mirror of https://gitlab.com/QEF/q-e.git
1261 lines
33 KiB
Fortran
1261 lines
33 KiB
Fortran
!
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! Copyright (C) 2001-2009 Quantum ESPRESSO 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 qes_types_module
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!
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! Auto-generated code: don't edit this file
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!
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! Quantum Espresso XSD namespace: http://www.quantum-espresso.org/ns/qes/qes-1.0
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!
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USE kinds, only: DP
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!
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IMPLICIT NONE
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!
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TYPE :: xml_format_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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CHARACTER(len=256) :: NAME
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CHARACTER(len=256) :: VERSION
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!
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CHARACTER(len=256) :: xml_format
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!
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END TYPE xml_format_type
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!
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TYPE :: creator_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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CHARACTER(len=256) :: NAME
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CHARACTER(len=256) :: VERSION
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!
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CHARACTER(len=256) :: creator
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!
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END TYPE creator_type
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!
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TYPE :: created_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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CHARACTER(len=256) :: DATE
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CHARACTER(len=256) :: TIME
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!
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CHARACTER(len=256) :: created
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!
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END TYPE created_type
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!
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TYPE :: atom_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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CHARACTER(len=256) :: name
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CHARACTER(len=256) :: position
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LOGICAL :: position_ispresent = .FALSE.
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INTEGER :: index
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LOGICAL :: index_ispresent = .FALSE.
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!
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REAL(DP), DIMENSION(3) :: atom
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!
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END TYPE atom_type
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!
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TYPE :: qpoint_grid_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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INTEGER :: nqx1
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INTEGER :: nqx2
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INTEGER :: nqx3
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!
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CHARACTER(len=256) :: qpoint_grid
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!
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END TYPE qpoint_grid_type
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!
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TYPE :: HubbardCommon_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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CHARACTER(len=256) :: specie
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CHARACTER(len=256) :: label
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!
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REAL(DP) :: HubbardCommon
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!
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END TYPE HubbardCommon_type
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!
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TYPE :: HubbardJ_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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CHARACTER(len=256) :: specie
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CHARACTER(len=256) :: label
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!
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REAL(DP), DIMENSION(3) :: HubbardJ
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!
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END TYPE HubbardJ_type
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!
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TYPE :: starting_ns_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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CHARACTER(len=256) :: specie
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CHARACTER(len=256) :: label
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INTEGER :: spin
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INTEGER :: size
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!
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REAL(DP), DIMENSION(:), ALLOCATABLE :: starting_ns
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!
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END TYPE starting_ns_type
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!
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TYPE :: Hubbard_ns_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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CHARACTER(len=256) :: specie
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CHARACTER(len=256) :: label
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INTEGER :: spin
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INTEGER :: index
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INTEGER :: rank
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INTEGER, DIMENSION(:), ALLOCATABLE :: dims
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CHARACTER(len=256) :: order
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!
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REAL(DP), DIMENSION(:), ALLOCATABLE :: Hubbard_ns
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!
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END TYPE Hubbard_ns_type
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!
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TYPE :: smearing_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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REAL(DP) :: degauss
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!
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CHARACTER(len=256) :: smearing
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!
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END TYPE smearing_type
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!
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TYPE :: occupations_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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INTEGER :: spin
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LOGICAL :: spin_ispresent = .FALSE.
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!
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CHARACTER(len=256) :: occupations
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!
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END TYPE occupations_type
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!
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TYPE :: basisSetItem_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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INTEGER :: nr1
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INTEGER :: nr2
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INTEGER :: nr3
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!
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CHARACTER(len=256) :: basisSetItem
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!
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END TYPE basisSetItem_type
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!
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TYPE :: monkhorst_pack_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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INTEGER :: nk1
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INTEGER :: nk2
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INTEGER :: nk3
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INTEGER :: k1
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INTEGER :: k2
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INTEGER :: k3
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!
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CHARACTER(len=256) :: monkhorst_pack
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!
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END TYPE monkhorst_pack_type
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!
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TYPE :: k_point_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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REAL(DP) :: weight
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LOGICAL :: weight_ispresent = .FALSE.
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CHARACTER(len=256) :: label
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LOGICAL :: label_ispresent = .FALSE.
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!
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REAL(DP), DIMENSION(3) :: k_point
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!
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END TYPE k_point_type
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!
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TYPE :: inputOccupations_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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INTEGER :: ispin
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REAL(DP) :: spin_factor
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INTEGER :: size
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!
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REAL(DP), DIMENSION(:), ALLOCATABLE :: inputOccupations
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!
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END TYPE inputOccupations_type
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!
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TYPE :: phase_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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REAL(DP) :: ionic
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LOGICAL :: ionic_ispresent = .FALSE.
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REAL(DP) :: electronic
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LOGICAL :: electronic_ispresent = .FALSE.
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CHARACTER(len=256) :: modulus
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LOGICAL :: modulus_ispresent = .FALSE.
