7 @@
CALL mp_bcast( nr2b, ionode_id ) ! not used in fpmd
CALL mp_bcast( nr3b, ionode_id ) ! not used in fpmd
CALL mp_bcast( occupations, ionode_id ) ! not used in fpmd
CALL mp_bcast( smearing, ionode_id ) ! not used in fpmd
CALL mp_bcast( degauss, ionode_id ) ! not used in fpmd
CALL mp_bcast( ngauss, ionode_id ) ! not used in fpmd
CALL mp_bcast( nelup, ionode_id )
@ -291,13 +371,22 @@
CALL mp_bcast( lda_plus_U, ionode_id )
CALL mp_bcast( Hubbard_U, ionode_id )
CALL mp_bcast( Hubbard_alpha, ionode_id )
CALL mp_bcast( edir, ionode_id )
CALL mp_bcast( emaxpos, ionode_id )
CALL mp_bcast( eopreg, ionode_id )
CALL mp_bcast( eamp, ionode_id )
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
!
! Broadcast variables values for Namelist ELECTRONS
!
!=----------------------------------------------------------------------------=!
SUBROUTINE electrons_bcast()
USE io_global, ONLY: ionode_id
USE mp, ONLY: mp_bcast
! ... ELECTRONS Variables Broadcast
CALL mp_bcast( emass, ionode_id )
CALL mp_bcast( emass_cutoff, ionode_id )
CALL mp_bcast( orthogonalization, ionode_id )
@ -346,15 +435,21 @@
CALL mp_bcast( diago_cg_maxiter, ionode_id )
CALL mp_bcast( diago_david_ndim, ionode_id )
CALL mp_bcast( diago_diis_buff, ionode_id )
CALL mp_bcast( diago_diis_ndim, ionode_id )
CALL mp_bcast( diago_diis_start, ionode_id )
CALL mp_bcast( diago_diis_keep, ionode_id )
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
!
! Broadcast variables values for Namelist IONS
!
!=----------------------------------------------------------------------------=!
SUBROUTINE ions_bcast()
USE io_global, ONLY: ionode_id
USE mp, ONLY: mp_bcast
! ... IONS Variables Broadcast
CALL mp_bcast( ion_dynamics, ionode_id )
CALL mp_bcast( ion_radius, ionode_id )
CALL mp_bcast( ion_damping, ionode_id )
@ -374,10 +469,15 @@
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
!
! Broadcast variables values for Namelist CELL
!
!=----------------------------------------------------------------------------=!
SUBROUTINE cell_bcast()
USE io_global, ONLY: ionode_id
USE mp, ONLY: mp_bcast
! ... CELL Variables Broadcast
CALL mp_bcast( cell_parameters, ionode_id )
CALL mp_bcast( cell_dynamics, ionode_id )
CALL mp_bcast( cell_velocities, ionode_id )
@ -393,6 +493,12 @@
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
!
! Broadcast variables values for Namelist PHONON
!
!=----------------------------------------------------------------------------=!
SUBROUTINE phonon_bcast()
USE io_global, ONLY: ionode_id
USE mp, ONLY: mp_bcast
@ -401,6 +507,12 @@
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
!
! Check input values for Namelist CONTROL
!
!=----------------------------------------------------------------------------=!
SUBROUTINE control_checkin( prog )
CHARACTER(LEN=2) :: prog ! specify the calling program
CHARACTER(LEN=80) :: msg
@ -442,35 +554,51 @@
IF( disk_io /= 'default' ) &
CALL errore( sub_name,' disk_io not implemented yet ',-1)
END IF
IF( calculation /= 'cp' ) THEN
! msg = ' could not execute '//TRIM(calculation)//' calculation'
! CALL errore( sub_name, TRIM(msg), -1)
END IF
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
!
! Check input values for Namelist SYSTEM
!
!=----------------------------------------------------------------------------=!
