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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 .
!
!----------------------------------------------------------------------------
!
MODULE modes
!
!! Common variables for the phonon program needed to describe the modes
!! and the small group of q.
!
USE kinds, ONLY : DP
!
SAVE
!
INTEGER :: nirr
!! number of irreducible representations contained in the dynamical matrix
INTEGER :: nmodes
!! 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), ALLOCATABLE :: u(:,:) !(3 * nat, 3 * nat)
!! the transformation modes patterns
COMPLEX (DP), ALLOCATABLE :: t(:,:,:,:) !(npertx, npertx, 48,3 * nat),
!! the mode for deltarho
COMPLEX (DP), ALLOCATABLE :: tmq(:,:,:) !(npertx, npertx, 3 * nat)
!! 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
!
!! This module 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.
!
USE kinds, ONLY : DP
!
SAVE
!
LOGICAL :: magnetic_sym
!! TRUE in the non-collinear magnetic case
!
END MODULE cryst_ph
!
MODULE dynmat
!
!! The dynamical matrix
!
USE kinds, ONLY : DP
!
SAVE
!
COMPLEX(DP), ALLOCATABLE :: dyn00(:,:) ! (3 * nat, 3 * nat)
!! the initial dynamical matrix
COMPLEX(DP), ALLOCATABLE :: dyn(:,:) ! (3 * nat, 3 * nat)
!! the dynamical matrix
COMPLEX(DP), ALLOCATABLE :: dyn_rec(:,:) ! (3 * nat, 3 * nat)
!! 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)
!! the bare part of the Hubbard dynamical matrix
COMPLEX(DP), ALLOCATABLE :: dyn_hub_scf(:,:) ! (3*nat,*3nat)
!! the scf part of the Hubbard dynamical matrix
!
END MODULE dynmat
!
!
MODULE efield_mod
!
!! The variables for the electric field perturbation.
!
USE kinds, ONLY : DP
!
SAVE
!
REAL (DP) :: epsilon (3, 3)
!! the dielectric constant
REAL (DP), ALLOCATABLE :: zstareu(:,:,:) !(3, 3, nat),
!! the effective charges Z(E,Us) (E=scf,Us=bare)
REAL (DP), ALLOCATABLE :: zstarue(:,:,:) !(3, nat, 3)
!! 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
!
!! The variables needed for non-linear core correction.
!
USE kinds, ONLY : DP
!
SAVE
!
REAL (DP), ALLOCATABLE, TARGET :: drc(:,:) ! (ngm, ntyp)
!! contain rho core (without structure fac) for all atomic types.
!
END MODULE nlcc_ph
!
!
MODULE phus
!
!! These are additional variables needed for the linear response
!! program with the US pseudopotentials.
!
USE kinds, ONLY : DP
USE becmod, ONLY : bec_type
!
SAVE
!
REAL (DP), ALLOCATABLE :: alphasum(:,:,:,:) ! (nhm*(nhm+1)/2,3,nat,nspin)
!! used to compute modes. It contains \(\sum_i \langle \psi_i| d/du
!! (|\beta_n><beta_m|) | \psi_i\rangle + (m-n)\)
! dipole moment of each Q.
! These variables contains the five integrals defined in PRB 64, 35118 (2001)
COMPLEX (DP), ALLOCATABLE :: int1(:,:,:,:,:) ! nhm, nhm, 3, nat, nspin),&
!! int1 -> \int V_eff d/du (Q) d^3r
COMPLEX (DP), ALLOCATABLE :: int2(:,:,:,:,:) ! nhm, nhm, 3,nat, nat),&
!! int2 -> \int d/du (V_loc) Q d^3r
COMPLEX (DP), ALLOCATABLE :: int4(:,:,:,:,:) ! nhm*(nhm+1)/2, 3, 3, nat, nspin),&
!! int4 -> \int V_eff d^2/dudu (Q) d^3r
COMPLEX (DP), ALLOCATABLE :: int5(:,:,:,:,:) ! nhm*(nhm+1)/2, 3, 3, nat, nat),&
!! int5 -> \int d/du (V_loc) d/du (Q) d^3r
COMPLEX (DP), ALLOCATABLE :: int1_nc(:,:,:,:,:) ! nhm, nhm, 3, nat, nspin),&
!! int1 - noncollinear
COMPLEX (DP), ALLOCATABLE :: int2_so(:,:,:,:,:,:) ! nhm, nhm, 3, nat,nat,nspin),&
!! int2 - spin-orbit
COMPLEX (DP), ALLOCATABLE :: int4_nc(:,:,:,:,:,:) ! nhm, nhm, 3, 3, nat, nspin),&
!! int4 - noncollinear
COMPLEX (DP), ALLOCATABLE :: int5_so(:,:,:,:,:,:,:) ! nhm*(nhm+1)/2, 3, 3, nat, nat, nspin),&
!! int5 - spin-orbit
!
