mirror of https://gitlab.com/QEF/q-e.git
1862 lines
55 KiB
Fortran
1862 lines
55 KiB
Fortran
!
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! Copyright (C) 2002-2003 FPMD & PWSCF group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!---------------------------------------------------------------------------
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MODULE read_cards_module
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!---------------------------------------------------------------------------
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!
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! ... This module handles the reading of cards from standard input
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! ... Written by Carlo Cavazzoni and modified for "path" implementation
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! ... by Carlo Sbraccia
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!
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USE kinds
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USE io_global, ONLY: stdout
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USE input_parameters
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USE constants, ONLY: angstrom_au
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USE parser, ONLY: field_count, read_line
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USE mp_global, ONLY: mpime, nproc, group
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USE io_global, ONLY: ionode, ionode_id
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USE mp, ONLY: mp_bcast
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!
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IMPLICIT NONE
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!
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SAVE
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!
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PRIVATE
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!
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PUBLIC :: read_cards
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!
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! ... end of module-scope declarations
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!
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! ----------------------------------------------
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!
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CONTAINS
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!
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! ... Read CARDS ....
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!
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! ... subroutines
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!
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! ----------------------------------------------
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!
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!----------------------------------------------------------------------
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SUBROUTINE card_default_values( prog )
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!----------------------------------------------------------------------
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!
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IMPLICIT NONE
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!
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CHARACTER(LEN=2) :: prog
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!
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!
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! ... f_inp is a temporary array to store the occupation numbers
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f_inp = 0.d0
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! ... mask that control the printing of selected Kohn-Sham occupied orbitals
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tprnks = .FALSE.
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ks_path = ' '
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! ... mask that control the printing of selected Kohn-Sham unoccupied orbitals
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tprnks_empty = .FALSE.
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! ... Simulation cell from standard input
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trd_ht = .FALSE.
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rd_ht = 0.0d0
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! ... Spline interpolation tables for pseudopotentials
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tpstab_inp = .FALSE.
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pstab_size_inp = 0
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! ... DIPOLE
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tdipole_card = .FALSE.
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! ... OPTICAL PROPERTIES
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toptical_card = .FALSE.
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noptical = 10
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woptical = 0.1
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boptical = 0.0
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! ... Constraints
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nconstr_inp = 0
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constr_tol_inp = 0.0d0
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! ... ionic mass initialization
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atom_mass = 0.0d0
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! ... dimension of the real space Ewald summation
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iesr_inp = 1
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! ... KPOINTS
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k_points = 'gamma'
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tk_inp = .FALSE.
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nkstot = 1
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nk1 = 0
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nk2 = 0
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nk3 = 0
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k1 = 0
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k2 = 0
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k3 = 0
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! ... NEIGHBOURS
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tneighbo = .FALSE.
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neighbo_radius = 0.d0
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! ... Turbo
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tturbo_inp = .FALSE.
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nturbo_inp = 0
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! ... Grids
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t2dpegrid_inp = .FALSE.
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! ... Electronic states
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tf_inp = .false.
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! ... Hartree planar mean
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tvhmean_inp = .false.
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vhnr_inp = 0
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vhiunit_inp = 0
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vhrmin_inp = 0.0d0
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vhrmax_inp = 0.0d0
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vhasse_inp = 'K'
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! ... TCHI
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tchi2_inp = .FALSE.
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! ... ION_VELOCITIES
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tavel = .FALSE.
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! ... SETNFI
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newnfi_card = -1
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tnewnfi_card = .FALSE.
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!
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RETURN
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!
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END SUBROUTINE
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!
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!
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!----------------------------------------------------------------------
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SUBROUTINE read_cards( prog )
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!----------------------------------------------------------------------
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!
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!
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IMPLICIT NONE
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!
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CHARACTER(LEN=2) :: prog ! calling program ( FP, PW, CP )
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CHARACTER(LEN=256) :: input_line
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CHARACTER(LEN=80) :: card
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CHARACTER(LEN=1), EXTERNAL :: capital
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LOGICAL :: tend
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INTEGER :: i
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!
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!
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CALL card_default_values( prog )
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!
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100 CALL read_line( input_line, end_of_file=tend )
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!
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IF( tend ) GO TO 120
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IF( input_line == ' ' .OR. input_line(1:1) == '#' ) GO TO 100
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!
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READ (input_line, *) card
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!
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DO i = 1, LEN_TRIM( input_line )
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input_line( i : i ) = capital( input_line( i : i ) )
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END DO
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!
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!
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IF ( TRIM(card) == 'ATOMIC_SPECIES' ) THEN
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!
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CALL card_atomic_species( input_line, prog )
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!
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ELSE IF ( TRIM(card) == 'ATOMIC_POSITIONS' ) THEN
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!
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CALL card_atomic_positions( input_line, prog )
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!
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ELSE IF ( TRIM(card) == 'SETNFI' ) THEN
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!
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CALL card_setnfi( input_line )
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IF ( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
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WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
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!
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ELSE IF ( TRIM(card) == 'OPTICAL' ) THEN
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!
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CALL card_optical( input_line )
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IF ( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
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WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
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!
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ELSE IF ( TRIM(card) == 'CONSTRAINTS' ) THEN
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!
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CALL card_constraints( input_line )
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IF ( ( prog == 'CP' ) .AND. ionode ) &
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WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
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!
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ELSE IF ( TRIM(card) == 'VHMEAN' ) THEN
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!
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CALL card_vhmean( input_line )
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IF ( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
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WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
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!
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ELSE IF ( TRIM(card) == 'DIPOLE' ) THEN
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!
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CALL card_dipole( input_line )
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IF ( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
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WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
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!
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ELSE IF ( TRIM(card) == 'ESR' ) THEN
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!
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CALL card_esr( input_line )
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IF ( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
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WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
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!
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ELSE IF ( TRIM(card) == 'K_POINTS' ) THEN
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!
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CALL card_kpoints( input_line )
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IF ( prog == 'CP' .AND. ionode ) &
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WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
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!
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ELSE IF ( TRIM(card) == 'NEIGHBOURS' ) THEN
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!
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CALL card_neighbours( input_line )
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IF ( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
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WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
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!
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ELSE IF ( TRIM(card) == 'OCCUPATIONS' ) THEN
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!
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CALL card_occupations( input_line )
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! IF ( prog == 'PW' .AND. ionode ) &
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! WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
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!
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ELSE IF ( TRIM(card) == 'PSTAB' ) THEN
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!
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CALL card_pstab( input_line )
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IF ( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
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WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
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!
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ELSE IF ( TRIM(card) == 'CELL_PARAMETERS' ) THEN
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!
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CALL card_cell_parameters( input_line )
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!
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ELSE IF ( TRIM(card) == 'TURBO' ) THEN
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!
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CALL card_turbo( input_line )
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IF ( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
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WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
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!
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ELSE IF ( TRIM(card) == 'ION_VELOCITIES' ) THEN
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!
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CALL card_ion_velocities( input_line )
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IF ( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
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WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
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!