SUBROUTINE system_checkin( prog )
CHARACTER(LEN=2) :: prog ! specify the calling program
CHARACTER(LEN=80) :: msg
CHARACTER(LEN=20) :: sub_name = ' system_checkin '
IF( ibrav < -1 .OR. ibrav > 14 ) &
IF( ibrav < 0 .OR. ibrav > 14 ) &
CALL errore( sub_name ,' ibrav out of range ', MAX( 1, ibrav) )
IF( celldm(1) == 0.0d0 ) &
CALL errore( sub_name ,' celldm invalid values ', 1)
IF( nat < 1 .OR. nat > natx ) &
CALL errore( sub_name ,' nat out of range ', MAX( nat, 1) )
IF( ( ibrav /= 0 ) .AND. ( celldm(1) == 0.d0 ) .AND. ( a == 0.d0 ) ) &
CALL errore(' iosys ',' invalid lattice parameters ( celldm or a )', 1 )
IF( nat < 1 ) &
CALL errore( sub_name ,' nat less than one ', MAX( nat, 1) )
IF( nat > natx ) &
CALL errore( sub_name ,' nat too large, increase NATX ', MAX( nat, 1) )
IF( ntyp < 1 ) &
CALL errore( sub_name ,' ntyp less than one ', MAX( ntyp, 1) )
IF( ntyp < 1 .OR. ntyp > nsx ) &
CALL errore( sub_name ,' ntyp out of range ', MAX( ntyp, 1) )
IF( nbnd < 1 .OR. nbnd > nbndxx ) &
CALL errore( sub_name ,' nbnd out of range ', MAX(nbnd, 1) )
IF( nelec < 1 .OR. nelec > 2*nbnd ) &
CALL errore( sub_name ,' nelec out of range ', MAX(nelec, 1) )
CALL errore( sub_name ,' ntyp too large, increase NSX ', MAX( ntyp, 1) )
IF( prog /= 'PW' ) THEN
IF( nbnd < 1 .OR. nbnd > nbndxx ) &
CALL errore( sub_name ,' nbnd out of range ', MAX(nbnd, 1) )
IF( nelec < 1 .OR. nelec > 2*nbnd ) &
CALL errore( sub_name ,' nelec out of range ', MAX(nelec, 1) )
END IF
IF( nspin < 1 .OR. nspin > nspinx ) &
CALL errore( sub_name ,' nelec out of range ', MAX(nspin, 1 ) )
IF( ecutwfc <= 0.0d0 ) &
CALL errore( sub_name ,' ecutwfc out of range ',-1)
CALL errore( sub_name ,' ecutwfc out of range ',1)
IF( ecutrho < 0.0d0 ) &
CALL errore( sub_name ,' ecutrho out of range ',-1)
CALL errore( sub_name ,' ecutrho out of range ',1)
IF( prog == 'FP' ) THEN
IF( nr1 /= 0 ) &
CALL errore( sub_name ,' nr1 is not used in FPMD ',-1)
@ -520,6 +648,12 @@
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
!
! Check input values for Namelist ELECTRONS
!
!=----------------------------------------------------------------------------=!
SUBROUTINE electrons_checkin( prog )
CHARACTER(LEN=2) :: prog ! specify the calling program
CHARACTER(LEN=80) :: msg
@ -574,6 +708,8 @@
CALL errore( sub_name, ' diago_david_ndim not used in FPMD ',-1)
IF( diago_diis_buff /= 0 ) &
CALL errore( sub_name, ' diago_diis_buff not used in FPMD ',-1)
IF( diago_diis_ndim /= 0 ) &
CALL errore( sub_name, ' diago_diis_buff not used in FPMD ',-1)
IF( diago_diis_start /= 0 ) &
CALL errore( sub_name, ' diago_diis_start not used in FPMD ',-1)
IF( diago_diis_keep ) &
@ -586,6 +722,12 @@
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
!
! Check input values for Namelist IONS
!
!=----------------------------------------------------------------------------=!
SUBROUTINE ions_checkin( prog )
CHARACTER(LEN=2) :: prog ! specify the calling program
CHARACTER(LEN=80) :: msg
@ -616,6 +758,12 @@
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
!
! Check input values for Namelist CELL
!
!=----------------------------------------------------------------------------=!
SUBROUTINE cell_checkin( prog )
CHARACTER(LEN=2) :: prog ! specify the calling program
CHARACTER(LEN=80) :: msg
@ -644,13 +792,22 @@
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
!
! Check input values for Namelist PHONON
!
!=----------------------------------------------------------------------------=!
SUBROUTINE phonon_checkin( prog )
CHARACTER(LEN=2) :: prog ! specify the calling program
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
!
! Set values according to the "calculation" variable
!
!=----------------------------------------------------------------------------=!
