mirror of https://gitlab.com/QEF/q-e.git
585 lines
19 KiB
Fortran
585 lines
19 KiB
Fortran
!
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! Copyright (C) 2001-2008 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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!
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MODULE basis
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!
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! ... The variables needed to describe the atoms in the unit cell
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!
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SAVE
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!
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INTEGER :: &
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natomwfc ! number of starting wavefunctions
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CHARACTER(LEN=30) :: &! specifies how input coordinates are given
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atomic_positions, &! 'alat', 'crystal', 'angstrom', 'bohr'
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starting_wfc, &! 'random' or 'atomic' or 'atomic+randm' or 'file'
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starting_pot, &! 'atomic' or 'file'
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startingconfig ! 'input' or 'file'
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!
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END MODULE basis
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!
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!
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MODULE gvect
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!
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! ...The variables describing the reciprocal lattice vectors
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!
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USE kinds, ONLY : DP
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USE reciprocal_vectors, ONLY : ig_l2g, sortedig_l2g
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!
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SAVE
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!
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INTEGER :: &
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ngm, &! number of g vectors
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ngm_g, &! global number of g vectors (sum over all processors)
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ngm_l, &! the local number of g vectors (only present processor)
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gstart, &! first nonzero g vector
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nr1, &! fft dimension along x
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nr2, &! fft dimension along y
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nr3, &! fft dimension along z
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nrx1, &! maximum fft dimension along x
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nrx2, &! maximum fft dimension along y
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nrx3, &! maximum fft dimension along z
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nrxx, &! maximum total fft
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ngl ! number of |g| shells
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!INTEGER, ALLOCATABLE :: &
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! ig_l2g(:) !"l2g" means local to global, this array convert a local
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! ! G-vector index into the global index, in other words
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! ! the index of the G-v. in the overall array of G-vectors
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INTEGER, ALLOCATABLE, TARGET :: &
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nl(:), &! correspondence fft <-> array of G vectors
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nlm(:), &! same for gamma point calculation
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igtongl(:) ! correspondence shells of G <-> G
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REAL(DP), ALLOCATABLE, TARGET :: &
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g(:,:), &! coordinates of G vectors
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gg(:) ! modulus G^2 of G vectors
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! G vectors are in order of increasing |G|
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REAL(DP) :: &
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ecutwfc ! energy cut-off
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REAL(DP), POINTER :: &
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gl(:) ! the modulus of g in each shell
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REAL (DP) :: &
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gcutm, &! cut-off for G vectors
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dual, &! link between G of wavefunctions and charge
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ecfixed, &!
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qcutz = 0.0_DP,&! For the modified Ekin functional
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q2sigma !
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complex(DP), ALLOCATABLE :: &
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eigts1(:,:), &!
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eigts2(:,:), &! the phases e^{-iG*tau_s}
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eigts3(:,:) !
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INTEGER, ALLOCATABLE :: &
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ig1(:), &!
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ig2(:), &! the indices of G components
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ig3(:) !
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!
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END MODULE gvect
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!
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!
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MODULE gsmooth
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!
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! ... the variables for the smooth mesh of the wavefunction. It can
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! ... be different from the large mesh if dual > 4
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!
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USE kinds, ONLY : DP
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!
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SAVE
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!
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INTEGER :: &
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ngms, &! the number of smooth G vectors
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ngms_g, &! the global number of smooth G vectors
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! (sum over all processors)
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ngms_l, &! the local number of smooth G vectors
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! (only present processor)
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nr1s, &!
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nr2s, &! the dimension of the smooth grid
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nr3s, &!
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nrx1s, &! maximum dimension of the smooth grid
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nrx2s, &! maximum dimension of the smooth grid
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nrx3s, &! maximum dimension of the smooth grid
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nrxxs ! the total dimension of the smooth grid
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INTEGER, POINTER :: &
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nls(:), &! the correspondence G <-> smooth mesh
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nlsm(:) ! the same for gamma point calculation
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LOGICAL :: &
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doublegrid ! .TRUE. if we use a double grid
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REAL(DP) :: &
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gcutms ! the cut-off of the smooth mesh
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!
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END MODULE gsmooth
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!
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!
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MODULE klist
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!
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! ... The variables for the k-points
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!