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ELSE IF ( TRIM(card) == 'KSOUT' ) THEN
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!
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CALL card_ksout( input_line )
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IF ( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
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WRITE( stdout,'(a)') 'Warning: card '//trim(input_line)//' ignored'
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!
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ELSE IF ( TRIM(card) == 'KSOUT_EMPTY' ) THEN
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!
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CALL card_ksout_empty( input_line )
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IF ( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
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WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
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!
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ELSE IF ( TRIM(card) == 'RHOOUT' ) THEN
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!
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CALL card_rhoout( input_line )
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IF ( ( prog == 'PW' .OR. prog == 'CP' ) .AND. ionode ) &
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WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored'
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!
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ELSE IF ( TRIM(card) == 'CLIMBING_IMAGES' ) THEN
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!
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CALL card_climbing_images( input_line )
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ELSE
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!
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IF ( ionode ) &
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WRITE( stdout,'(A)') 'Warning: card '//TRIM(input_line)//' ignored'
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!
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END IF
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!
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! ... END OF LOOP ... !
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!
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GOTO 100
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!
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120 CONTINUE
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!
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RETURN
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!
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END SUBROUTINE
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!
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!
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! ... Description of the allowed input CARDS for FPMD code
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!
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!------------------------------------------------------------------------
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! BEGIN manual
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!----------------------------------------------------------------------
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!
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! ATOMIC_SPECIES
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!
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! set the atomic species been read and their pseudopotential file
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!
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! Syntax:
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!
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! ATOMIC_SPECIE
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! label(1) mass(1) psfile(1)
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! ... ... ...
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! label(n) mass(n) psfile(n)
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!
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! Example:
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!
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! ATOMIC_SPECIES
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! O 16.0d0 O.BLYP.UPF
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! H 1.00d0 H.fpmd.UPF
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!
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! Where:
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!
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! label(i) ( character(len=4) ) label of the atomic species
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! mass(i) ( real ) atomic mass
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! ( in u.m.a, carbon mass is 12.0 )
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! psfile(i) ( character(len=80) ) file name of the pseudopotential
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!
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!----------------------------------------------------------------------
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! END manual
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!------------------------------------------------------------------------
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!
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SUBROUTINE card_atomic_species( input_line, prog )
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!
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IMPLICIT NONE
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!
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CHARACTER(LEN=256) :: input_line
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CHARACTER(LEN=2) :: prog
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INTEGER :: is, ip, i
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CHARACTER(LEN=4) :: lb_pos
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CHARACTER(LEN=256) :: psfile
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LOGICAL, SAVE :: tread = .FALSE.
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!
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!
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IF ( tread ) THEN
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CALL errore( ' card_atomic_species ', ' two occurrence ', 2 )
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END IF
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IF ( ntyp > nsx ) THEN
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CALL errore( ' card_atomic_species ', ' nsp out of range ', ntyp )
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END IF
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!
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DO is = 1, ntyp
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!
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CALL read_line( input_line )
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READ( input_line, * ) lb_pos, atom_mass(is), psfile
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atom_pfile(is) = TRIM( psfile )
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lb_pos = ADJUSTL( lb_pos )
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atom_label(is) = TRIM( lb_pos )
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!
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IF ( atom_mass(is) <= 0.D0 ) THEN
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CALL errore( ' iosys ',' invalid atom_mass ', is )
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END IF
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!
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END DO
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taspc = .TRUE.
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tread = .TRUE.
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!
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RETURN
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!
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END SUBROUTINE
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!
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!
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!------------------------------------------------------------------------
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! BEGIN manual
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!----------------------------------------------------------------------
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!
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! ATOMIC_POSITIONS
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!
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! set the atomic positions in the cell
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!
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! Syntax:
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!
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! ATOMIC_POSITIONS (units_option)
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! label(1) tau(1,1) tau(2,1) tau(3,1) mbl(1,1) mbl(2,1) mbl(3,1)
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! label(2) tau(1,2) tau(2,2) tau(3,2) mbl(1,2) mbl(2,2) mbl(3,2)
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! ... ... ... ... ...
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! label(n) tau(1,n) tau(2,n) tau(3,n) mbl(1,3) mbl(2,3) mbl(3,3)
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!
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! Example:
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!
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! ATOMIC_POSITIONS (bohr)
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! O 0.0099 0.0099 0.0000 0 0 0
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! H 1.8325 -0.2243 -0.0001 1 1 1
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! H -0.2243 1.8325 0.0002 1 1 1
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!
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! Where:
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!
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! units_option == crystal position are given in scaled units
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! units_option == bohr position are given in Bohr
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! units_option == angstrom position are given in Angstrom
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! units_option == alat position are given in units of alat
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!
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! label(k) ( character(len=4) ) atomic type
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! tau(:,k) ( real ) coordinates of the k-th atom
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! mbl(:,k) ( integer ) mbl(i,k) > 0 the i-th coord. of the
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! k-th atom is allowed to be moved
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!
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!----------------------------------------------------------------------
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! END manual
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!------------------------------------------------------------------------
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!
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! ... routine modified for NEB ( C.S. 21/10/2003 )
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! ... routine modified for SMD ( Y.K. 15/04/2004 )
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! ... updated manual not yet available
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!
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SUBROUTINE card_atomic_positions( input_line, prog )
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!
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IMPLICIT NONE
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!
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CHARACTER(LEN=256) :: input_line
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CHARACTER(LEN=2) :: prog
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CHARACTER(LEN=4) :: lb_pos
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INTEGER :: ia, ip, i, k, is, nfield, index, rep_i
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LOGICAL, EXTERNAL :: matches
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LOGICAL, SAVE :: tread = .FALSE.
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!
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!
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IF ( ( calculation == 'neb ') .OR. ( calculation == 'smd' ) ) &
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ALLOCATE( pos( ( 3 * natx ) , num_of_images ) )
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!
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IF ( tread ) THEN
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CALL errore( ' card_atomic_positions ', ' two occurrence ', 2 )
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END IF
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IF ( .NOT. taspc ) THEN
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CALL errore( ' card_atomic_positions ', &
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& ' ATOMIC_SPECIES must be present before ', 2 )
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END IF
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IF ( ntyp > nsx ) THEN
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CALL errore(' card_atomic_positions ', ' nsp out of range ', ntyp )
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END IF
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IF ( nat > natx ) THEN
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CALL errore(' card_atomic_positions ', ' nat out of range ', nat )
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END IF
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!
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if_pos = 1
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IF ( (calculation == 'neb') .OR. (calculation == 'smd') ) pos = 0.D0
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sp_pos = 0
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rd_pos = 0.D0
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na_inp = 0
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!