SUBROUTINE fixval( prog )
@ -659,65 +816,78 @@
CHARACTER(LEN=80) :: msg
CHARACTER(LEN=20) :: sub_name = ' fixval '
IF( prog == 'FP' ) THEN
IF( electron_dynamics /= 'none' .OR. ion_dynamics /= 'none' .OR. cell_dynamics /= 'none' ) THEN
WRITE(6,*)
WRITE(6,fmt="(3X,'Dynamics parameters from input, ', /, 3X, &
& 'one or more of electron_dynamics, ion_dynamics OR cell_dynamics ', /, 3X, &
& 'parameters specified, calculation parameter ''',A,''' is ignored')") TRIM(calculation)
RETURN
END IF
END IF
IF( prog == 'PW' ) startingpot = 'atomic'
SELECT CASE ( TRIM(calculation) )
CASE ('scf')
IF( prog == 'FP' ) electron_dynamics = 'sd'
IF( prog == 'CP' ) electron_dynamics = 'damp'
IF( prog == 'FP' ) THEN
electron_dynamics = 'sd'
ion_dynamics = 'none'
cell_dynamics = 'none'
END IF
IF( prog == 'CP' ) THEN
electron_dynamics = 'damp'
ion_dynamics = 'none'
cell_dynamics = 'none'
END IF
CASE ('nscf')
IF( prog == 'FP' ) CALL errore( sub_name,' calculation '//calculation//' not implemented ',1)
IF( prog == 'CP' ) occupations = 'bogus'
IF( prog == 'CP' ) electron_dynamics = 'damp'
IF( prog == 'PW' ) startingpot = 'file'
CASE ('phonon')
IF( prog == 'FP' ) CALL errore( sub_name,' calculation '//calculation//' not implemented ',1)
IF( prog == 'CP' ) CALL errore( sub_name,' calculation '//calculation//' not implemented ',1)
IF( prog == 'PW' ) startingpot = 'file'
CASE ('relax')
IF( prog == 'FP' ) electron_dynamics = 'sd'
IF( prog == 'CP' ) electron_dynamics = 'damp'
IF( prog == 'FP' ) ion_dynamics = 'damp'
IF( prog == 'CP' ) ion_dynamics = 'damp'
CASE ('md')
IF( prog == 'FP' ) electron_dynamics = 'verlet'
IF( prog == 'FP' ) ion_dynamics = 'verlet'
CASE ('cp')
IF( prog == 'FP' ) electron_dynamics = 'verlet'
IF( prog == 'FP' ) ion_dynamics = 'verlet'
IF( prog == 'CP' ) electron_dynamics = 'verlet'
IF( prog == 'CP' ) ion_dynamics = 'verlet'
IF( prog == 'FP' ) THEN
electron_dynamics = 'sd'
ion_dynamics = 'damp'
ELSE IF( prog == 'CP' ) THEN
electron_dynamics = 'damp'
ion_dynamics = 'damp'
ELSE IF( prog == 'PW' ) THEN
ion_dynamics = 'bfgs'
END IF
CASE ( 'md', 'cp' )
IF( prog == 'FP' .OR. prog == 'CP' ) THEN
electron_dynamics = 'verlet'
ion_dynamics = 'verlet'
ELSE IF( prog == 'PW' ) THEN
ion_dynamics = 'verlet'
END IF
CASE ('vc-relax')
IF( prog == 'FP' ) electron_dynamics = 'sd'
IF( prog == 'FP' ) ion_dynamics = 'damp'
IF( prog == 'FP' ) cell_dynamics = 'pr'
IF( prog == 'CP' ) electron_dynamics = 'damp'
IF( prog == 'CP' ) ion_dynamics = 'damp'
IF( prog == 'CP' ) cell_dynamics = 'damp-pr'
CASE ('vc-md')
IF( prog == 'FP' ) electron_dynamics = 'verlet'
IF( prog == 'FP' ) ion_dynamics = 'verlet'
IF( prog == 'FP' ) cell_dynamics = 'pr'
CASE ('vc-cp')
IF( prog == 'FP' ) electron_dynamics = 'verlet'
IF( prog == 'FP' ) ion_dynamics = 'verlet'
IF( prog == 'FP' ) cell_dynamics = 'pr'
IF( prog == 'CP' ) electron_dynamics = 'verlet'
IF( prog == 'CP' ) ion_dynamics = 'verlet'
IF( prog == 'CP' ) cell_dynamics = 'pr'
IF( prog == 'FP' ) THEN
electron_dynamics = 'sd'
ion_dynamics = 'damp'
cell_dynamics = 'pr'
ELSE IF( prog == 'CP' ) THEN
electron_dynamics = 'damp'
ion_dynamics = 'damp'
cell_dynamics = 'damp-pr'
ELSE IF( prog == 'PW' ) THEN
ion_dynamics = 'damp'
END IF
CASE ( 'vc-md', 'vc-cp' )
IF( prog == 'FP' .OR. prog == 'CP' ) THEN
electron_dynamics = 'verlet'
ion_dynamics = 'verlet'
cell_dynamics = 'pr'
ELSE IF( prog == 'PW' ) THEN
ion_dynamics = 'beeman'
END IF
CASE DEFAULT
CALL errore( sub_name,' calculation '//calculation//' not implemented ',1)
END SELECT
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
!