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!
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REAL(DP) :: phase
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!
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END TYPE phase_type
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!
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TYPE :: equivalent_atoms_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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INTEGER :: nat
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INTEGER :: size
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!
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INTEGER, DIMENSION(:), ALLOCATABLE :: equivalent_atoms
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!
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END TYPE equivalent_atoms_type
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!
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TYPE :: info_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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CHARACTER(len=256) :: name
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LOGICAL :: name_ispresent = .FALSE.
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CHARACTER(len=256) :: class
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LOGICAL :: class_ispresent = .FALSE.
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LOGICAL :: time_reversal
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LOGICAL :: time_reversal_ispresent = .FALSE.
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!
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CHARACTER(len=256) :: info
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!
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END TYPE info_type
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!
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TYPE :: closed_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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CHARACTER(len=256) :: DATE
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CHARACTER(len=256) :: TIME
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!
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CHARACTER(len=256) :: closed
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!
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END TYPE closed_type
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!
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TYPE :: vector_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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INTEGER :: size
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!
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REAL(DP), DIMENSION(:), ALLOCATABLE :: vector
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!
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END TYPE vector_type
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!
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TYPE :: integerVector_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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INTEGER :: size
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!
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INTEGER, DIMENSION(:), ALLOCATABLE :: integerVector
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!
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END TYPE integerVector_type
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!
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TYPE :: matrix_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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INTEGER :: rank
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INTEGER, DIMENSION(:), ALLOCATABLE :: dims
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CHARACTER(len=256) :: order
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!
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REAL(DP), DIMENSION(:), ALLOCATABLE :: matrix
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!
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END TYPE matrix_type
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!
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TYPE :: integerMatrix_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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INTEGER :: rank
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INTEGER, DIMENSION(:), ALLOCATABLE :: dims
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CHARACTER(len=256) :: order
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!
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INTEGER, DIMENSION(:), ALLOCATABLE :: integerMatrix
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!
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END TYPE integerMatrix_type
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!
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TYPE :: scalarQuantity_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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CHARACTER(len=256) :: Units
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!
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REAL(DP) :: scalarQuantity
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!
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END TYPE scalarQuantity_type
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!
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TYPE :: general_info_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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TYPE(xml_format_type) :: xml_format
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TYPE(creator_type) :: creator
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TYPE(created_type) :: created
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CHARACTER(len=256) :: job
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!
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END TYPE general_info_type
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!
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TYPE :: parallel_info_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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INTEGER :: nprocs
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INTEGER :: nthreads
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INTEGER :: ntasks
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INTEGER :: nbgrp
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INTEGER :: npool
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INTEGER :: ndiag
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!
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END TYPE parallel_info_type
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!
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TYPE :: control_variables_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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CHARACTER(len=256) :: title
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CHARACTER(len=256) :: calculation
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CHARACTER(len=256) :: restart_mode
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CHARACTER(len=256) :: prefix
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CHARACTER(len=256) :: pseudo_dir
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CHARACTER(len=256) :: outdir
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LOGICAL :: stress
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LOGICAL :: forces
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LOGICAL :: wf_collect
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CHARACTER(len=256) :: disk_io
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INTEGER :: max_seconds
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LOGICAL :: nstep_ispresent = .FALSE.
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INTEGER :: nstep
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REAL(DP) :: etot_conv_thr
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REAL(DP) :: forc_conv_thr
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REAL(DP) :: press_conv_thr
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CHARACTER(len=256) :: verbosity
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INTEGER :: print_every
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!
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END TYPE control_variables_type
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!
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TYPE :: species_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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CHARACTER(len=256) :: name
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LOGICAL :: mass_ispresent = .FALSE.
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REAL(DP) :: mass
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CHARACTER(len=256) :: pseudo_file
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LOGICAL :: starting_magnetization_ispresent = .FALSE.
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REAL(DP) :: starting_magnetization
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LOGICAL :: spin_teta_ispresent = .FALSE.
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REAL(DP) :: spin_teta
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LOGICAL :: spin_phi_ispresent = .FALSE.
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REAL(DP) :: spin_phi
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!
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END TYPE species_type
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!
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TYPE :: atomic_positions_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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TYPE(atom_type), DIMENSION(:), ALLOCATABLE :: atom
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INTEGER :: ndim_atom
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!
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END TYPE atomic_positions_type
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!
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TYPE :: wyckoff_positions_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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INTEGER :: space_group
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CHARACTER(len=256) :: more_options
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LOGICAL :: more_options_ispresent = .FALSE.
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TYPE(atom_type), DIMENSION(:), ALLOCATABLE :: atom
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INTEGER :: ndim_atom
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!
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END TYPE wyckoff_positions_type
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!
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TYPE :: cell_type
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!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
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!
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REAL(DP), DIMENSION(3) :: a1
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REAL(DP), DIMENSION(3) :: a2
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REAL(DP), DIMENSION(3) :: a3
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!