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IF ( matches( "CRYSTAL", input_line ) ) THEN
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atomic_positions = 'crystal'
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ELSE IF ( matches( "BOHR", input_line ) ) THEN
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atomic_positions = 'bohr'
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ELSE IF ( matches( "ANGSTROM", input_line ) ) THEN
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atomic_positions = 'angstrom'
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ELSE IF ( matches( "ALAT", input_line ) ) THEN
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atomic_positions = 'alat'
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ELSE
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IF ( TRIM( ADJUSTL( input_line ) ) /= 'ATOMIC_POSITIONS' ) THEN
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CALL errore( ' read_cards ', &
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& ' unknow unit option for ATOMIC_POSITION: '&
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& //input_line, 1 )
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END IF
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IF ( prog == 'FP' ) atomic_positions = 'bohr'
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IF ( prog == 'CP' ) atomic_positions = 'bohr'
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IF ( prog == 'PW' ) atomic_positions = 'alat'
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END IF
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!
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IF ( calculation == 'neb' .OR. &
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( calculation == 'smd' .AND. prog == 'PW' ) ) THEN
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!
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CALL read_line( input_line )
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!
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IF ( matches( "first_image", input_line ) ) THEN
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!
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input_images = 1
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!
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CALL path_read_images( input_images )
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!
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ELSE
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!
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CALL errore( ' read_cards ', &
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& ' first_image missing in ATOMIC_POSITION', 1 )
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!
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END IF
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!
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read_conf_loop: DO
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!
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CALL read_line( input_line )
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!
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input_images = input_images + 1
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!
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IF ( input_images > num_of_images ) &
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CALL errore( ' read_cards ', &
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& ' too many images in ATOMIC_POSITION', 1 )
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!
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IF ( matches( "intermediate_image", input_line ) ) THEN
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!
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CALL path_read_images( input_images )
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!
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ELSE
|
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!
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EXIT read_conf_loop
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!
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END IF
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!
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END DO read_conf_loop
|
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!
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IF ( matches( "last_image", input_line ) ) THEN
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!
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CALL path_read_images( input_images )
|
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!
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ELSE
|
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!
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CALL errore( ' read_cards ', &
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& ' last_image missing in ATOMIC_POSITION', 1 )
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!
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END IF
|
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!
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ELSE IF ( calculation == 'smd' .AND. prog == 'CP' ) THEN
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!
|
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rep_loop : DO rep_i = 1, smd_kwnp
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!
|
|
CALL read_line( input_line )
|
|
!
|
|
IF ( matches( "first_image", input_line ) .OR. &
|
|
matches( "image", input_line ) .OR. &
|
|
matches( "last_image", input_line) ) THEN
|
|
!
|
|
CALL path_read_images( rep_i )
|
|
!
|
|
ELSE
|
|
CALL errore( ' read_cards ', ' missing or wrong image' // &
|
|
& ' identifier in ATOMIC_POSITION', 1 )
|
|
ENDIF
|
|
!
|
|
END DO rep_loop
|
|
!
|
|
ELSE
|
|
!
|
|
DO ia = 1, nat
|
|
!
|
|
CALL read_line( input_line )
|
|
CALL field_count( nfield, input_line )
|
|
!
|
|
IF( sic /= 'none' .AND. nfield /= 8 ) &
|
|
CALL errore(' read_cards ', ' ATOMIC_POSITIONS with sic, 8 columns required ', 1 )
|
|
!
|
|
IF ( nfield == 4 ) THEN
|
|
!
|
|
READ(input_line,*) lb_pos, ( rd_pos(k,ia), k = 1, 3 )
|
|
!
|
|
ELSE IF ( nfield == 7 ) THEN
|
|
!
|
|
READ(input_line,*) lb_pos, rd_pos(1,ia), &
|
|
rd_pos(2,ia), &
|
|
rd_pos(3,ia), &
|
|
if_pos(1,ia), &
|
|
if_pos(2,ia), &
|
|
if_pos(3,ia)
|
|
!
|
|
ELSE IF ( nfield == 8 ) THEN
|
|
!
|
|
READ(input_line,*) lb_pos, rd_pos(1,ia), &
|
|
rd_pos(2,ia), &
|
|
rd_pos(3,ia), &
|
|
if_pos(1,ia), &
|
|
if_pos(2,ia), &
|
|
if_pos(3,ia), &
|
|
id_loc(ia)
|
|
!
|
|
ELSE
|
|
!
|
|
CALL errore( ' read_cards ', ' wrong number of columns ' // &
|
|
& ' in ATOMIC_POSITIONS ', sp_pos(ia) )
|
|
!
|
|
END IF
|
|
!
|
|
lb_pos = ADJUSTL( lb_pos )
|
|
!
|
|
match_label: DO is = 1, ntyp
|
|
!
|
|
IF ( TRIM(lb_pos) == TRIM( atom_label(is) ) ) THEN
|
|
!
|
|
sp_pos(ia) = is
|
|
EXIT match_label
|
|
!
|
|
END IF
|
|
!
|
|
END DO match_label
|
|
!
|
|
IF( ( sp_pos(ia) < 1 ) .OR. ( sp_pos(ia) > ntyp ) ) THEN
|
|
!
|
|
CALL errore( ' read_cards ', &
|
|
& ' wrong index in ATOMIC_POSITIONS ', ia )
|
|
!
|
|
END IF
|
|
!
|
|
is = sp_pos(ia)
|
|
na_inp( is ) = na_inp( is ) + 1
|
|
!
|
|
END DO
|
|
!
|
|
END IF
|
|
!
|
|
tapos = .TRUE.
|
|
tread = .TRUE.
|
|
!
|
|
RETURN
|
|
!
|
|
CONTAINS
|
|
!
|
|
!-------------------------------------------------------------------
|
|
SUBROUTINE path_read_images( image )
|
|
!-------------------------------------------------------------------
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
INTEGER, INTENT(IN) :: image
|
|
!
|
|
!
|
|
DO ia = 1, nat
|
|
!
|
|
index = 3 * ( ia - 1 )
|
|
!
|
|
CALL read_line( input_line )
|
|
CALL field_count( nfield, input_line )
|
|
!
|
|
IF ( nfield == 4 ) THEN
|
|
!
|
|
READ( input_line, * ) lb_pos, pos((index+1),image), &
|
|
pos((index+2),image), &
|
|
pos((index+3),image)
|
|
!
|
|
ELSE IF ( nfield == 7 ) THEN
|
|
!
|
|
IF ( image /= 1 ) THEN
|
|
!
|
|
CALL errore( ' read_cards ', &
|
|
& ' wrong number of columns in' // &
|
|
& ' ATOMIC_POSITIONS', sp_pos(ia) )
|
|
!
|
|
END IF
|
|
!
|
|
READ( input_line, * ) lb_pos, pos((index+1),image), &
|
|
pos((index+2),image), &
|
|
pos((index+3),image), &
|
|
if_pos(1,ia), &
|
|
if_pos(2,ia), &
|
|
if_pos(3,ia)
|
|
!
|
|
ELSE
|
|
!
|
|
CALL errore( ' read_cards ', &
|
|
& ' wrong number of columns in' // &
|
|
& ' ATOMIC_POSITIONS', sp_pos(ia) )
|
|
!
|
|
END IF
|
|
!
|
|
IF ( image == 1 ) THEN
|
|
!