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USE kinds, ONLY : DP
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USE parameters, ONLY : npk
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!
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SAVE
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!
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REAL(DP) :: &
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xk(3,npk), &! coordinates of k points
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wk(npk), &! weight of k points
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degauss, &! smearing parameter
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nelec, &! number of electrons
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nelup, &! number of spin-up electrons (if two_fermi_energies=t)
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neldw, &! number of spin-dw electrons (if two_fermi_energies=t)
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tot_charge
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REAL(DP) :: &
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qnorm= 0.0_dp ! |q|, used in phonon+US calculations only
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INTEGER, ALLOCATABLE :: &
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ngk(:) ! number of plane waves for each k point
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INTEGER :: &
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nks, &! number of k points in this pool
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nkstot, &! total number of k points
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ngauss, &! type of smearing technique
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tot_magnetization, &! nelup-neldw >= 0 (negative value means unspecified)
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multiplicity ! spin multiplicity
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LOGICAL :: &
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lgauss, &! if .TRUE.: use gaussian broadening
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lxkcry=.FALSE., &! if .TRUE.:k-pnts in cryst. basis accepted in input
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two_fermi_energies ! if .TRUE.: nelup and neldw set ef_up and ef_dw
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! separately
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!
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END MODULE klist
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!
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!
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MODULE lsda_mod
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!
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! ... The variables needed for the lsda calculation
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!
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USE kinds, ONLY : DP
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USE parameters, ONLY : ntypx, npk
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!
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SAVE
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!
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LOGICAL :: &
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lsda
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REAL(DP) :: &
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magtot, &! total magnetization
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absmag, &! total absolute magnetization
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starting_magnetization(ntypx) ! the magnetization used to start with
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INTEGER :: &
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nspin, &! number of spin polarization: 2 if lsda, 1 other
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current_spin, &! spin of the current kpoint
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isk(npk) ! for each k-point: 1=spin up, 2=spin down
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!
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END MODULE lsda_mod
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!
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!
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MODULE ktetra
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!
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! ... The variables for the tetrahedron method
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!
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SAVE
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!
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INTEGER :: &
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nk1, nk2, nk3, &! the special-point grid
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k1, k2, k3, &! the offset from the origin
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ntetra ! number of tetrahedra
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INTEGER, ALLOCATABLE :: &
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tetra(:,:) ! index of k-points in a given tetrahedron
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! shape (4,ntetra)
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LOGICAL :: &
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ltetra ! if .TRUE.: use tetrahedron method
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!
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END MODULE ktetra
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!
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!
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MODULE rap_point_group
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!
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USE kinds, ONLY : DP
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!
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INTEGER :: &
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code_group, & ! The code of the point group
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nclass, & ! The number of classes of the point group
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nelem(12), & ! The elements of each class
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elem(8,12), & ! Which elements in the smat list for each class
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which_irr(12) ! For each class gives its position in the
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! character table.
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!
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COMPLEX(DP) :: char_mat(12,12) ! the character tables
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CHARACTER(LEN=15) :: name_rap(12) ! the name of the representation
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CHARACTER(LEN=3) :: ir_ram(12) ! a string I, R or I+R for infrared,
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! Raman, or infrared+raman modes.
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CHARACTER(LEN=11) :: gname ! the name of the group
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CHARACTER(LEN=5) :: name_class(12) ! the name of the class
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!
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END MODULE rap_point_group
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MODULE rap_point_group_so
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!
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USE kinds, ONLY : DP
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!
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INTEGER :: &
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nrap, & ! The number of classes of the point group
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nelem_so(24), &! The elements of each class
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elem_so(12,24), &! Which elements in the smat list for each class
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has_e(12,24), & ! if -1 the smat is multiplied by -E
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which_irr_so(24) ! For each class gives its position in the
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! character table.
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!
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COMPLEX(DP) :: char_mat_so(12,24), & ! the character tables
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d_spin(2,2,48) ! the rotation in spin space
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CHARACTER(LEN=15) :: name_rap_so(12) ! the name of the representation
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CHARACTER(LEN=5) :: name_class_so(24), & ! the name of the class
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name_class_so1(24) ! the name of the class
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!
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END MODULE rap_point_group_so
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!
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MODULE rap_point_group_is
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!