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END TYPE cell_type
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!
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TYPE :: hybrid_type
|
|
!
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CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
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LOGICAL :: lread = .FALSE.
|
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!
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TYPE(qpoint_grid_type) :: qpoint_grid
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REAL(DP) :: ecutfock
|
|
REAL(DP) :: exx_fraction
|
|
REAL(DP) :: screening_parameter
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|
CHARACTER(len=256) :: exxdiv_treatment
|
|
LOGICAL :: x_gamma_extrapolation
|
|
REAL(DP) :: ecutvcut
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|
!
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END TYPE hybrid_type
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!
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TYPE :: dftU_type
|
|
!
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|
CHARACTER(len=100) :: tagname
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LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
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|
LOGICAL :: lda_plus_u_kind_ispresent = .FALSE.
|
|
INTEGER :: lda_plus_u_kind
|
|
LOGICAL :: Hubbard_U_ispresent = .FALSE.
|
|
TYPE(HubbardCommon_type), DIMENSION(:), ALLOCATABLE :: Hubbard_U
|
|
INTEGER :: ndim_Hubbard_U
|
|
LOGICAL :: Hubbard_J0_ispresent = .FALSE.
|
|
TYPE(HubbardCommon_type), DIMENSION(:), ALLOCATABLE :: Hubbard_J0
|
|
INTEGER :: ndim_Hubbard_J0
|
|
LOGICAL :: Hubbard_alpha_ispresent = .FALSE.
|
|
TYPE(HubbardCommon_type), DIMENSION(:), ALLOCATABLE :: Hubbard_alpha
|
|
INTEGER :: ndim_Hubbard_alpha
|
|
LOGICAL :: Hubbard_beta_ispresent = .FALSE.
|
|
TYPE(HubbardCommon_type), DIMENSION(:), ALLOCATABLE :: Hubbard_beta
|
|
INTEGER :: ndim_Hubbard_beta
|
|
LOGICAL :: Hubbard_J_ispresent = .FALSE.
|
|
TYPE(HubbardJ_type), DIMENSION(:), ALLOCATABLE :: Hubbard_J
|
|
INTEGER :: ndim_Hubbard_J
|
|
LOGICAL :: starting_ns_ispresent = .FALSE.
|
|
TYPE(starting_ns_type), DIMENSION(:), ALLOCATABLE :: starting_ns
|
|
INTEGER :: ndim_starting_ns
|
|
LOGICAL :: Hubbard_ns_ispresent = .FALSE.
|
|
TYPE(Hubbard_ns_type), DIMENSION(:), ALLOCATABLE :: Hubbard_ns
|
|
INTEGER :: ndim_Hubbard_ns
|
|
LOGICAL :: U_projection_type_ispresent = .FALSE.
|
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CHARACTER(len=256) :: U_projection_type
|
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!
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|
END TYPE dftU_type
|
|
!
|
|
TYPE :: vdW_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
CHARACTER(len=256) :: vdw_corr
|
|
LOGICAL :: non_local_term_ispresent = .FALSE.
|
|
CHARACTER(len=256) :: non_local_term
|
|
LOGICAL :: london_s6_ispresent = .FALSE.
|
|
REAL(DP) :: london_s6
|
|
LOGICAL :: ts_vdw_econv_thr_ispresent = .FALSE.
|
|
REAL(DP) :: ts_vdw_econv_thr
|
|
LOGICAL :: ts_vdw_isolated_ispresent = .FALSE.
|
|
LOGICAL :: ts_vdw_isolated
|
|
LOGICAL :: london_rcut_ispresent = .FALSE.
|
|
REAL(DP) :: london_rcut
|
|
LOGICAL :: xdm_a1_ispresent = .FALSE.
|
|
REAL(DP) :: xdm_a1
|
|
LOGICAL :: xdm_a2_ispresent = .FALSE.
|
|
REAL(DP) :: xdm_a2
|
|
LOGICAL :: london_c6_ispresent = .FALSE.
|
|
TYPE(HubbardCommon_type), DIMENSION(:), ALLOCATABLE :: london_c6
|
|
INTEGER :: ndim_london_c6
|
|
!
|
|
END TYPE vdW_type
|
|
!
|
|
TYPE :: spin_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
LOGICAL :: lsda
|
|
LOGICAL :: noncolin
|
|
LOGICAL :: spinorbit
|
|
!
|
|
END TYPE spin_type
|
|
!
|
|
TYPE :: bands_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
LOGICAL :: nbnd_ispresent = .FALSE.
|
|
INTEGER :: nbnd
|
|
LOGICAL :: smearing_ispresent = .FALSE.
|
|
TYPE(smearing_type) :: smearing
|
|
LOGICAL :: tot_charge_ispresent = .FALSE.
|
|
REAL(DP) :: tot_charge
|
|
LOGICAL :: tot_magnetization_ispresent = .FALSE.