|
|
lb_pos = ADJUSTL( lb_pos )
|
|
!
|
|
match_label_path: DO is = 1, ntyp
|
|
!
|
|
IF ( TRIM( lb_pos ) == TRIM( atom_label(is) ) ) THEN
|
|
!
|
|
sp_pos(ia) = is
|
|
!
|
|
EXIT match_label_path
|
|
!
|
|
END IF
|
|
!
|
|
END DO match_label_path
|
|
!
|
|
IF ( ( sp_pos(ia) < 1 ) .OR. ( sp_pos(ia) > ntyp ) ) THEN
|
|
!
|
|
CALL errore( ' read_cards ', &
|
|
& ' wrong index in ATOMIC_POSITIONS ', ia )
|
|
!
|
|
END IF
|
|
!
|
|
is = sp_pos(ia)
|
|
!
|
|
na_inp( is ) = na_inp( is ) + 1
|
|
!
|
|
END IF
|
|
!
|
|
END DO
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE path_read_images
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!
|
|
!------------------------------------------------------------------------
|
|
! BEGIN manual
|
|
!----------------------------------------------------------------------
|
|
!
|
|
! K_POINTS
|
|
!
|
|
! use the specified set of k points
|
|
!
|
|
! Syntax:
|
|
!
|
|
! K_POINTS (mesh_option)
|
|
! n
|
|
! xk(1,1) xk(2,1) xk(3,1) wk(1)
|
|
! ... ... ... ...
|
|
! xk(1,n) xk(2,n) xk(3,n) wk(n)
|
|
!
|
|
! Example:
|
|
!
|
|
! K_POINTS
|
|
! 10
|
|
! 0.1250000 0.1250000 0.1250000 1.00
|
|
! 0.1250000 0.1250000 0.3750000 3.00
|
|
! 0.1250000 0.1250000 0.6250000 3.00
|
|
! 0.1250000 0.1250000 0.8750000 3.00
|
|
! 0.1250000 0.3750000 0.3750000 3.00
|
|
! 0.1250000 0.3750000 0.6250000 6.00
|
|
! 0.1250000 0.3750000 0.8750000 6.00
|
|
! 0.1250000 0.6250000 0.6250000 3.00
|
|
! 0.3750000 0.3750000 0.3750000 1.00
|
|
! 0.3750000 0.3750000 0.6250000 3.00
|
|
!
|
|
! Where:
|
|
!
|
|
! mesh_option == automatic k points mesh is generated automatically
|
|
! with Monkhorst-Pack algorithm
|
|
! mesh_option == crystal k points mesh is given in stdin in scaled
|
|
! units
|
|
! mesh_option == tpiba k points mesh is given in stdin in units
|
|
! of ( 2 PI / alat )
|
|
! mesh_option == gamma only gamma point is used ( default in
|
|
! CPMD simulation )
|
|
!
|
|
! n ( integer ) number of k points
|
|
! xk(:,i) ( real ) coordinates of i-th k point
|
|
! wk(i) ( real ) weights of i-th k point
|
|
!
|
|
!----------------------------------------------------------------------
|
|
! END manual
|
|
!------------------------------------------------------------------------
|
|
!
|
|
SUBROUTINE card_kpoints( input_line )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=256) :: input_line
|
|
INTEGER :: i
|
|
LOGICAL, EXTERNAL :: matches
|
|
LOGICAL, SAVE :: tread = .FALSE.
|
|
!
|
|
!
|
|
IF ( tread ) THEN
|
|
CALL errore( ' card_kpoints ', ' two occurrence ', 2 )
|
|
END IF
|
|
!
|
|
IF ( matches( "AUTOMATIC", input_line ) ) THEN
|
|
! automatic generation of k-points
|
|
k_points = 'automatic'
|
|
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
|
|
! input k-points are in 2pi/a units
|
|
k_points = 'tpiba'
|
|
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
|
|
!
|
|
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
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!
|
|
!------------------------------------------------------------------------
|
|
! BEGIN manual
|
|
!----------------------------------------------------------------------
|
|
!
|
|
! SETNFI
|
|
!
|
|
! Reset the step counter to the specified value
|
|
!
|
|
! Syntax:
|
|
!
|
|
! SETNFI
|
|
! nfi
|
|
!
|
|
! Example:
|
|
!
|
|
! SETNFI
|
|
! 100
|
|
!
|
|
! Where:
|
|
!
|
|
! nfi (integer) new value for the step counter
|
|
!
|
|
!----------------------------------------------------------------------
|
|
! END manual
|
|
!------------------------------------------------------------------------
|
|
!
|
|
SUBROUTINE card_setnfi( input_line )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=256) :: input_line
|
|
LOGICAL, SAVE :: tread = .FALSE.
|
|
!
|
|
!
|
|
IF ( tread ) THEN
|
|
CALL errore( ' card_setnfi ', ' two occurrence ', 2 )
|
|
END IF
|
|
CALL read_line( input_line )
|
|
READ(input_line,*) newnfi_card
|
|
tnewnfi_card = .TRUE.
|
|
tread = .TRUE.
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!
|
|
!------------------------------------------------------------------------
|
|
! BEGIN manual
|
|
!----------------------------------------------------------------------
|
|
!
|
|
! 2DPROCMESH
|
|
!
|
|
! Distribute the Y and Z FFT dimensions across processors,
|
|
! instead of Z dimension only ( default distribution )
|
|
!
|
|
! Syntax:
|
|
!
|
|
! 2DPROCMESH
|
|
!
|
|
! Where:
|
|
!
|
|
! no parameters
|
|
!
|
|
!----------------------------------------------------------------------
|
|
! END manual
|
|
!------------------------------------------------------------------------
|
|
!
|
|
!
|
|
!------------------------------------------------------------------------
|
|
! BEGIN manual
|
|
!----------------------------------------------------------------------
|
|
!
|
|
! OCCUPATIONS
|
|
!
|
|
! use the specified occupation numbers for electronic states.
|
|
! Note that you should specify 10 values per line maximum!
|
|
!
|
|
! Syntax (nspin == 1):
|
|
!
|
|
! OCCUPATIONS
|
|
! f(1) .... .... f(10)
|
|
! f(11) .... f(nbnd)
|
|
!
|
|
! Syntax (nspin == 2):
|
|
!
|
|
! OCCUPATIONS
|
|
! u(1) .... .... u(10)
|
|
! u(11) .... u(nbnd)
|
|
! d(1) .... .... d(10)
|
|
! d(11) .... d(nbnd)
|
|
!
|
|
! Example:
|
|
!
|
|
! OCCUPATIONS
|
|
! 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
|
|
! 2.0 2.0 2.0 2.0 2.0 1.0 1.0
|
|
!
|
|
! Where:
|
|
!
|
|
! f(:) (real) these are the occupation numbers
|
|
! for LDA electronic states.
|
|
!
|
|
! u(:) (real) these are the occupation numbers
|
|
! for LSD spin == 1 electronic states
|
|
! d(:) (real) these are the occupation numbers
|
|
! for LSD spin == 2 electronic states
|
|
!