! Namelist parsing main routine
!
!=----------------------------------------------------------------------------=!
! ----------------------------------------------
SUBROUTINE read_namelists( prog )
! this routine reads data from standard input and puts them into
@ -746,7 +916,11 @@
! ... end of declarations
! ----------------------------------------------
IF( prog /= 'PW' .AND. prog /= 'CP' .AND. prog /= 'FP' ) &
CALL errore( ' read_namelists ', ' unknown calling program ', 1 )
! ... Here set default values for namelists
CALL control_defaults( prog )
CALL system_defaults( prog )
CALL electrons_defaults( prog )
@ -755,12 +929,13 @@
CALL phonon_defaults( prog )
!
! ... Here start reading standard input file
ios = 0
IF( ionode ) THEN
READ (5, control, iostat = ios )
END IF
CALL mp_bcast( ios, ionode_id )
IF( ios /= 0 ) THEN
CALL errore( ' code_input ', ' reading namelist control ', ABS(ios) )
CALL errore( ' read_namelists ', ' reading namelist control ', ABS(ios) )
END IF
CALL control_bcast( )
@ -769,56 +944,65 @@
CALL fixval( prog )
ios = 0
IF( ionode ) THEN
READ (5, system, iostat = ios )
END IF
CALL mp_bcast( ios, ionode_id )
IF( ios /= 0 ) THEN
CALL errore( ' code_input ', ' reading namelist system ', ABS(ios) )
CALL errore( ' read_namelists ', ' reading namelist system ', ABS(ios) )
END IF
CALL system_bcast( )
CALL system_checkin( prog )
ios = 0
IF( ionode ) THEN
READ (5, electrons, iostat = ios )
END IF
CALL mp_bcast( ios, ionode_id )
IF( ios /= 0 ) THEN
CALL errore( ' code_input ', ' reading namelist electrons ', ABS(ios) )
CALL errore( ' read_namelists ', ' reading namelist electrons ', ABS(ios) )
END IF
CALL electrons_bcast( )
CALL electrons_checkin( prog )
ios = 0
IF( ionode ) THEN
READ (5, ions, iostat = ios )
IF( TRIM(calculation) == 'relax' .or. TRIM(calculation) == 'md' .or.&
TRIM(calculation) == 'vc-relax'.or. TRIM(calculation) == 'vc-md'.or.&
TRIM(calculation) == 'cp' .or. TRIM(calculation) == 'vc-cp' ) THEN
READ (5, ions, iostat = ios )
END IF
END IF
CALL mp_bcast( ios, ionode_id )
IF( ios /= 0 ) THEN
CALL errore( ' code_input ', ' reading namelist ions ', ABS(ios) )
CALL errore( ' read_namelists ', ' reading namelist ions ', ABS(ios) )
END IF
CALL ions_bcast( )
CALL ions_checkin( prog )
ios = 0
IF( ionode ) THEN
IF( TRIM( calculation ) == 'vc-relax' .OR. TRIM( calculation ) == 'vc-cp' ) THEN
IF( TRIM( calculation ) == 'vc-relax' .OR. TRIM( calculation ) == 'vc-cp' .OR. &
TRIM(calculation) == 'vc-md' .OR. TRIM( calculation ) == 'vc-md' ) THEN
READ (5, cell, iostat = ios )
END IF
END IF
CALL mp_bcast( ios, ionode_id )
IF( ios /= 0 ) THEN
CALL errore( ' code_input ', ' reading namelist cell ', ABS(ios) )
CALL errore( ' read_namelists ', ' reading namelist cell ', ABS(ios) )
END IF
CALL cell_bcast()
CALL cell_checkin( prog )
ios = 0
IF( ionode ) THEN
IF( TRIM( calculation ) == 'phonon' ) THEN
READ (5, phonon, iostat = ios )
@ -826,18 +1010,14 @@
END IF
CALL mp_bcast( ios, ionode_id )
IF( ios /= 0 ) THEN
CALL errore( ' code_input ', ' reading namelist cell ', ABS(ios) )
CALL errore( ' read_namelists ', ' reading namelist cell ', ABS(ios) )
END IF
CALL phonon_bcast()
CALL phonon_checkin( prog )
RETURN
END SUBROUTINE read_namelists
! ----------------------------------------------------------------
! END manual
! ----------------------------------------------------------------
END MODULE read_namelists_module
END MODULE read_namelists_module

1027
PW/input.f90
View File

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