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USE kinds, ONLY : DP
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!
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INTEGER :: &
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ftau_is(3,48), & ! The fractional transl. of the invariant subgroup
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nsym_is, & ! The number of operations of the invariant subgroup
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code_group_is ! The code of the point invariant subgroup
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REAL(DP) :: &
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sr_is(3,3,48) ! The matrices of the invariant subgroup
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COMPLEX(DP) :: &
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d_spin_is(2,2,48) ! the rotation in spin space
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CHARACTER(LEN=45) :: sname_is(48) ! name of the symmetries
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CHARACTER(LEN=11) :: gname_is ! the name of the invariant group
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!
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END MODULE rap_point_group_is
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!
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MODULE vlocal
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!
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! ... The variables needed for the local potential in reciprocal space
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!
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USE kinds, ONLY : DP
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!
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SAVE
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!
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COMPLEX(DP), ALLOCATABLE :: &
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strf(:,:) ! the structure factor
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REAL(DP), ALLOCATABLE :: &
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vloc(:,:) ! the local potential for each atom type
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!
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END MODULE vlocal
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!
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!
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MODULE wvfct
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!
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! ... The variables needed to compute the band structure
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!
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USE kinds, ONLY : DP
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!
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SAVE
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!
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INTEGER :: &
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npwx, &! maximum number of PW for wavefunctions
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nbndx, &! max number of bands use in iterative diag
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nbnd, &! number of bands
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npw, &! the number of plane waves
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current_k ! the index of k-point under consideration
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INTEGER, ALLOCATABLE, TARGET :: &
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igk(:) ! index of G corresponding to a given index of k+G
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REAL(DP), ALLOCATABLE :: &
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et(:,:), &! eigenvalues of the hamiltonian
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wg(:,:), &! the weight of each k point and band
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g2kin(:) ! kinetic energy
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INTEGER, ALLOCATABLE :: &
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btype(:,:) ! one if the corresponding state has to be
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! converged to full accuracy, zero otherwise
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!
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END MODULE wvfct
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!
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!
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MODULE ener
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!
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! ... The variables needed to compute the energies
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!
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USE kinds, ONLY : DP
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!
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SAVE
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!
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REAL(DP) :: &
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etot, &! the total Kohn-Sham energy of the solid
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hwf_energy, &! this is the Harris-Weinert-Foulkes energy
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eband, &! the band energy
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deband, &! scf correction to have variational energy
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ehart, &! the hartree energy
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etxc, &! the exchange and correlation energy
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vtxc, &! another exchange-correlation energy
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etxcc, &! the nlcc exchange and correlation
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ewld, &! the ewald energy
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elondon, &! the semi-empirical dispersion energy
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demet, &! variational correction ("-TS") for metals
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epaw, &! sum of one-center paw contributions
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ef, ef_up, ef_dw ! the fermi energy (up and dw if two_fermi_energies=.T.)
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!
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END MODULE ener
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!
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!
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MODULE force_mod
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!
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! ... The variables for the first derivative of the energy
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!
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USE kinds, ONLY : DP
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!
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SAVE
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!
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REAL(DP), ALLOCATABLE :: &
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force(:,:) ! the force on each atom
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REAL(DP) :: &
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sigma(3,3) ! the stress acting on the system
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LOGICAL :: &
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lforce, &! if .TRUE. compute the forces
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lstres ! if .TRUE. compute the stress
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!
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END MODULE force_mod
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!
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MODULE relax
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!
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! ... The variables used to control ionic relaxations
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!
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USE kinds, ONLY : DP
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!
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SAVE
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!
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REAL(DP) :: &
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epse, &! threshold on total energy
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epsf, &! threshold on forces
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epsp, &! threshold on pressure
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starting_scf_threshold ! self-explanatory
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!
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END MODULE relax
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!
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!
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MODULE cellmd
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!
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! ... The variables used to control cell relaxation
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!
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USE kinds, ONLY : DP
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!
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SAVE
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!
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REAL(DP) :: &
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press, cmass, &! target pressure and cell mass,
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at_old(3,3), &! the lattice vectors at the previous ste
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omega_old, &! the cell volume at the previous step
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cell_factor ! maximum expected (linear) cell contraction
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! during relaxation/MD
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INTEGER :: &
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nzero, &! iteration # of last thermalization
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ntimes, &! number of thermalization steps to be performed
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ntcheck ! # of steps between thermalizations
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LOGICAL :: lmovecell ! used in cell relaxation
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!