|
|
! Note, maximum 10 values per line!
|
|
!
|
|
!----------------------------------------------------------------------
|
|
! END manual
|
|
!------------------------------------------------------------------------
|
|
!
|
|
SUBROUTINE card_occupations( input_line )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=256) :: input_line
|
|
INTEGER :: is, nx10, i, j
|
|
LOGICAL, SAVE :: tread = .FALSE.
|
|
!
|
|
!
|
|
IF ( tread ) THEN
|
|
CALL errore( ' card_occupations ', ' two occurrence ', 2 )
|
|
END IF
|
|
!
|
|
DO is = 1, nspin
|
|
!
|
|
nx10 = 10 * INT( nbnd / 10 )
|
|
DO i = 1, nx10, 10
|
|
CALL read_line( input_line )
|
|
READ(input_line,*) ( f_inp(j,is), j = i, ( i + 9 ) )
|
|
END DO
|
|
IF ( MOD( nbnd, 10 ) > 0 ) THEN
|
|
CALL read_line( input_line )
|
|
READ(input_line,*) ( f_inp(j,is), j = ( nx10 + 1 ), nbnd)
|
|
END IF
|
|
!
|
|
END DO
|
|
!
|
|
tf_inp = .TRUE.
|
|
tread = .TRUE.
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!
|
|
!------------------------------------------------------------------------
|
|
! BEGIN manual
|
|
!----------------------------------------------------------------------
|
|
!
|
|
! VHMEAN
|
|
!
|
|
! Calculation of potential average along a given axis
|
|
!
|
|
! Syntax:
|
|
!
|
|
! VHMEAN
|
|
! unit nr rmin rmax asse
|
|
!
|
|
! Example:
|
|
!
|
|
! ????
|
|
!
|
|
! Where:
|
|
!
|
|
! ????
|
|
!
|
|
!----------------------------------------------------------------------
|
|
! END manual
|
|
!------------------------------------------------------------------------
|
|
!
|
|
SUBROUTINE card_vhmean( input_line )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=256) :: input_line
|
|
LOGICAL, SAVE :: tread = .FALSE.
|
|
!
|
|
!
|
|
IF ( tread ) THEN
|
|
CALL errore( ' card_vhmean ', ' two occurrence ', 2 )
|
|
END IF
|
|
!
|
|
tvhmean_inp = .TRUE.
|
|
CALL read_line( input_line )
|
|
READ(input_line,*) &
|
|
vhiunit_inp, vhnr_inp, vhrmin_inp, vhrmax_inp, vhasse_inp
|
|
tread = .TRUE.
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!
|
|
!------------------------------------------------------------------------
|
|
! BEGIN manual
|
|
!----------------------------------------------------------------------
|
|
!
|
|
! OPTICAL
|
|
!
|
|
! Enable the calculations of optical properties
|
|
!
|
|
! Syntax:
|
|
!
|
|
! OPTICAL
|
|
! woptical noptical boptical
|
|
!
|
|
! Example:
|
|
!
|
|
! ???
|
|
!
|
|
! Where:
|
|
!
|
|
! woptical (REAL) frequency maximum in eV
|
|
! noptical (INTEGER) number of intervals
|
|
! boptical (REAL) electronic temperature (in K)
|
|
! to calculate the fermi distribution function
|
|
!
|
|
!----------------------------------------------------------------------
|
|
! END manual
|
|
!------------------------------------------------------------------------
|
|
!
|
|
SUBROUTINE card_optical( input_line )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=256) :: input_line
|
|
LOGICAL, SAVE :: tread = .FALSE.
|
|
!
|
|
!
|
|
IF ( tread ) THEN
|
|
CALL errore(' card_optical ', ' two occurrence ', 2 )
|
|
END IF
|
|
IF ( empty_states_nbnd < 1 ) THEN
|
|
CALL errore( ' card_optical ', &
|
|
& ' empty states are not computed ', 2 )
|
|
END IF
|
|
toptical_card = .TRUE.
|
|
CALL read_line( input_line )
|
|
READ(input_line, *) woptical, noptical, boptical
|
|
!
|
|
tread = .TRUE.
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!
|
|
!------------------------------------------------------------------------
|
|
! BEGIN manual
|
|
!----------------------------------------------------------------------
|
|
!
|
|
! DIPOLE
|
|
!
|
|
! calculate polarizability
|
|
!
|
|
! Syntax:
|
|
!
|
|
! DIPOLE
|
|
!
|
|
! Where:
|
|
!
|
|
! no parameters
|
|
!
|
|
!----------------------------------------------------------------------
|
|
! END manual
|
|
!------------------------------------------------------------------------
|
|
!
|
|
SUBROUTINE card_dipole( input_line )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=256) :: input_line
|
|
LOGICAL, SAVE :: tread = .FALSE.
|
|
!
|
|
!
|
|
IF ( tread ) THEN
|
|
CALL errore( ' card_dipole ', ' two occurrence ', 2 )
|
|
END IF
|
|
!
|
|
tdipole_card = .TRUE.
|
|
tread = .TRUE.
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!
|
|
!------------------------------------------------------------------------
|
|
! BEGIN manual
|
|
!----------------------------------------------------------------------
|
|
!
|
|
! IESR
|
|
!
|
|
! use the specified number of neighbour cells for Ewald summations
|
|
!
|
|
! Syntax:
|
|
!
|
|
! ESR
|
|
! iesr
|
|
!
|
|
! Example:
|
|
!
|
|
! ESR
|
|
! 3
|
|
!
|
|
! Where:
|
|
!
|
|
! iesr (integer) determines the number of neighbour cells to be
|
|
! considered:
|
|
! iesr = 1 : nearest-neighbour cells (default)
|
|
! iesr = 2 : next-to-nearest-neighbour cells
|
|
! and so on
|
|
!
|
|
!----------------------------------------------------------------------
|
|
! END manual
|
|
!------------------------------------------------------------------------
|
|
!
|
|
SUBROUTINE card_esr( input_line )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=256) :: input_line
|
|
LOGICAL, SAVE :: tread = .FALSE.
|
|
!
|
|
IF ( tread ) THEN
|
|
CALL errore( ' card_esr ', ' two occurrence ', 2 )
|
|
END IF
|
|
CALL read_line( input_line )
|
|
READ(input_line,*) iesr_inp
|
|
!
|
|
tread = .TRUE.