! int3 -> \int d\du (V_Hxc) Q d^3r .... generalized to Delta V_Hxc and move to lr_us in LR_Modules
!
COMPLEX (DP), ALLOCATABLE :: becsum_nc(:,:,:,:) ! nhm*(nhm+1)/2,nat,npol,npol)
!! it contains \(\sum_i \langle\psi_i | \beta_n\rangle\langle\beta_m| \psi_i \rangle + (m-n)\)
COMPLEX (DP), ALLOCATABLE :: becsumort(:,:,:,:) ! nhm*(nhm+1)/2,nat,nspin,3*nat)
!! it contains \(\text{alphasum}+\sum_i \langle\psi_i | \beta_n\rangle\langle\beta_m| \delta \psi_i \rangle\)
COMPLEX (DP), ALLOCATABLE :: alphasum_nc(:,:,:,:,:) ! nhm*(nhm+1)/2,3,nat,npol,npol)
!
!
type(bec_type), ALLOCATABLE, TARGET :: alphap(:,:) ! nkbtot, nbnd, 3, nksq)
!! contains \( \langle d\du (\beta_n) | \psi_i \rangle\)
!
END MODULE phus
!
!
MODULE partial
!
!! The variables needed for partial computation of dynamical matrix.
!
USE kinds, ONLY : DP
!
SAVE
!
INTEGER, ALLOCATABLE :: atomo(:)
!! (nat) : list of the atoms that moves
INTEGER :: nat_todo
!! number of atoms to compute
INTEGER :: nat_todo_input
!! nat_todo given in input
LOGICAL, ALLOCATABLE :: comp_irr(:) !(3*nat)
!! TRUE if this irr.rep. has to be computed
LOGICAL, ALLOCATABLE :: done_irr(:) ! (3*nat)
!! TRUE if this irr.rep. has been done
LOGICAL :: all_comp
!! if TRUE all representation have been computed
INTERFACE
SUBROUTINE set_local_atomo(nat, nat_todo_, atomo_, nsym, irt, nat_l, atomo_l)
IMPLICIT NONE
INTEGER,INTENT(IN) :: nat, nat_todo_, nsym, atomo_(nat_todo_), irt(48,nat)
!! :nat: total number of atoms
!! :nat_todo: number of atoms effectively displaced
!! :nsym: number of symmetries in the system
!! :atomo: list of atoms to be displaced before symmetrization
!! :irt: atoms corresponding atom for each sym operation and atom
INTEGER,INTENT(OUT) :: nat_l
!! actual number of atoms to be displaced considering symmetries
INTEGER,ALLOCATABLE,INTENT(OUT) :: atomo_l(:)
!! list with the indeces of all the atoms to be displaced
END SUBROUTINE set_local_atomo
END INTERFACE
END MODULE partial
!
MODULE gamma_gamma
!
INTEGER, ALLOCATABLE :: has_equivalent(:)
!! 0 if the atom has to be calculated
INTEGER, ALLOCATABLE :: with_symmetry(:)
!! calculated by symmetry
INTEGER, ALLOCATABLE :: n_equiv_atoms(:)
!! number of equivalent atoms
INTEGER, ALLOCATABLE :: equiv_atoms(:,:)
!! which atoms are equivalent
INTEGER :: n_diff_sites
!! Number of different sites
INTEGER :: nasr
!! atom calculated with asr
LOGICAL :: asr
!! if TRUE apply the asr
!
END MODULE gamma_gamma
!
MODULE control_ph
!
!! The variables controlling the phonon run.
!
USE kinds, ONLY : DP
USE parameters, ONLY: npk
!