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CHARACTER(LEN=2) :: &
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calc=' ' ! main switch for variable cell shape MD
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! see readin, vcsmd and/or INPUT files
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!
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END MODULE cellmd
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!
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!
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MODULE us
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!
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! ... These parameters are needed with the US pseudopotentials
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!
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USE kinds, ONLY : DP
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!
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SAVE
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!
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INTEGER :: &
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nqxq, &! size of interpolation table
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nqx ! number of interpolation points
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REAL(DP), PARAMETER:: &
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dq = 0.01D0 ! space between points in the pseudopotential tab.
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REAL(DP), ALLOCATABLE :: &
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qrad(:,:,:,:), &! radial FT of Q functions
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tab(:,:,:), &! interpolation table for PPs
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tab_at(:,:,:) ! interpolation table for atomic wfc
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LOGICAL :: spline_ps = .FALSE.
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REAL(DP), ALLOCATABLE :: &
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tab_d2y(:,:,:) ! for cubic splines
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!
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END MODULE us
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!
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!
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MODULE ldaU
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!
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! ... The quantities needed in lda+U calculations
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!
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USE kinds, ONLY : DP
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USE parameters, ONLY : lqmax, ntypx
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!
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SAVE
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!
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INTEGER, PARAMETER :: nspinx=2
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COMPLEX(DP), ALLOCATABLE :: &
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swfcatom(:,:) ! orthogonalized atomic wfcs
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! REAL(DP), ALLOCATABLE :: &
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! v_hub(:,:,:,:) ! the hubbard contribution to the potential
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REAL(DP) :: &
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eth, &! the Hubbard contribution to the energy
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Hubbard_U(ntypx), &! the Hubbard U
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Hubbard_alpha(ntypx), &! the Hubbard alpha (used to calculate U)
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starting_ns(lqmax,nspinx,ntypx) !
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INTEGER :: &
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niter_with_fixed_ns, &! no. of iterations with fixed ns
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Hubbard_l(ntypx), &! the angular momentum of Hubbard states
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Hubbard_lmax = 0 ! maximum angular momentum of Hubbard states
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LOGICAL :: &
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lda_plus_u, &! .TRUE. if lda+u calculation is performed
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conv_ns ! .TRUE. if ns are converged
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CHARACTER(LEN=30) :: & ! 'atomic', 'ortho-atomic', 'file'
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U_projection ! specifies how input coordinates are given
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!
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END MODULE ldaU
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!
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!
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MODULE extfield
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!
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! ... The quantities needed in calculations with external field
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!
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USE kinds, ONLY : DP
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!
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SAVE
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!
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LOGICAL :: &
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tefield, &! if .TRUE. a finite electric field is added to the
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! local potential
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dipfield ! if .TRUE. the dipole field is subtracted
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INTEGER :: &
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edir ! direction of the field
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REAL(DP) :: &
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emaxpos, &! position of the maximum of the field (0<emaxpos<1)
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eopreg, &! amplitude of the inverse region (0<eopreg<1)
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eamp, &! field amplitude (in a.u.) (1 a.u. = 51.44 10^11 V/m)
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etotefield ! energy correction due to the field
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REAL(DP), ALLOCATABLE :: &
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forcefield(:,:)
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!
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END MODULE extfield
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!
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!
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!
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MODULE fixed_occ
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!
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! ... The quantities needed in calculations with fixed occupations
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!
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USE kinds, ONLY : DP
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!
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SAVE
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!
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REAL(DP), ALLOCATABLE :: &
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f_inp(:,:) ! the occupations for each spin
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LOGICAL :: &
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tfixed_occ ! if .TRUE. the occupations are fixed.
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!
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END MODULE fixed_occ
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MODULE spin_orb
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USE kinds, ONLY: DP
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USE parameters, ONLY : lmaxx
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SAVE
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LOGICAL :: &
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lspinorb, & ! if .TRUE. this is a spin-orbit calculation
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domag ! if .TRUE. magnetization is computed
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COMPLEX (DP) :: rot_ylm(2*lmaxx+1,2*lmaxx+1) ! transform real
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! spherical harmonics into complex ones
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COMPLEX (DP), ALLOCATABLE :: fcoef(:,:,:,:,:) ! function needed to
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! account for spinors.