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!
|
|
!------------------------------------------------------------------------
|
|
! BEGIN manual
|
|
!----------------------------------------------------------------------
|
|
!
|
|
! NEIGHBOURS
|
|
!
|
|
! calculate the neighbours of (and the disance from) each atoms below
|
|
! the distance specified by the parameter
|
|
!
|
|
! Syntax:
|
|
!
|
|
! NEIGHBOURS
|
|
! cut_radius
|
|
!
|
|
! Example:
|
|
!
|
|
! NEIGHBOURS
|
|
! 4.0
|
|
!
|
|
! Where:
|
|
!
|
|
! cut_radius ( real ) radius of the region where atoms are
|
|
! considered as neighbours ( in a.u. )
|
|
!
|
|
!----------------------------------------------------------------------
|
|
! END manual
|
|
!------------------------------------------------------------------------
|
|
!
|
|
SUBROUTINE card_neighbours( input_line )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=256) :: input_line
|
|
LOGICAL, SAVE :: tread = .FALSE.
|
|
!
|
|
!
|
|
IF ( tread ) THEN
|
|
CALL errore( ' card_neighbours ', ' two occurrence ', 2 )
|
|
END IF
|
|
!
|
|
CALL read_line( input_line )
|
|
READ(input_line, *) neighbo_radius
|
|
!
|
|
tneighbo = .TRUE.
|
|
tread = .TRUE.
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!
|
|
!------------------------------------------------------------------------
|
|
! BEGIN manual
|
|
!----------------------------------------------------------------------
|
|
!
|
|
! PSTAB
|
|
!
|
|
! calculate the pseudopotential form factor using an
|
|
! interpolaton table
|
|
!
|
|
! Syntax:
|
|
!
|
|
! PSTAB
|
|
! pstab_size
|
|
!
|
|
! Example:
|
|
!
|
|
! PSTAB
|
|
! 20000
|
|
!
|
|
! Where:
|
|
!
|
|
! pstab_size (integer) size of the interpolation table
|
|
! typically values are between 10000 and 50000
|
|
!
|
|
!----------------------------------------------------------------------
|
|
! END manual
|
|
!------------------------------------------------------------------------
|
|
!
|
|
SUBROUTINE card_pstab( input_line )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=256) :: input_line
|
|
LOGICAL, SAVE :: tread = .FALSE.
|
|
!
|
|
!
|
|
IF ( tread ) THEN
|
|
CALL errore( ' card_pstab ', ' two occurrence ', 2 )
|
|
END IF
|
|
!
|
|
CALL read_line( input_line )
|
|
READ(input_line, *) pstab_size_inp
|
|
!
|
|
tpstab_inp = .TRUE.
|
|
tread = .TRUE.
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!
|
|
!------------------------------------------------------------------------
|
|
! BEGIN manual
|
|
!----------------------------------------------------------------------
|
|
!
|
|
! CELL_PARAMETERS
|
|
!
|
|
! use the specified cell dimensions
|
|
!
|
|
! Syntax:
|
|
!
|
|
! CELL_PARAMETERS
|
|
! HT(1,1) HT(1,2) HT(1,3)
|
|
! HT(2,1) HT(2,2) HT(2,3)
|
|
! HT(3,1) HT(3,2) HT(3,3)
|
|
!
|
|
! Example:
|
|
!
|
|
! CELL_PARAMETERS
|
|
! 24.50644311 0.00004215 -0.14717844
|
|
! -0.00211522 8.12850030 1.70624903
|
|
! 0.16447787 0.74511792 23.07395418
|
|
!
|
|
! Where:
|
|
!
|
|
! HT(i,j) (real) cell dimensions ( in a.u. ),
|
|
! note the relation with lattice vectors:
|
|
! HT(1,:) = A1, HT(2,:) = A2, HT(3,:) = A3
|
|
!
|
|
!----------------------------------------------------------------------
|
|
! END manual
|
|
!------------------------------------------------------------------------
|
|
!
|
|
SUBROUTINE card_cell_parameters( input_line )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=256) :: input_line
|
|
INTEGER :: i, j
|
|
LOGICAL, EXTERNAL :: matches
|
|
LOGICAL, SAVE :: tread = .FALSE.
|
|
!
|
|
!
|
|
IF ( tread ) THEN
|
|
CALL errore( ' card_cell_parameters ', ' two occurrence ', 2 )
|
|
END IF
|
|
!
|
|
IF ( matches( 'HEXAGONAL', input_line ) ) then
|
|
cell_symmetry = 'hexagonal'
|
|
ELSE
|
|
cell_symmetry = 'cubic'
|
|
END IF
|
|
!
|
|
IF ( matches( "BOHR", input_line ) ) THEN
|
|
cell_units = 'bohr'
|
|
ELSE IF ( matches( "ANGSTROM", input_line ) ) THEN
|
|
cell_units = 'angstrom'
|
|
ELSE
|
|
cell_units = 'alat'
|
|
END IF
|
|
!
|
|
DO i = 1, 3
|
|
CALL read_line( input_line )
|
|
READ(input_line,*) ( rd_ht( i, j ), j = 1, 3 )
|
|
END DO
|
|
!
|
|
trd_ht = .TRUE.
|
|
tread = .TRUE.
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!
|
|
!------------------------------------------------------------------------
|
|
! BEGIN manual
|
|
!----------------------------------------------------------------------
|
|
!
|
|
! TURBO
|
|
!
|
|
! allocate space to store electronic states in real space while
|
|
! computing charge density, and then reuse the stored state
|
|
! in the calculation of forces instead of repeating the FFT
|
|
!
|
|
! Syntax:
|
|
!
|
|
! TURBO
|
|
! nturbo
|
|
!
|
|
! Example:
|
|
!
|
|
! TURBO
|
|
! 64
|
|
!
|
|
! Where:
|
|
!
|
|
! nturbo (integer) number of states to be stored
|
|
!
|
|
!----------------------------------------------------------------------
|
|
! END manual
|
|
!------------------------------------------------------------------------
|
|
!
|
|
SUBROUTINE card_turbo( input_line )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=256) :: input_line
|
|
LOGICAL, SAVE :: tread = .FALSE.
|
|
!
|
|
!
|
|
IF ( tread ) THEN
|
|
CALL errore( ' card_turbo ', ' two occurrence ', 2 )
|
|
END IF
|
|
!
|
|
CALL read_line( input_line )
|
|
READ(input_line,*) nturbo_inp
|
|
!
|
|
IF( (nturbo_inp < 0) .OR. (nturbo_inp > (nbnd/2)) ) THEN
|
|
CALL errore( ' card_turbo ', ' NTURBO OUT OF RANGE ', nturbo_inp )
|
|
END IF
|
|
!
|
|
tturbo_inp = .TRUE.
|
|
tread = .TRUE.
