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quantum-espresso/PHonon/PH/phcom.f90

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!
! Copyright (C) 2001-2011 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!----------------------------------------------------------------------------
!
! ... Common variables for the phonon program
!
MODULE modes
USE kinds, ONLY : DP
!
! ... The variables needed to describe the modes and the small group of q
!
SAVE
!
INTEGER :: irgq(48), nsymq, irotmq, nirr, nmodes
! selects the operations of the small group
! the number of symmetry of the small group
! selects the symmetry sending q <-> -q+G
! number of irreducible representations contained in the dynamical matrix
! number of modes
! number of crystal sym.ops. for q=0
INTEGER, ALLOCATABLE, TARGET :: npert(:) !3 * nat )
! the number of perturbations per IR
INTEGER :: npertx
! max number of perturbations per IR
REAL (DP), ALLOCATABLE :: rtau(:,:,:) !3, 48, nat)
! coordinates of direct translations
REAL (DP) :: gi(3,48), gimq(3)
! the possible G associated to each symmetry
! the G associated to the symmetry q<->-q+G
COMPLEX (DP), POINTER :: &
u(:,:), &! 3 * nat, 3 * nat),
t(:,:,:,:), &! npertx, npertx, 48,3 * nat),
tmq(:,:,:) ! npertx, npertx, 3 * nat)
! the transformation modes patterns
! the mode for deltarho
! the symmetry in the base of the pattern
! the symmetry q<->-q in the base of the pa
LOGICAL :: &
minus_q, & ! if .TRUE. there is the symmetry sending q<->-q
invsymq ! if .TRUE. the small group of q has inversion
CHARACTER(15), ALLOCATABLE :: name_rap_mode(:) ! symmetry type of each mode
INTEGER, ALLOCATABLE :: num_rap_mode(:) ! number of the representation for
! each mode
!
END MODULE modes
!
!
MODULE dynmat
USE kinds, ONLY : DP
!
! ... The dynamical matrix
!
SAVE
!
COMPLEX (DP), ALLOCATABLE :: &
dyn00(:,:), &! 3 * nat, 3 * nat),
dyn(:,:), &! 3 * nat, 3 * nat)
dyn_rec(:,:) ! 3 * nat, 3 * nat)
! the initial dynamical matrix
! the dynamical matrix
! the contribution of each representation to the dynamical matrix
REAL (DP), ALLOCATABLE :: &
w2(:) ! 3 * nat)
! omega^2
!
END MODULE dynmat
!
!
MODULE qpoint
USE kinds, ONLY : DP
USE parameters, ONLY : npk
!
! ... The q point
!
SAVE
!
INTEGER, POINTER :: igkq(:) ! npwx)
! correspondence k+q+G <-> G
INTEGER :: nksq, npwq
! the real number of k points
! the number of plane waves for q
INTEGER, ALLOCATABLE :: ikks(:), ikqs(:)
! the index of k point in the list of k
! the index of k+q point in the list of k
REAL (DP) :: xq(3)
! the coordinates of the q point
COMPLEX (DP), ALLOCATABLE :: eigqts(:) ! nat)
! the phases associated to the q
!
END MODULE qpoint
!
!
MODULE eqv
USE kinds, ONLY : DP
!
! ... The wavefunctions at point k+q
!
SAVE
!
COMPLEX (DP), POINTER :: evq(:,:)
!
! ... The variable describing the linear response problem
!
COMPLEX (DP), ALLOCATABLE :: dvpsi(:,:), dpsi(:,:), drhoscfs (:,:,:)
! the product of dV psi
! the change of the wavefunctions
REAL (DP), ALLOCATABLE :: dmuxc(:,:,:) ! nrxx, nspin, nspin),
REAL (DP), ALLOCATABLE, TARGET :: vlocq(:,:) ! ngm, ntyp)
! the derivative of the xc potential
! the local potential at q+G
REAL (DP), ALLOCATABLE :: eprec(:,:) ! needed for preconditioning
!
END MODULE eqv
!
!
MODULE efield_mod
USE kinds, ONLY : DP
!
! ... the variables for the electric field perturbation
!
SAVE
!