|
|
REAL(DP) :: tot_magnetization
|
|
TYPE(occupations_type) :: occupations
|
|
LOGICAL :: inputOccupations_ispresent = .FALSE.
|
|
TYPE(inputOccupations_type), DIMENSION(:), ALLOCATABLE :: inputOccupations
|
|
INTEGER :: ndim_inputOccupations
|
|
!
|
|
END TYPE bands_type
|
|
!
|
|
TYPE :: basis_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
LOGICAL :: gamma_only_ispresent = .FALSE.
|
|
LOGICAL :: gamma_only
|
|
REAL(DP) :: ecutwfc
|
|
LOGICAL :: ecutrho_ispresent = .FALSE.
|
|
REAL(DP) :: ecutrho
|
|
LOGICAL :: fft_grid_ispresent = .FALSE.
|
|
TYPE(basisSetItem_type) :: fft_grid
|
|
LOGICAL :: fft_smooth_ispresent = .FALSE.
|
|
TYPE(basisSetItem_type) :: fft_smooth
|
|
LOGICAL :: fft_box_ispresent = .FALSE.
|
|
TYPE(basisSetItem_type) :: fft_box
|
|
!
|
|
END TYPE basis_type
|
|
!
|
|
TYPE :: reciprocal_lattice_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
REAL(DP), DIMENSION(3) :: b1
|
|
REAL(DP), DIMENSION(3) :: b2
|
|
REAL(DP), DIMENSION(3) :: b3
|
|
!
|
|
END TYPE reciprocal_lattice_type
|
|
!
|
|
TYPE :: electron_control_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
CHARACTER(len=256) :: diagonalization
|
|
CHARACTER(len=256) :: mixing_mode
|
|
REAL(DP) :: mixing_beta
|
|
REAL(DP) :: conv_thr
|
|
INTEGER :: mixing_ndim
|
|
INTEGER :: max_nstep
|
|
LOGICAL :: real_space_q
|
|
LOGICAL :: tq_smoothing
|
|
LOGICAL :: tbeta_smoothing
|
|
REAL(DP) :: diago_thr_init
|
|
LOGICAL :: diago_full_acc
|
|
LOGICAL :: diago_cg_maxiter_ispresent = .FALSE.
|
|
INTEGER :: diago_cg_maxiter
|
|
LOGICAL :: diago_david_ndim_ispresent = .FALSE.
|
|
INTEGER :: diago_david_ndim
|
|
!
|
|
END TYPE electron_control_type
|
|
!
|
|
TYPE :: k_points_IBZ_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
LOGICAL :: monkhorst_pack_ispresent = .FALSE.
|
|
TYPE(monkhorst_pack_type) :: monkhorst_pack
|
|
LOGICAL :: nk_ispresent = .FALSE.
|
|
INTEGER :: nk
|
|
LOGICAL :: k_point_ispresent = .FALSE.
|
|
TYPE(k_point_type), DIMENSION(:), ALLOCATABLE :: k_point
|
|
INTEGER :: ndim_k_point
|
|
!
|
|
END TYPE k_points_IBZ_type
|
|
!
|
|
TYPE :: bfgs_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
INTEGER :: ndim
|
|
REAL(DP) :: trust_radius_min
|
|
REAL(DP) :: trust_radius_max
|
|
REAL(DP) :: trust_radius_init
|
|
REAL(DP) :: w1
|
|
REAL(DP) :: w2
|
|
!
|
|
END TYPE bfgs_type
|
|
!
|
|
TYPE :: md_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
CHARACTER(len=256) :: pot_extrapolation
|
|
CHARACTER(len=256) :: wfc_extrapolation
|
|
CHARACTER(len=256) :: ion_temperature
|
|
REAL(DP) :: timestep
|
|
REAL(DP) :: tempw
|
|
REAL(DP) :: tolp
|
|
REAL(DP) :: deltaT
|
|
INTEGER :: nraise
|
|
!
|
|
END TYPE md_type
|
|
!
|
|
TYPE :: cell_control_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
CHARACTER(len=256) :: cell_dynamics
|
|
REAL(DP) :: pressure
|
|
LOGICAL :: wmass_ispresent = .FALSE.
|
|
REAL(DP) :: wmass
|
|
LOGICAL :: cell_factor_ispresent = .FALSE.
|
|
REAL(DP) :: cell_factor
|
|
LOGICAL :: fix_volume_ispresent = .FALSE.
|
|
LOGICAL :: fix_volume
|
|
LOGICAL :: fix_area_ispresent = .FALSE.
|
|
LOGICAL :: fix_area
|
|
LOGICAL :: isotropic_ispresent = .FALSE.
|
|
LOGICAL :: isotropic
|
|
LOGICAL :: free_cell_ispresent = .FALSE.
|
|
TYPE(integerMatrix_type) :: free_cell
|
|
!
|
|
END TYPE cell_control_type
|
|
!