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!
|
|
!------------------------------------------------------------------------
|
|
! BEGIN manual
|
|
!----------------------------------------------------------------------
|
|
!
|
|
! ATOMIC_VELOCITIES
|
|
!
|
|
! read velocities (in atomic units) from standard input
|
|
!
|
|
! Syntax:
|
|
!
|
|
! ATOMIC_VELOCITIES
|
|
! label(1) Vx(1) Vy(1) Vz(1)
|
|
! ....
|
|
! label(n) Vx(n) Vy(n) Vz(n)
|
|
!
|
|
! Example:
|
|
!
|
|
! ???
|
|
!
|
|
! Where:
|
|
!
|
|
! label (character(len=4)) atomic label
|
|
! Vx(:), Vy(:) and Vz(:) (REAL) x, y and z velocity components of
|
|
! the ions
|
|
!
|
|
!----------------------------------------------------------------------
|
|
! END manual
|
|
!------------------------------------------------------------------------
|
|
!
|
|
SUBROUTINE card_ion_velocities( input_line )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=256) :: input_line
|
|
INTEGER :: ia, k, is, nfield
|
|
LOGICAL, SAVE :: tread = .FALSE.
|
|
CHARACTER(LEN=4) :: lb_vel
|
|
!
|
|
!
|
|
IF( tread ) THEN
|
|
CALL errore( ' card_ion_velocities ', ' two occurrence ', 2 )
|
|
END IF
|
|
!
|
|
IF( .NOT. taspc ) THEN
|
|
CALL errore( ' card_ion_velocities ', &
|
|
& ' ATOMIC_SPECIES must be present before ', 2 )
|
|
END IF
|
|
!
|
|
rd_vel = 0.d0
|
|
sp_vel = 0
|
|
!
|
|
IF ( ion_velocities == 'from_input' ) THEN
|
|
!
|
|
tavel = .TRUE.
|
|
!
|
|
DO ia = 1, nat
|
|
!
|
|
CALL read_line( input_line )
|
|
CALL field_count( nfield, input_line )
|
|
IF ( nfield == 4 ) THEN
|
|
READ(input_line,*) lb_vel, ( rd_vel(k,ia), k = 1, 3 )
|
|
ELSE
|
|
CALL errore( ' iosys ', &
|
|
& ' wrong entries in ION_VELOCITIES ', ia )
|
|
END IF
|
|
!
|
|
match_label: DO is = 1, ntyp
|
|
IF ( TRIM( lb_vel ) == atom_label(is) ) THEN
|
|
sp_vel(ia) = is
|
|
EXIT match_label
|
|
END IF
|
|
END DO match_label
|
|
!
|
|
IF ( sp_vel(ia) < 1 .OR. sp_vel(ia) > ntyp ) THEN
|
|
CALL errore( ' iosys ', ' wrong LABEL in ION_VELOCITIES ', ia )
|
|
END IF
|
|
!
|
|
END DO
|
|
!
|
|
END IF
|
|
!
|
|
tread = .TRUE.
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!
|
|
!------------------------------------------------------------------------
|
|
! BEGIN manual
|
|
!----------------------------------------------------------------------
|
|
!
|
|
! CONSTRAINTS
|
|
!
|
|
! Ionic Constraints
|
|
!
|
|
! Syntax:
|
|
!
|
|
! CONSTRAINTS
|
|
! NCONSTR CONSTR_TOL
|
|
! CONSTR_TYPE(.) CONSTR(1,.) CONSTR(2,.)
|
|
!
|
|
! Example:
|
|
!
|
|
! ????
|
|
!
|
|
! Where:
|
|
!
|
|
! NCONSTR(INTEGER) number of constraints
|
|
! CONSTR_TOL tolerance for keeping the constraints
|
|
! satisfied
|
|
! CONSTR_TYPE(.) CONSTR(1,.) CONSTR(2,.)
|
|
! type of constrain and atoms indices
|
|
! object of the constraint. I.E.: 1 ia1 ia2
|
|
! "1" is the constrain type (fixed distance)
|
|
! "ia1 ia2" are the indices of the atoms (as
|
|
! they appear in the 'POSITION' CARD) whose
|
|
! distance has to be kept constant
|
|
!
|
|
!----------------------------------------------------------------------
|
|
! END manual
|
|
!------------------------------------------------------------------------
|
|
!
|
|
SUBROUTINE card_constraints( input_line )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=256) :: input_line
|
|
INTEGER :: i
|
|
LOGICAL, SAVE :: tread = .FALSE.
|
|
!
|
|
!
|
|
IF ( tread ) THEN
|
|
CALL errore( ' card_constraints ', ' two occurrence ', 2 )
|
|
END IF
|
|
!
|
|
CALL read_line( input_line )
|
|
READ(input_line, *) nconstr_inp, constr_tol_inp
|
|
!
|
|
DO i = 1, nconstr_inp
|
|
!
|
|
CALL read_line( input_line )
|
|
READ(input_line,*) constr_type_inp(i)
|
|
!
|
|
SELECT CASE( constr_type_inp(i) )
|
|
CASE( 2 )
|
|
READ(input_line,*) &
|
|
constr_type_inp(i), constr_inp(1,i), constr_inp(2,i), &
|
|
constr_dist_inp(i)
|
|
CASE DEFAULT
|
|
READ(input_line,*) &
|
|
constr_type_inp(i), constr_inp(1,i), constr_inp(2,i)
|
|
END SELECT
|
|
!
|
|
END DO
|
|
!
|
|
tread = .TRUE.
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!
|
|
!------------------------------------------------------------------------
|
|
! BEGIN manual
|
|
!----------------------------------------------------------------------
|
|
!
|
|
! KSOUT
|
|
!
|
|
! Enable the printing of Kohn Sham states
|
|
!
|
|
! Syntax ( nspin == 2 ):
|
|
!
|
|
! KSOUT
|
|
! nu
|
|
! iu(1) iu(2) iu(3) .. iu(nu)
|
|
! nd
|
|
! id(1) id(2) id(3) .. id(nd)
|
|
!
|
|
! Syntax ( nspin == 1 ):
|
|
!
|
|
! KSOUT
|
|
! ns
|
|
! is(1) is(2) is(3) .. is(ns)
|
|
!
|
|
! Example:
|
|
!
|
|
! ???
|
|
!
|
|
! Where:
|
|
!
|
|
! nu (integer) number of spin=1 states to be printed
|
|
! iu(:) (integer) indexes of spin=1 states, the state iu(k)
|
|
! is saved to file KS_UP.iu(k)
|
|
!
|
|
! nd (integer) number of spin=2 states to be printed
|
|
! id(:) (integer) indexes of spin=2 states, the state id(k)
|
|
! is saved to file KS_DW.id(k)
|
|
!
|
|
! ns (integer) number of LDA states to be printed
|
|
! is(:) (integer) indexes of LDA states, the state is(k)
|
|
! is saved to file KS.is(k)
|
|
!
|
|
!----------------------------------------------------------------------
|
|
! END manual
|
|
!------------------------------------------------------------------------
|
|
!
|
|
SUBROUTINE card_ksout( input_line )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=256) :: input_line
|
|
LOGICAL, SAVE :: tread = .FALSE.
|
|
INTEGER :: nks, i, s
|
|
INTEGER :: is( SIZE( tprnks, 1 ) )
|
|
!
|
|
!
|
|
IF ( tread ) THEN
|
|
CALL errore( ' card_ksout ', ' two occurrence ', 2 )
|
|
END IF
|
|
!
|
|
DO s = 1, nspin
|
|
!
|
|
CALL read_line( input_line )
|
|
READ(input_line, *) nks
|
|
!
|
|
IF ( nks > SIZE( tprnks, 1 ) .OR. nks < 1 ) THEN
|
|
CALL errore( ' card_ksout ', &
|
|
& ' wrong number of states ', 2 )
|
|
END IF
|
|
!
|
|
CALL read_line( input_line )
|
|
READ(input_line, *) ( is( i ), i = 1, nks )
|
|
!
|
|
DO i = 1, nks
|
|
!
|
|
IF ( ( is(i) > SIZE( tprnks, 1 ) ) .OR. ( is(i) < 1 ) ) &
|
|
CALL errore( ' card_ksout ', ' wrong state index ', 2 )
|
|
!
|
|
tprnks( is( i ), s ) = .TRUE.
|
|
!
|
|
END DO
|
|
!
|
|
END DO
|
|
!
|
|
tread = .TRUE.