SAVE
!
INTEGER :: start_irr
!! initial representation
INTEGER :: last_irr
!! last representation of this run
INTEGER :: current_iq
!! current q point
INTEGER :: start_q
!! initial q in the list
INTEGER :: last_q
!! last_q in the list
!
CHARACTER(LEN=12) :: electron_phonon
CHARACTER(LEN=256) :: tmp_dir_ph, tmp_dir_phq
LOGICAL :: epsil
!! if TRUE computes dielec. const and eff. charges
LOGICAL :: done_epsil=.FALSE.
!! TRUE when diel. constant is available
LOGICAL :: trans
!! if TRUE computes phonons
LOGICAL :: zue
!! if TRUE computes eff. charges as induced polarization
LOGICAL :: done_zue=.FALSE.
!! TRUE when the eff. charges are available
LOGICAL :: zeu
!! if TRUE computes eff. charges as induced forces
LOGICAL :: done_zeu=.FALSE.
!! TRUE when the eff. charges are available
LOGICAL :: done_start_zstar=.FALSE.
!
LOGICAL :: only_wfc=.FALSE.
!! if TRUE computes only bands
LOGICAL :: only_init=.FALSE.
!! if TRUE computes only initial stuff
LOGICAL :: with_ext_images=.FALSE.
!! if TRUE use an external driver to decide what each image does.
LOGICAL :: always_run=.FALSE.
!! if TRUE the code do not stop after doing partial representations
!! always_run=.TRUE., only for testing purposes
LOGICAL :: recover
!! if TRUE the run restarts
LOGICAL :: low_directory_check=.FALSE.
!! if TRUE search on the phsave directory only the representations
!! requested in input.
LOGICAL :: ext_restart
!! if TRUE there is a restart file
LOGICAL :: ext_recover
!! if TRUE there is a recover file
LOGICAL :: lnoloc
!! if TRUE calculates the dielectric constant neglecting local field effects
LOGICAL :: search_sym=.TRUE.
!! if TRUE search the mode symmetry
LOGICAL :: search_sym_save=.TRUE.
!! save search symmetry
LOGICAL :: lnscf
!! if TRUE the run makes first a nscf calculation
LOGICAL :: ldisp
!! if TRUE the run calculates full phonon dispersion
LOGICAL :: done_bands
!! if TRUE the bands have been calculated
LOGICAL :: bands_computed=.FALSE.
!! if TRUE the bands were computed in this run
LOGICAL :: nogg
!! if TRUE gamma_gamma tricks are disabled
LOGICAL :: u_from_file=.FALSE.
!! if TRUE the u are on file
LOGICAL :: recover_read=.FALSE.
!! if TRUE the recover data have been read
LOGICAL :: ldiag=.FALSE.
!! if TRUE force the diagonalization
LOGICAL :: lqdir=.FALSE.
!! if TRUE each q writes in its directory
LOGICAL :: qplot=.FALSE.
!! if TRUE the q are read from input
LOGICAL :: xmldyn=.FALSE.
!! if TRUE the dynamical matrix is in xml form
LOGICAL :: all_done
!! if TRUE all representations have been done
!
LOGICAL :: newgrid=.FALSE.
!! if TRUE use new k-point grid nk1,nk2,nk3
INTEGER :: nk1,nk2,nk3, k1,k2,k3
!! new Monkhorst-Pack k-point grid
!
CHARACTER(LEN=256) :: dftd3_hess
! file from where the dftd3 hessian is read
!
END MODULE control_ph
!
!
MODULE freq_ph
!
!! The variables for computing frequency dependent dielectric constant.
!
USE kinds, ONLY : DP
!
SAVE
!
LOGICAL :: fpol
!! if TRUE dynamic dielectric constant is computed
LOGICAL :: done_fpol
!! if TRUE all dynamic dielectric constant is computed
!
