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quantum-espresso/PHonon/PH/phcom.f90

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!
! Copyright (C) 2001-2018 Quantum ESPRESSO 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 :: nirr, nmodes
! number of irreducible representations contained in the dynamical matrix
! number of modes
INTEGER, ALLOCATABLE, TARGET :: npert(:) !3 * nat )
! the number of perturbations per IR
INTEGER :: npertx
! max number of perturbations per IR
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
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 cryst_ph
!
USE kinds, ONLY : DP
!
SAVE
!
! This modeule contains the variables that describe properties of the
! crystal that are needed by the phonon program and are not in pw data
! probably these variables should be in the common of pw
! These variables are sets immediately after reading the pw variables
!
LOGICAL :: magnetic_sym ! true in the non-collinear magnetic case
END MODULE cryst_ph
!
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
!
! DFPT+U
COMPLEX(DP), ALLOCATABLE :: dyn_hub_bare(:,:) ! (3*nat,*3nat)
COMPLEX(DP), ALLOCATABLE :: dyn_hub_scf(:,:) ! (3*nat,*3nat)
! the bare part of the Hubbard dynamical matrix
! the scf part of the Hubbard dynamical matrix
!
END MODULE dynmat
!
!
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
!
END MODULE nlcc_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
! 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),&
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),&
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 .... generalized to Delta V_Hxc and move to lr_us in LR_Modules
! int4 -> \int V_eff d^2/dudu (Q) d^3r
! int5 -> \int d/du (V_loc) d/du (Q) d^3r
!
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)
!
! 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 >
!
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 :: &
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, ALLOCATABLE :: &
comp_irr(:), &! (3*nat) : .true. if this irr.rep. has to be computed
done_irr(:) ! (3*nat) : .true. if this irr.rep. has been done
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
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
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=-1000, &! code for recover
rec_code_read=-1000 ! code for recover. Not changed during the run
LOGICAL :: 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
done_start_zstar=.FALSE., &!
only_wfc=.FALSE., &! if .TRUE. computes only bands
only_init=.FALSE., &! if .TRUE. computes only initial stuff
with_ext_images=.FALSE., & ! if .TRUE. use an external driver
! to decide what each image does.
always_run=.FALSE., & ! if .TRUE. the code do not stop after
! doing partial representations
recover, &! if .TRUE. the run restarts
low_directory_check=.FALSE., & ! if .TRUE. search on the phsave
! directory only the representations requested
! in input.
ext_restart, &! if .TRUE. there is a restart file
ext_recover, &! if .TRUE. there is a recover file
lnoloc, &! if .TRUE. calculates the dielectric constant
! neglecting local field effects
search_sym=.TRUE., &! if .TRUE. search the mode symmetry
search_sym_save=.TRUE., &! save search 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
qplot=.FALSE., & ! if true the q are read from input
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
done_fpol ! if .TRUE. all dynamic dielectric constant is computed
!
INTEGER :: nfs ! # of frequencies
!
INTEGER :: current_iu ! the current frequency
!
REAL (KIND=DP), ALLOCATABLE :: fiu(:) ! values of frequency
!
REAL (KIND=DP), ALLOCATABLE :: polar(:,:,:) ! values of frequency
LOGICAL, ALLOCATABLE :: comp_iu(:) ! values of frequency to calculate in this ru
!
LOGICAL, ALLOCATABLE :: done_iu(:) ! values of frequency already calculated
!
END MODULE freq_ph
!
!
MODULE units_ph
!
! ... the units of the files and the record lengths
!
SAVE
!
INTEGER :: &
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 length of the int3_paw coefficients
iundnsscf ! the unit of dnsscf, for DFPT+U
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 :: 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
wq(:) ! for plot
REAL(DP), ALLOCATABLE :: omega_disp(:,:)
LOGICAL, ALLOCATABLE :: &
lgamma_iq(:), &! if .true. this q is gamma.
done_iq(:), &! if .true. this q point has been already calculated
comp_iq(:) ! if .true. this q point has to be calculated
!
END MODULE disp
MODULE grid_irr_iq
INTEGER, ALLOCATABLE :: &
npert_irr_iq(:,:),&! for each q and irr: the number of perturbations
irr_iq(:), &! number of irreducible representation per q point
nsymq_iq(:) ! dimension of the small group of q for each q
LOGICAL, ALLOCATABLE :: &
comp_irr_iq(:,:), & ! for each q and irr: if .TRUE. this
! representation has to be calculated
done_irr_iq(:,:), & ! for each q and irr: if .TRUE. this
! representation has been already calculated
done_elph_iq(:,:), & ! for each q and irr: if .TRUE. the elph of this
! representation has been already calculated
done_bands(:) ! nqs, if .TRUE. the bands of this q have been
! calculated
END MODULE grid_irr_iq
MODULE ldaU_ph
!
USE kinds, ONLY : DP
USE parameters, ONLY : ntypx
!
SAVE
!
! atomic wfc's at k
COMPLEX(DP), ALLOCATABLE, TARGET :: wfcatomk(:,:), & ! atomic wfc at k
swfcatomk(:,:), & ! S * atomic wfc at k
dwfcatomk(:,:,:), & ! derivative of atomic wfc at k
sdwfcatomk(:,:) ! S * derivative of atomic wfc at k
! atomic wfc's at k+q
COMPLEX(DP), POINTER :: wfcatomkpq(:,:), & ! atomic wfc at k+q
swfcatomkpq(:,:), & ! S * atomic wfc at k+q
dwfcatomkpq(:,:,:), & ! derivative of atomic wfc at k+q
sdwfcatomkpq(:,:) ! S * derivative of atomic wfc at k+q
!
COMPLEX(DP), ALLOCATABLE, TARGET :: dvkb(:,:,:) ! derivative of beta funtions at k
COMPLEX(DP), POINTER :: vkbkpq(:,:), & ! beta funtions at k+q
dvkbkpq(:,:,:) ! derivative of beta funtions at k+q
!
! Various arrays for the response occupation matrix
COMPLEX(DP), ALLOCATABLE :: dnsbare(:,:,:,:,:,:), & ! bare derivative of ns
dnsbare_all_modes(:,:,:,:,:), & ! bare derivative of ns for all modes
dnsscf(:,:,:,:,:), & ! SCF derivative of ns
dnsscf_all_modes(:,:,:,:,:), & ! SCF derivative of ns for all modes
dnsorth(:,:,:,:,:), & ! valence component of dns
dnsorth_cart(:,:,:,:,:,:) ! same as above, but in cart. coordinates
!
COMPLEX (DP), ALLOCATABLE :: proj1(:,:), &
proj2(:,:), &
projpb(:,:), &
projpdb(:,:,:)
! Arrays to store scalar products between vectors
! projpb = <psi|beta>
! projpdb = <psi|dbeta>
!
!
REAL(DP) :: effU(ntypx)
! effective Hubbard parameter: effU = Hubbard_U - Hubbard_J0
LOGICAL :: read_dns_bare
! if .true. read the first bare derivative of ns from file
CHARACTER(LEN=4) :: d2ns_type
! type of approximation to compute the second bare derivative
! of atomic occupation matrix ns
!
END MODULE ldaU_ph
MODULE phcom
USE modes
USE dynmat
USE eqv
USE efield_mod
USE nlcc_ph
USE phus
USE partial
USE control_ph
USE freq_ph
USE units_ph
USE output
USE gamma_gamma
USE disp
USE grid_irr_iq
USE ldaU_ph
END MODULE phcom
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