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END MODULE spin_orb
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!
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!
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MODULE bp
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USE kinds, ONLY: DP
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!
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! ... The variables needed for the Berry phase polarization calculation
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!
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SAVE
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!
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LOGICAL :: &
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lberry =.FALSE., & ! if .TRUE. calculate polarization using Berry phase
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lelfield=.FALSE. ! if .TRUE. finite electric field using Berry phase
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INTEGER :: &
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gdir, &! G-vector for polarization calculation
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nppstr, &! number of k-points (parallel vector)
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nberrycyc !numer of cycles for cobergence in electric field without changing the selfconsistent charge
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REAL(DP) :: efield ! electric field intensity in a.u.
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COMPLEX(DP), ALLOCATABLE , TARGET :: evcel(:,:) ! wave function for calculating the electric field operator
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COMPLEX(DP), ALLOCATABLE , TARGET :: evcelm(:,:,:) ! wave function for storing projectors for electric field operator
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COMPLEX(DP), ALLOCATABLE , TARGET :: evcelp(:,:,:) ! wave function for storing projectors for electric field operator
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COMPLEX(DP), ALLOCATABLE, TARGET :: fact_hepsi(:,:)!factors for hermitean electric field operators
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COMPLEX(DP), ALLOCATABLE, TARGET :: bec_evcel(:,:)!for storing bec's factors with evcel
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INTEGER, ALLOCATABLE, TARGET :: mapgp_global(:,:)! map for G'= G+1 correspondence
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INTEGER, ALLOCATABLE, TARGET :: mapgm_global(:,:)! map for G'= G-1 correspondence
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REAL(DP), ALLOCATABLE, TARGET :: forces_bp_efield(:,:)!ionic and US contributions to the atomic forces due to el. fields
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REAL(DP) :: ion_pol(3)!the ionic polarization
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REAL(DP) :: el_pol(3)!the electronic polarization
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REAL(DP) :: fc_pol(3)!the prefactor for the electronic polarization
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LOGICAL :: l_el_pol_old!if true there is already stored a n older value for the polarization
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!neeeded for having correct polarization during MD
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REAL(DP) :: el_pol_old(3)! the old electronic polarization
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REAL(DP) :: el_pol_acc(3)! accumulator for the electronic polarization
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|
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INTEGER :: nppstr_3d(3)!number of element of strings along the reciprocal directions
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INTEGER, ALLOCATABLE :: nx_el(:,:)!index for string to k-point map, (nks*nspin,dir=3)
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LOGICAL :: l3dstring!if true strings are on the 3 three directions
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REAL(DP) :: efield_cart(3)!electric field vector in cartesian units
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REAL(DP) :: efield_cry(3)!electric field vector in crystal units
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REAL(DP) :: transform_el(3,3)!transformation matrix from cartesian coordinates to normed reciprocal space
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!
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END MODULE bp
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!
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MODULE start_k
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!
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USE kinds, ONLY: DP
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!
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SAVE
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|
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INTEGER :: nks_start=0
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! number of initial k points
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REAL(DP), ALLOCATABLE :: wk_start(:)
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! initial weight of k points
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REAL(DP), ALLOCATABLE :: xk_start(:,:)
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! initial coordinates of k points
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|
|
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END MODULE start_k
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!
|
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MODULE pwcom
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!
|
|
USE constants, ONLY : e2, rytoev, amconv, pi, tpi, fpi
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USE cell_base, ONLY : celldm, at, bg, alat, omega, tpiba, tpiba2, &
|
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ibrav, symm_type
|
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USE basis
|
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USE gvect
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USE gsmooth
|
|
USE klist
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USE lsda_mod
|
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USE ktetra
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USE vlocal
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USE wvfct
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USE ener
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USE force_mod
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USE relax
|
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USE cellmd
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USE us
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USE ldaU
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USE extfield
|
|
USE bp
|
|
USE fixed_occ
|
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USE spin_orb
|
|
USE start_k
|
|
!
|
|
END MODULE pwcom
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