REAL (DP) :: epsilon (3, 3)
REAL (DP), ALLOCATABLE :: &
zstareu(:,:,:), &! 3, 3, nat),
zstarue(:,:,:) ! 3, nat, 3)
! the dielectric constant
! the effective charges Z(E,Us) (E=scf,Us=bare)
! the effective charges Z(Us,E) (Us=scf,E=bare)
COMPLEX (DP), ALLOCATABLE :: &
zstareu0(:,:), &! 3, 3 * nat),
zstarue0(:,:), &! 3 * nat, 3)
zstarue0_rec(:,:) ! 3 * nat, 3)
! the effective charges
!
END MODULE efield_mod
!
!
MODULE nlcc_ph
USE kinds, ONLY : DP
!
! ... The variables needed for non-linear core correction
!
SAVE
!
COMPLEX (DP), ALLOCATABLE, TARGET :: drc(:,:) ! ngm, ntyp)
! contain the rhoc (without structure fac) for all atomic types
LOGICAL :: nlcc_any
! .T. if any atom-type has nlcc
!
END MODULE nlcc_ph
!
!
MODULE gc_ph
USE kinds, ONLY : DP
!
! ... The variables needed for gradient corrected calculations
!
SAVE
!
REAL (DP), ALLOCATABLE :: &
grho(:,:,:), &! 3, nrxx, nspin),
gmag(:,:,:), &! 3, nrxx, nspin),
vsgga(:), &! nrxx
segni(:), &! nrxx
dvxc_rr(:,:,:), &! nrxx, nspin, nspin), &
dvxc_sr(:,:,:), &! nrxx, nspin, nspin),
dvxc_ss(:,:,:), &! nrxx, nspin, nspin), &
dvxc_s(:,:,:) ! nrxx, nspin, nspin)
!
! in the noncollinear case gmag contains the gradient of the magnetization
! grho the gradient of rho+ and of rho-, the eigenvalues of the spin density
! vsgga= 0.5* (V_up-V_down) to be used in the calculation of the change
! of the exchange and correlation magnetic field.
! gradient of the unpert. density
!
! derivatives of the E_xc functiona
! r=rho and s=|grad(rho)|
!
END MODULE gc_ph
!
!
MODULE phus
USE kinds, ONLY : DP
USE becmod, ONLY : bec_type
!
! ... These are additional variables needed for the linear response
! ... program with the US pseudopotentials
!
SAVE
!
REAL (DP), ALLOCATABLE :: &
alphasum(:,:,:,:), &! nhm*(nhm+1)/2,3,nat,nspin)
! used to compute modes
dpqq(:,:,:,:) ! (nhm, nhm, 3, ntyp)
! alphasum contains \sum_i <psi_i| d/du (|\beta_n><beta_m|) | psi_i> + (m-n)
! dipole moment of each Q
COMPLEX (DP), ALLOCATABLE :: &
int1(:,:,:,:,:), &! nhm, nhm, 3, nat, nspin),&
int2(:,:,:,:,:), &! nhm, nhm, 3,nat, nat),&
int3(:,:,:,:,:), &! nhm, nhm, npert, nat, nspin),&
int3_paw(:,:,:,:,:), &! nhm, nhm, npert, nat, nspin),&
int4(:,:,:,:,:), &! nhm*(nhm+1)/2, 3, 3, nat, nspin),&
int5(:,:,:,:,:), &! nhm*(nhm+1)/2, 3, 3, nat, nat),&
int1_nc(:,:,:,:,:), &! nhm, nhm, 3, nat, nspin),&
int2_so(:,:,:,:,:,:), &! nhm, nhm, 3, nat,nat,nspin),&
int3_nc(:,:,:,:,:), &! nhm, nhm, npert, nat, nspin),&
int4_nc(:,:,:,:,:,:), &! nhm, nhm, 3, 3, nat, nspin),&
int5_so(:,:,:,:,:,:,:), &! nhm*(nhm+1)/2, 3, 3, nat, nat, nspin),&
!
! These variables contains the five integrals defined in PRB 64, 35118 (2001)
! int1 -> \int V_eff d/du (Q) d^3r
! int2 -> \int d/du (V_loc) Q d^3r
! int3 -> \int d\du (V_Hxc) Q d^3r
! int4 -> \int V_eff d^2/dudu (Q) d^3r
! int5 -> \int d/du (V_loc) d/du (Q) d^3r
!
! int3_paw contains d/du (D^1-\tilde D^1)
!