|
|
TYPE :: symmetry_flags_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
LOGICAL :: nosym
|
|
LOGICAL :: nosym_evc
|
|
LOGICAL :: noinv
|
|
LOGICAL :: no_t_rev
|
|
LOGICAL :: force_symmorphic
|
|
LOGICAL :: use_all_frac
|
|
!
|
|
END TYPE symmetry_flags_type
|
|
!
|
|
TYPE :: esm_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
CHARACTER(len=256) :: bc
|
|
INTEGER :: nfit
|
|
REAL(DP) :: w
|
|
REAL(DP) :: efield
|
|
!
|
|
END TYPE esm_type
|
|
!
|
|
TYPE :: ekin_functional_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
REAL(DP) :: ecfixed
|
|
REAL(DP) :: qcutz
|
|
REAL(DP) :: q2sigma
|
|
!
|
|
END TYPE ekin_functional_type
|
|
!
|
|
TYPE :: spin_constraints_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
CHARACTER(len=256) :: spin_constraints
|
|
REAL(DP) :: lagrange_multiplier
|
|
LOGICAL :: target_magnetization_ispresent = .FALSE.
|
|
REAL(DP), DIMENSION(3) :: target_magnetization
|
|
!
|
|
END TYPE spin_constraints_type
|
|
!
|
|
TYPE :: electric_field_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
CHARACTER(len=256) :: electric_potential
|
|
LOGICAL :: dipole_correction_ispresent = .FALSE.
|
|
LOGICAL :: dipole_correction
|
|
LOGICAL :: electric_field_direction_ispresent = .FALSE.
|
|
INTEGER :: electric_field_direction
|
|
LOGICAL :: potential_max_position_ispresent = .FALSE.
|
|
REAL(DP) :: potential_max_position
|
|
LOGICAL :: potential_decrease_width_ispresent = .FALSE.
|
|
REAL(DP) :: potential_decrease_width
|
|
LOGICAL :: electric_field_amplitude_ispresent = .FALSE.
|
|
REAL(DP) :: electric_field_amplitude
|
|
LOGICAL :: electric_field_vector_ispresent = .FALSE.
|
|
REAL(DP), DIMENSION(3) :: electric_field_vector
|
|
LOGICAL :: nk_per_string_ispresent = .FALSE.
|
|
INTEGER :: nk_per_string
|
|
LOGICAL :: n_berry_cycles_ispresent = .FALSE.
|
|
INTEGER :: n_berry_cycles
|
|
!
|
|
END TYPE electric_field_type
|
|
!
|
|
TYPE :: atomic_constraint_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
REAL(DP), DIMENSION(4) :: constr_parms
|
|
CHARACTER(len=256) :: constr_type
|
|
REAL(DP) :: constr_target
|
|
!
|
|
END TYPE atomic_constraint_type
|
|
!
|
|
TYPE :: dipoleOutput_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
INTEGER :: idir
|
|
TYPE(scalarQuantity_type) :: dipole
|
|
TYPE(scalarQuantity_type) :: ion_dipole
|
|
TYPE(scalarQuantity_type) :: elec_dipole
|
|
TYPE(scalarQuantity_type) :: dipoleField
|
|
TYPE(scalarQuantity_type) :: potentialAmp
|
|
TYPE(scalarQuantity_type) :: totalLength
|
|
!
|
|
END TYPE dipoleOutput_type
|
|
!
|
|
TYPE :: finiteFieldOut_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
REAL(DP), DIMENSION(3) :: electronicDipole
|
|
REAL(DP), DIMENSION(3) :: ionicDipole
|
|
!
|
|
END TYPE finiteFieldOut_type
|
|
!
|
|
TYPE :: polarization_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
TYPE(scalarQuantity_type) :: polarization
|
|
REAL(DP) :: modulus
|
|
REAL(DP), DIMENSION(3) :: direction
|
|
!
|
|
END TYPE polarization_type
|
|
!
|
|
TYPE :: ionicPolarization_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
TYPE(atom_type) :: ion
|
|
REAL(DP) :: charge
|
|
TYPE(phase_type) :: phase
|
|
!
|
|
END TYPE ionicPolarization_type
|
|
!
|
|
TYPE :: electronicPolarization_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
TYPE(k_point_type) :: firstKeyPoint
|
|
LOGICAL :: spin_ispresent = .FALSE.
|
|
INTEGER :: spin
|
|
TYPE(phase_type) :: phase
|
|
!
|
|
END TYPE electronicPolarization_type
|
|
!
|
|
TYPE :: scf_conv_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
INTEGER :: n_scf_steps
|
|
REAL(DP) :: scf_error
|
|
!
|
|
END TYPE scf_conv_type
|
|
!
|
|
TYPE :: opt_conv_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
INTEGER :: n_opt_steps
|
|
REAL(DP) :: grad_norm
|
|
!
|
|
END TYPE opt_conv_type
|
|
!