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!
|
|
!------------------------------------------------------------------------
|
|
! BEGIN manual
|
|
!----------------------------------------------------------------------
|
|
!
|
|
! KSOUT_EMPTY
|
|
!
|
|
! Enable the printing of empty Kohn Sham states
|
|
!
|
|
! Syntax ( nspin == 2 ):
|
|
!
|
|
! KSOUT_EMPTY
|
|
! nu
|
|
! iu(1) iu(2) iu(3) .. iu(nu)
|
|
! nd
|
|
! id(1) id(2) id(3) .. id(nd)
|
|
!
|
|
! Syntax ( nspin == 1 ):
|
|
!
|
|
! KSOUT_EMPTY
|
|
! ns
|
|
! is(1) is(2) is(3) .. is(ns)
|
|
!
|
|
! Example:
|
|
!
|
|
! ???
|
|
!
|
|
! Where:
|
|
!
|
|
! nu (integer) number of spin=1 empty states to be printed
|
|
! iu(:) (integer) indexes of spin=1 empty states, the state iu(k)
|
|
! is saved to file KS_EMP_UP.iu(k)
|
|
!
|
|
! nd (integer) number of spin=2 empty states to be printed
|
|
! id(:) (integer) indexes of spin=2 empty states, the state id(k)
|
|
! is saved to file KS_EMP_DW.id(k)
|
|
!
|
|
! ns (integer) number of LDA empty states to be printed
|
|
! is(:) (integer) indexes of LDA empty states, the state is(k)
|
|
! is saved to file KS_EMP.is(k)
|
|
!
|
|
! Note: the first empty state has index "1" !
|
|
!
|
|
!----------------------------------------------------------------------
|
|
! END manual
|
|
!------------------------------------------------------------------------
|
|
!
|
|
SUBROUTINE card_ksout_empty( input_line )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=256) :: input_line
|
|
LOGICAL, SAVE :: tread = .FALSE.
|
|
INTEGER :: nks, i, s
|
|
INTEGER :: is( SIZE( tprnks_empty, 1 ) )
|
|
!
|
|
!
|
|
IF ( tread ) THEN
|
|
CALL errore( ' card_ksout_empty ', ' two occurrence ', 2 )
|
|
END IF
|
|
!
|
|
DO s = 1, nspin
|
|
!
|
|
CALL read_line( input_line )
|
|
READ(input_line,*) nks
|
|
!
|
|
IF ( ( nks > SIZE( tprnks_empty, 1 ) ) .OR. ( nks < 1 ) ) THEN
|
|
CALL errore( ' card_ksout_empty ', &
|
|
& ' wrong number of states ', 2 )
|
|
END IF
|
|
!
|
|
CALL read_line( input_line )
|
|
READ(input_line,*) ( is( i ), i = 1, nks )
|
|
!
|
|
DO i = 1, nks
|
|
IF ( ( is(i) > SIZE( tprnks_empty, 1 ) ) .OR. ( is(i) < 1 ) ) &
|
|
CALL errore( ' card_ksout_empty ', ' wrong state index ', 2 )
|
|
tprnks_empty( is( i ), s ) = .TRUE.
|
|
END DO
|
|
!
|
|
END DO
|
|
!
|
|
tread = .TRUE.
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
!
|
|
!------------------------------------------------------------------------
|
|
! 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
|
|
!
|
|
! Syntax:
|
|
!
|
|
! CLIMBING_IMAGES
|
|
! index1, ..., indexN
|
|
!
|
|
! Where:
|
|
!
|
|
! index1, ..., indexN are indices of the images that have to climb
|
|
!
|
|
!----------------------------------------------------------------------
|
|
! END manual
|
|
!------------------------------------------------------------------------
|
|
!
|
|
SUBROUTINE card_climbing_images( input_line )
|
|
!
|
|
USE parser, ONLY : int_to_char
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=256) :: input_line
|
|
LOGICAL, SAVE :: tread = .FALSE.
|
|
LOGICAL, EXTERNAL :: matches
|
|
!
|
|
INTEGER :: i
|
|
CHARACTER (LEN=5) :: i_char
|
|
!
|
|
!
|
|
IF ( tread ) THEN
|
|
CALL errore( ' card_climbing_images ', ' two occurrence ', 2 )
|
|
END IF
|
|
!
|
|
IF ( calculation == 'neb' ) THEN
|
|
!
|
|
ALLOCATE( climbing( num_of_images ) )
|
|
!
|
|
climbing = .FALSE.
|
|
!
|
|
IF ( CI_scheme == 'manual' ) THEN
|
|
!
|
|
CALL read_line( input_line )
|
|
!
|
|
DO i = 1, num_of_images
|
|
!
|
|
i_char = int_to_char( i )
|
|
!
|
|
IF ( matches( ' ' // TRIM( i_char ) // ',' , &
|
|
' ' // TRIM( input_line ) // ',' ) ) &
|
|
climbing(i) = .TRUE.
|
|
!
|
|
END DO
|
|
!
|
|
END IF
|
|
!
|
|
END IF
|
|
!
|
|
tread = .TRUE.
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE card_climbing_images
|
|
!
|
|
!
|
|
!------------------------------------------------------------------------
|
|
! BEGIN manual
|
|
!----------------------------------------------------------------------
|
|
!
|
|
!
|
|
!
|
|
! TEMPLATE
|
|
!
|
|
! This is a template card info section
|
|
!
|
|
! Syntax:
|
|
!
|
|
! TEMPLATE
|
|
! RVALUE IVALUE
|
|
!
|
|
! Example:
|
|
!
|
|
! ???
|
|
!
|
|
! Where:
|
|
!
|
|
! RVALUE (real) This is a real value
|
|
! IVALUE (integer) This is an integer value
|
|
!
|
|
!----------------------------------------------------------------------
|
|
! END manual
|
|
!------------------------------------------------------------------------
|
|
!
|
|
SUBROUTINE card_template( input_line )
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=256) :: input_line
|
|
LOGICAL, SAVE :: tread = .FALSE.
|
|
!
|
|
!
|
|
IF ( tread ) THEN
|
|
CALL errore( ' card_template ', ' two occurrence ', 2 )
|
|
END IF
|
|
!
|
|
! .... CODE HERE
|
|
!
|
|
tread = .TRUE.
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE
|
|
!
|
|
END MODULE read_cards_module
|