!
becsum_nc(:,:,:,:), &! nhm*(nhm+1)/2,nat,npol,npol)
becsumort(:,:,:,:), &! nhm*(nhm+1)/2,nat,nspin,3*nat)
alphasum_nc(:,:,:,:,:), &! nhm*(nhm+1)/2,3,nat,npol,npol)
dpqq_so(:,:,:,:,:) ! nhm, nhm, nspin, 3, ntyp
!
! becsum contains \sum_i <\psi_i | \beta_n><\beta_m| \psi_i > + (m-n)
! besumort contains alphasum+\sum_i <\psi_i | \beta_n><\beta_m| \delta \psi_i >
! dpqq_so dipole moment of each Q multiplied by the fcoef factors
!
type (bec_type), ALLOCATABLE, TARGET :: &
becp1(:) ! (nksq); (nkbtot, nbnd)
!
! becp1 contains < beta_n | \psi_i >
!
type (bec_type), ALLOCATABLE, TARGET :: &
alphap(:,:) ! nkbtot, nbnd, 3, nksq)
!
! alphap contains < d\du (\beta_n) | psi_i>
!
END MODULE phus
!
!
MODULE partial
USE kinds, ONLY : DP
!
! ... the variables needed for partial computation of dynamical matrix
!
SAVE
!
INTEGER, ALLOCATABLE :: &
comp_irr(:), &! (3*nat) : 1 if this irr.rep. has to be computed
done_irr(:), &! (3*nat) : 1 if this irr.rep. has been done
atomo(:) ! (nat) : list of the atoms that moves
INTEGER :: nat_todo, & ! number of atoms to compute
nat_todo_input ! nat_todo given in input
LOGICAL :: all_comp ! if .TRUE. all representation have been computed
!
END MODULE partial
!
MODULE gamma_gamma
INTEGER, ALLOCATABLE :: &
has_equivalent(:), & ! 0 if the atom has to be calculated
with_symmetry(:), & ! calculated by symmetry
n_equiv_atoms(:), & ! number of equivalent atoms
equiv_atoms(:,:) ! which atoms are equivalent
INTEGER :: n_diff_sites, & ! Number of different sites
nasr ! atom calculated with asr
!
LOGICAL :: asr ! if true apply the asr
END MODULE gamma_gamma
!
MODULE control_ph
USE kinds, ONLY : DP
USE parameters, ONLY: npk
!
! ... the variable controlling the phonon run
!
SAVE
!
INTEGER, PARAMETER :: maxter = 100 ! maximum number of iterations
INTEGER :: niter_ph, & ! maximum number of iterations (read from input)
nmix_ph, & ! mixing type
nbnd_occ(npk), & ! occupated bands in metals
start_irr, & ! initial representation
last_irr, & ! last representation of this run
current_iq, & ! current q point
start_q, last_q ! initial q in the list, last_q in the list
REAL(DP) :: tr2_ph ! threshold for phonon calculation
REAL(DP) :: alpha_mix(maxter), & ! the mixing parameter
time_now, & ! CPU time up to now
alpha_pv ! the alpha value for shifting the bands
CHARACTER(LEN=10) :: where_rec='no_recover'! where the ph run recovered
CHARACTER(LEN=12) :: electron_phonon
CHARACTER(LEN=256) :: flmixdpot, tmp_dir_ph, tmp_dir_phq
INTEGER :: rec_code, &! code for recover
rec_code_read=-1000 ! code for recover. Not changed during the run
LOGICAL :: lgamma, &! if .TRUE. this is a q=0 computation
lgamma_gamma,&! if .TRUE. this is a q=0 computation with k=0 only
convt, &! if .TRUE. the phonon has converged
epsil, &! if .TRUE. computes dielec. const and eff. charges
done_epsil=.FALSE., &! .TRUE. when diel. constant is available
trans, &! if .TRUE. computes phonons
zue, &! if .TRUE. computes eff. charges as induced polarization
done_zue=.FALSE., &! .TRUE. when the eff. charges are available
zeu, &! if .TRUE. computes eff. charges as induced forces
done_zeu=.FALSE., &! .TRUE. when the eff. charges are available
recover, &! if .TRUE. the run restarts
ext_restart, &! if .TRUE. there is a restart file
ext_recover, &! if .TRUE. there is a recover file
lrpa, &! if .TRUE. calculates the RPA dielectric constant
lnoloc, &! if .TRUE. calculates the dielectric constant
! neglecting local field effects
search_sym=.TRUE., &! if .TRUE. search the mode symmetry
lnscf, &! if .TRUE. the run makes first a nscf calculation
ldisp, &! if .TRUE. the run calculates full phonon dispersion
reduce_io, &! if .TRUE. reduces needed I/O
done_bands, &! if .TRUE. the bands have been calculated
bands_computed=.FALSE., & ! if .TRUE. the bands were computed
! in this run
nogg, &! if .TRUE. gamma_gamma tricks are disabled
u_from_file=.FALSE., & ! if true the u are on file
recover_read=.FALSE., & ! if true the recover data have been read
ldiag=.FALSE., & ! if true force the diagonalization
lqdir=.FALSE., & ! if true each q writes in its directory
xmldyn=.FALSE., & ! if true the dynamical matrix is in xml form
all_done, & ! if .TRUE. all representations have been done
newgrid=.FALSE. ! if .TRUE. use new k-point grid nk1,nk2,nk3
!