|
|
TYPE :: algorithmic_info_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
LOGICAL :: real_space_q
|
|
LOGICAL :: uspp
|
|
LOGICAL :: paw
|
|
!
|
|
END TYPE algorithmic_info_type
|
|
!
|
|
TYPE :: symmetry_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
TYPE(info_type) :: info
|
|
TYPE(matrix_type) :: rotation
|
|
LOGICAL :: fractional_translation_ispresent = .FALSE.
|
|
REAL(DP), DIMENSION(3) :: fractional_translation
|
|
LOGICAL :: equivalent_atoms_ispresent = .FALSE.
|
|
TYPE(equivalent_atoms_type) :: equivalent_atoms
|
|
!
|
|
END TYPE symmetry_type
|
|
!
|
|
TYPE :: magnetization_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
LOGICAL :: lsda
|
|
LOGICAL :: noncolin
|
|
LOGICAL :: spinorbit
|
|
REAL(DP) :: total
|
|
REAL(DP) :: absolute
|
|
LOGICAL :: do_magnetization
|
|
!
|
|
END TYPE magnetization_type
|
|
!
|
|
TYPE :: total_energy_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
REAL(DP) :: etot
|
|
LOGICAL :: eband_ispresent = .FALSE.
|
|
REAL(DP) :: eband
|
|
LOGICAL :: ehart_ispresent = .FALSE.
|
|
REAL(DP) :: ehart
|
|
LOGICAL :: vtxc_ispresent = .FALSE.
|
|
REAL(DP) :: vtxc
|
|
LOGICAL :: etxc_ispresent = .FALSE.
|
|
REAL(DP) :: etxc
|
|
LOGICAL :: ewald_ispresent = .FALSE.
|
|
REAL(DP) :: ewald
|
|
LOGICAL :: demet_ispresent = .FALSE.
|
|
REAL(DP) :: demet
|
|
LOGICAL :: efieldcorr_ispresent = .FALSE.
|
|
REAL(DP) :: efieldcorr
|
|
LOGICAL :: potentiostat_contr_ispresent = .FALSE.
|
|
REAL(DP) :: potentiostat_contr
|
|
!
|
|
END TYPE total_energy_type
|
|
!
|
|
TYPE :: ks_energies_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
TYPE(k_point_type) :: k_point
|
|
INTEGER :: npw
|
|
TYPE(vector_type) :: eigenvalues
|
|
TYPE(vector_type) :: occupations
|
|
!
|
|
END TYPE ks_energies_type
|
|
!
|
|
TYPE :: atomic_species_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
INTEGER :: ntyp
|
|
TYPE(species_type), DIMENSION(:), ALLOCATABLE :: species
|
|
INTEGER :: ndim_species
|
|
!
|
|
END TYPE atomic_species_type
|
|
!
|
|
TYPE :: atomic_structure_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
INTEGER :: nat
|
|
REAL(DP) :: alat
|
|
LOGICAL :: alat_ispresent = .FALSE.
|
|
INTEGER :: bravais_index
|
|
LOGICAL :: bravais_index_ispresent = .FALSE.
|
|
LOGICAL :: atomic_positions_ispresent = .FALSE.
|
|
TYPE(atomic_positions_type) :: atomic_positions
|
|
LOGICAL :: wyckoff_positions_ispresent = .FALSE.
|
|
TYPE(wyckoff_positions_type) :: wyckoff_positions
|
|
TYPE(cell_type) :: cell
|
|
!
|
|
END TYPE atomic_structure_type
|
|
!
|
|
TYPE :: dft_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
CHARACTER(len=256) :: functional
|
|
LOGICAL :: hybrid_ispresent = .FALSE.
|
|
TYPE(hybrid_type) :: hybrid
|
|
LOGICAL :: dftU_ispresent = .FALSE.
|
|
TYPE(dftU_type) :: dftU
|
|
LOGICAL :: vdW_ispresent = .FALSE.
|
|
TYPE(vdW_type) :: vdW
|
|
!
|
|
END TYPE dft_type
|
|
!
|
|
TYPE :: basis_set_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
LOGICAL :: gamma_only_ispresent = .FALSE.
|
|
LOGICAL :: gamma_only
|
|
REAL(DP) :: ecutwfc
|
|
LOGICAL :: ecutrho_ispresent = .FALSE.
|
|
REAL(DP) :: ecutrho
|
|
TYPE(basisSetItem_type) :: fft_grid
|
|
LOGICAL :: fft_smooth_ispresent = .FALSE.
|
|
TYPE(basisSetItem_type) :: fft_smooth
|
|
LOGICAL :: fft_box_ispresent = .FALSE.
|
|
TYPE(basisSetItem_type) :: fft_box
|
|
INTEGER :: ngm
|
|
LOGICAL :: ngms_ispresent = .FALSE.
|
|
INTEGER :: ngms
|
|
INTEGER :: npwx
|
|
TYPE(reciprocal_lattice_type) :: reciprocal_lattice
|
|
!