INTEGER :: nfs
!! number 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
INTEGER :: iubar
!! unit with the part DV_bare
INTEGER :: lrbar
!! length of the DV_bare
INTEGER :: iuebar
!! unit with the part DV_bare for the electric field
INTEGER :: lrebar
!! length of the DV_bare fro the electric field
INTEGER :: iupsir
!! unit with evc in real space
INTEGER :: iudrhous, lrdrhous
INTEGER :: iudyn
!! the unit for the dynamical matrix
INTEGER :: iupdyn
!! the unit for the partial dynamical matrix
INTEGER :: iunrec
!! the unit with the recover data
INTEGER :: iudvscf
!! the unit where the delta Vscf is written
INTEGER :: iudrho
!! the unit where the delta rho is written
INTEGER :: lrdrho
!! the length of the deltarho files
INTEGER :: iucom
!! the unit of the bare commutator in US case
INTEGER :: lrcom
!! the length of the bare commutator in US case
INTEGER :: iudvkb3, lrdvkb3
INTEGER :: iuint3paw
!! the unit of the int3_paw coefficients
INTEGER :: lint3paw
!! the length of the int3_paw coefficients
INTEGER :: iundnsscf
!! the unit of dnsscf, for DFPT+U
INTEGER :: iudvpsi
!! unit of DV_SCF * psi
INTEGER :: lrdvpsi
!! length of DV_SCF * psi
INTEGER :: iugauge
!! Unit for reading and writing gauge information in ahc.f90
INTEGER :: iudumpdrho
!! Unit to print the macroscopic density at q
INTEGER :: iurhoun
!! Unit to print the epsilon at q
!
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
!! output file for the dynamical matrix
CHARACTER (LEN=256) :: fildvscf
!! output file for deltavscf
CHARACTER (LEN=256) :: fildrho
!! 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
REAL(DP), ALLOCATABLE :: wq(:)
!! for plot
REAL(DP), ALLOCATABLE :: omega_disp(:,:)
LOGICAL, ALLOCATABLE :: lgamma_iq(:)
!! if TRUE this q is gamma.
LOGICAL, ALLOCATABLE :: done_iq(:)
!! if TRUE this q point has been already calculated
LOGICAL, ALLOCATABLE :: 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
INTEGER, ALLOCATABLE :: irr_iq(:)
!! number of irreducible representation per q point
INTEGER, ALLOCATABLE :: 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
LOGICAL, ALLOCATABLE :: done_irr_iq(:,:)
!! for each q and irr: if TRUE this representation has been already
!! calculated
LOGICAL, ALLOCATABLE :: done_elph_iq(:,:)
!! for each q and irr: if TRUE the elph of this representation has
!! been already calculated
LOGICAL, ALLOCATABLE :: 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
COMPLEX(DP), ALLOCATABLE, TARGET :: dwfcatomk(:,:,:)
!! derivative of atomic wfc at k
COMPLEX(DP), ALLOCATABLE, TARGET :: sdwfcatomk(:,:)
!! S * derivative of atomic wfc at k
!
! ... atomic wfc's at k+q
COMPLEX(DP), POINTER :: wfcatomkpq(:,:)
!! atomic wfc at k+q
COMPLEX(DP), POINTER :: dwfcatomkpq(:,:,:)
!! derivative of atomic wfc at k+q
COMPLEX(DP), POINTER :: 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
COMPLEX(DP), POINTER :: dvkbkpq(:,:,:)
!! derivative of beta funtions at k+q
!
! Various arrays for the response occupation matrix
COMPLEX(DP), ALLOCATABLE :: dnsbare(:,:,:,:,:,:)
!! bare derivative of ns
COMPLEX(DP), ALLOCATABLE :: dnsbare_all_modes(:,:,:,:,:)
!! bare derivative of ns for all modes
COMPLEX(DP), ALLOCATABLE :: dnsscf_all_modes(:,:,:,:,:)
!! SCF derivative of ns for all modes
COMPLEX(DP), ALLOCATABLE :: dnsorth(:,:,:,:,:)
!! valence component of dns
COMPLEX(DP), ALLOCATABLE :: 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>
!
!
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 qpoint_aux
! USE kinds, ONLY : DP
! USE becmod, ONLY : bec_type
! SAVE
! INTEGER, ALLOCATABLE :: ikmks(:) ! index of -k for magnetic calculations
! INTEGER, ALLOCATABLE :: ikmkmqs(:) ! index of -k-q for magnetic calculations
! TYPE(bec_type), ALLOCATABLE :: becpt(:), alphapt(:,:)
!END MODULE qpoint_aux
MODULE phcom
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
! USE qpoint_aux
END MODULE phcom
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