END MODULE control_ph
!
!
MODULE freq_ph
!
USE kinds, ONLY : DP
!
SAVE
!
! ... the variables for computing frequency dependent dielectric constant
!
LOGICAL :: fpol ! if .TRUE. dynamic dielectric constant is computed
!
INTEGER, PARAMETER :: nfsmax=50 ! # of maximum frequencies
INTEGER :: nfs ! # of frequencies
!
REAL (KIND=DP) :: fiu(nfsmax) ! values of frequency
!
END MODULE freq_ph
!
!
MODULE units_ph
!
! ... the units of the files and the record lengths
!
SAVE
!
INTEGER :: &
iuwfc, & ! iunit with the wavefunctions
lrwfc, & ! the length of wavefunction record
iuvkb, & ! unit with vkb
iubar, & ! unit with the part DV_{bare}
lrbar, & ! length of the DV_{bare}
iuebar, & ! unit with the part DV_{bare} for the electric field
lrebar, & ! length of the DV_{bare} fro the electric field
iudwf, & ! unit with D psi
iupsir, & ! unit with evc in real space
lrdwf, & ! length of D psi record
iudrhous, lrdrhous, &
iudyn, & ! the unit for the dynamical matrix
iupdyn, & ! the unit for the partial dynamical matrix
iunrec, & ! the unit with the recover data
iudvscf, & ! the unit where the delta Vscf is written
iudrho, & ! the unit where the delta rho is written
lrdrho, & ! the length of the deltarho files
iucom, & ! the unit of the bare commutator in US case
lrcom, & ! the length of the bare commutator in US case
iudvkb3, lrdvkb3, &
iuint3paw, & ! the unit of the int3_paw coefficients
lint3paw ! the lenght of the int3_paw coefficients
! the unit with the products
! the length of the products
logical, ALLOCATABLE :: this_dvkb3_is_on_file(:), &
this_pcxpsi_is_on_file(:,:)
!
END MODULE units_ph
!
!
MODULE output
!
! ... the name of the files
!
SAVE
!
CHARACTER (LEN=256) :: fildyn, fildvscf, fildrho
! output file for the dynamical matrix
! output file for deltavscf
! output file for deltarho
!
END MODULE output
!
!
MODULE disp
!
USE kinds, ONLY: DP
!
SAVE
!
INTEGER, PARAMETER :: nqmax = 1000
!
INTEGER :: nq1, nq2, nq3 ! number of q-points in each direction
INTEGER :: nqs ! number of q points to be calculated
REAL(DP), ALLOCATABLE :: x_q(:,:) ! coordinates of the q points
INTEGER, ALLOCATABLE :: &
done_iq(:), &! if 1 this q point has been already calculated
comp_iq(:), &! if 1 this q point has to be calculated
rep_iq(:), &! number of irreducible representation per q point
done_rep_iq(:,:),&! which representation have been already done in each q
nsymq_iq(:), &! dimension of the small group of q
comp_irr_iq(:,:),&! for each q, comp_irr. Used for image parallelization
npert_iq(:,:) ! for each q, the number of perturbation of each irr
!
END MODULE disp
!
!
MODULE phcom
USE modes
USE dynmat
USE qpoint
USE eqv
USE efield_mod
USE nlcc_ph
USE gc_ph
USE phus
USE partial
USE control_ph
USE freq_ph
USE units_ph
USE output
USE gamma_gamma
USE disp
END MODULE phcom
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