|
|
END TYPE basis_set_type
|
|
!
|
|
TYPE :: ion_control_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
CHARACTER(len=256) :: ion_dynamics
|
|
LOGICAL :: upscale_ispresent = .FALSE.
|
|
REAL(DP) :: upscale
|
|
LOGICAL :: remove_rigid_rot_ispresent = .FALSE.
|
|
LOGICAL :: remove_rigid_rot
|
|
LOGICAL :: refold_pos_ispresent = .FALSE.
|
|
LOGICAL :: refold_pos
|
|
LOGICAL :: bfgs_ispresent = .FALSE.
|
|
TYPE(bfgs_type) :: bfgs
|
|
LOGICAL :: md_ispresent = .FALSE.
|
|
TYPE(md_type) :: md
|
|
!
|
|
END TYPE ion_control_type
|
|
!
|
|
TYPE :: boundary_conditions_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
CHARACTER(len=256) :: assume_isolated
|
|
LOGICAL :: esm_ispresent = .FALSE.
|
|
TYPE(esm_type) :: esm
|
|
LOGICAL :: fcp_opt_ispresent = .FALSE.
|
|
LOGICAL :: fcp_opt
|
|
LOGICAL :: fcp_mu_ispresent = .FALSE.
|
|
REAL(DP) :: fcp_mu
|
|
!
|
|
END TYPE boundary_conditions_type
|
|
!
|
|
TYPE :: atomic_constraints_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
INTEGER :: num_of_constraints
|
|
REAL(DP) :: tolerance
|
|
TYPE(atomic_constraint_type), DIMENSION(:), ALLOCATABLE :: atomic_constraint
|
|
INTEGER :: ndim_atomic_constraint
|
|
!
|
|
END TYPE atomic_constraints_type
|
|
!
|
|
TYPE :: BerryPhaseOutput_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
TYPE(polarization_type) :: polarization
|
|
TYPE(phase_type) :: totalPhase
|
|
TYPE(ionicPolarization_type), DIMENSION(:), ALLOCATABLE :: ionicPolarization
|
|
INTEGER :: ndim_ionicPolarization
|
|
TYPE(electronicPolarization_type), DIMENSION(:), ALLOCATABLE :: electronicPolarization
|
|
INTEGER :: ndim_electronicPolarization
|
|
!
|
|
END TYPE BerryPhaseOutput_type
|
|
!
|
|
TYPE :: convergence_info_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
TYPE(scf_conv_type) :: scf_conv
|
|
LOGICAL :: opt_conv_ispresent = .FALSE.
|
|
TYPE(opt_conv_type) :: opt_conv
|
|
!
|
|
END TYPE convergence_info_type
|
|
!
|
|
TYPE :: symmetries_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
INTEGER :: nsym
|
|
INTEGER :: nrot
|
|
INTEGER :: space_group
|
|
TYPE(symmetry_type), DIMENSION(:), ALLOCATABLE :: symmetry
|
|
INTEGER :: ndim_symmetry
|
|
!
|
|
END TYPE symmetries_type
|
|
!
|
|
TYPE :: band_structure_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
LOGICAL :: lsda
|
|
LOGICAL :: noncolin
|
|
LOGICAL :: spinorbit
|
|
INTEGER :: nbnd
|
|
LOGICAL :: nbnd_up_ispresent = .FALSE.
|
|
INTEGER :: nbnd_up
|
|
LOGICAL :: nbnd_dw_ispresent = .FALSE.
|
|
INTEGER :: nbnd_dw
|
|
REAL(DP) :: nelec
|
|
LOGICAL :: num_of_atomic_wfc_ispresent = .FALSE.
|
|
INTEGER :: num_of_atomic_wfc
|
|
LOGICAL :: wf_collected
|
|
LOGICAL :: fermi_energy_ispresent = .FALSE.
|
|
REAL(DP) :: fermi_energy
|
|
LOGICAL :: highestOccupiedLevel_ispresent = .FALSE.
|
|
REAL(DP) :: highestOccupiedLevel
|
|
LOGICAL :: two_fermi_energies_ispresent = .FALSE.
|
|
REAL(DP), DIMENSION(2) :: two_fermi_energies
|
|
TYPE(k_points_IBZ_type) :: starting_k_points
|
|
INTEGER :: nks
|
|
TYPE(occupations_type) :: occupations_kind
|
|
LOGICAL :: smearing_ispresent = .FALSE.
|
|
TYPE(smearing_type) :: smearing
|
|
TYPE(ks_energies_type), DIMENSION(:), ALLOCATABLE :: ks_energies
|
|
INTEGER :: ndim_ks_energies
|
|
!
|
|
END TYPE band_structure_type
|
|
!
|
|
TYPE :: input_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
TYPE(control_variables_type) :: control_variables
|
|
TYPE(atomic_species_type) :: atomic_species
|
|
TYPE(atomic_structure_type) :: atomic_structure
|
|
TYPE(dft_type) :: dft
|
|
TYPE(spin_type) :: spin
|
|
TYPE(bands_type) :: bands
|
|
TYPE(basis_type) :: basis
|
|
TYPE(electron_control_type) :: electron_control
|
|
TYPE(k_points_IBZ_type) :: k_points_IBZ
|
|
TYPE(ion_control_type) :: ion_control
|
|
TYPE(cell_control_type) :: cell_control
|
|
LOGICAL :: symmetry_flags_ispresent = .FALSE.
|
|
TYPE(symmetry_flags_type) :: symmetry_flags
|
|
LOGICAL :: boundary_conditions_ispresent = .FALSE.
|
|
TYPE(boundary_conditions_type) :: boundary_conditions
|
|
LOGICAL :: ekin_functional_ispresent = .FALSE.
|
|
TYPE(ekin_functional_type) :: ekin_functional
|
|
LOGICAL :: external_atomic_forces_ispresent = .FALSE.
|
|
TYPE(matrix_type) :: external_atomic_forces
|
|
LOGICAL :: free_positions_ispresent = .FALSE.
|
|
TYPE(integerMatrix_type) :: free_positions
|
|
LOGICAL :: starting_atomic_velocities_ispresent = .FALSE.
|
|
TYPE(matrix_type) :: starting_atomic_velocities
|
|
LOGICAL :: electric_field_ispresent = .FALSE.
|
|
TYPE(electric_field_type) :: electric_field
|
|
LOGICAL :: atomic_constraints_ispresent = .FALSE.
|
|
TYPE(atomic_constraints_type) :: atomic_constraints
|
|
LOGICAL :: spin_constraints_ispresent = .FALSE.
|
|
TYPE(spin_constraints_type) :: spin_constraints
|
|
!
|
|
END TYPE input_type
|
|
!
|
|
TYPE :: step_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
INTEGER :: n_step
|
|
TYPE(scf_conv_type) :: scf_conv
|
|
TYPE(atomic_structure_type) :: atomic_structure
|
|
TYPE(total_energy_type) :: total_energy
|
|
TYPE(matrix_type) :: forces
|
|
LOGICAL :: stress_ispresent = .FALSE.
|
|
TYPE(matrix_type) :: stress
|
|
LOGICAL :: FCP_force_ispresent = .FALSE.
|
|
REAL(DP) :: FCP_force
|
|
LOGICAL :: FCP_tot_charge_ispresent = .FALSE.
|
|
REAL(DP) :: FCP_tot_charge
|
|
!
|
|
END TYPE step_type
|
|
!
|
|
TYPE :: outputElectricField_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
LOGICAL :: BerryPhase_ispresent = .FALSE.
|
|
TYPE(BerryPhaseOutput_type) :: BerryPhase
|
|
LOGICAL :: finiteElectricFieldInfo_ispresent = .FALSE.
|
|
TYPE(finiteFieldOut_type) :: finiteElectricFieldInfo
|
|
LOGICAL :: dipoleInfo_ispresent = .FALSE.
|
|
TYPE(dipoleOutput_type) :: dipoleInfo
|
|
!
|
|
END TYPE outputElectricField_type
|
|
!
|
|
TYPE :: output_type
|
|
!
|
|
CHARACTER(len=100) :: tagname
|
|
LOGICAL :: lwrite = .FALSE.
|
|
LOGICAL :: lread = .FALSE.
|
|
!
|
|
TYPE(convergence_info_type) :: convergence_info
|
|
TYPE(algorithmic_info_type) :: algorithmic_info
|
|
TYPE(atomic_species_type) :: atomic_species
|
|
TYPE(atomic_structure_type) :: atomic_structure
|
|
LOGICAL :: symmetries_ispresent = .FALSE.
|
|
TYPE(symmetries_type) :: symmetries
|
|
TYPE(basis_set_type) :: basis_set
|
|
TYPE(dft_type) :: dft
|
|
TYPE(magnetization_type) :: magnetization
|
|
TYPE(total_energy_type) :: total_energy
|
|
TYPE(band_structure_type) :: band_structure
|
|
LOGICAL :: forces_ispresent = .FALSE.
|
|
TYPE(matrix_type) :: forces
|
|
LOGICAL :: stress_ispresent = .FALSE.
|
|
TYPE(matrix_type) :: stress
|
|
LOGICAL :: electric_field_ispresent = .FALSE.
|
|
TYPE(outputElectricField_type) :: electric_field
|
|
LOGICAL :: FCP_force_ispresent = .FALSE.
|
|
REAL(DP) :: FCP_force
|
|
LOGICAL :: FCP_tot_charge_ispresent = .FALSE.
|
|
REAL(DP) :: FCP_tot_charge
|
|
!
|
|
END TYPE output_type
|
|
!
|
|
!
|
|
END MODULE qes_types_module |