modtddft.f90

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! Copyright (C) 2010 J. K. Dewhurst, S. Sharma and E. K. U. Gross.
! This file is distributed under the terms of the GNU General Public License.
! See the file COPYING for license details.
 
module modtddft
 
!-----------------------------------------!
!     TDDFT linear response variables     !
!-----------------------------------------!
! exchange-correlation kernel type
integer fxctype(3)
! parameters for long-range correction (LRC) kernel
real(8) fxclrc(2)
! number of independent spin components of the f_xc spin tensor
integer nscfxc
! magnetic linear dichroism (MLD) angle between the electric and magnetic fields
real(8) thetamld
 
!---------------------------------------------!
!     TDDFT real-time evolution variables     !
!---------------------------------------------!
! number of laser pulses defining the time-dependent A-field
integer npulse
! laser pulse parameters: vector amplitude, frequency, phase, chirp rate,
! peak time, full-width at half-maximum, spin components
real(8), allocatable :: pulse(:,:)
! number of A-field ramps
integer nramp
! ramp parameters: vector amplitude, ramp start time, linear, quadratic, cubic,
! quartic coefficients, spin components
real(8), allocatable :: ramp(:,:)
! number of A-field steps
integer nstep
! step parameters: vector amplitude, step start and stop times, spin components
real(8), allocatable :: step(:,:)
! total simulation time
real(8) tstime
! time step length
real(8) dtimes
! number of time steps
integer ntimes
! starting time step
integer itimes0
! current time step
integer itimes
! time steps
real(8), allocatable :: times(:)
! tdt0 is .true. if the time evolution starts at t=0
logical tdt0
! phase defining complex direction of time evolution
real(8) tdphi
! number of time steps after which the time-dependent eigenvectors are backed up
integer ntsbackup
! tafieldt is .true. if a time-dependent vector potential is applied
logical tafieldt
! time-dependent total A-field (external plus induced)
real(8), allocatable :: afieldt(:,:)
! tafspt is .true. if the A-field is spin- and time-dependent
logical tafspt
! spin- and time-dependent A-field
real(8), allocatable :: afspt(:,:,:)
! tbaspat is .true. if the effective magnetic field B = 1/c²((Aₛ)ᵗA)⋅σ should be
! added to the time-dependent Hamiltonian
logical tbaspat
! induced A-field and its time derivative at the current time step
real(8) afindt(3,0:1)
! induced A-field parameters
real(8) afindpm(0:2)
! if tafindt is .true. then the induced A-field is determined from Maxwell's
! equation and added to the total
logical tafindt
! electric field at current time step
real(8) efieldt(3)
! observables are written to file every ntswrite(1) time steps; this begins
! at or after time step ntswrite(2); writing occurs at the first time step
! irrespective of ntswrite
integer ntswrite(2)
! ttswrite is .true. if observables are to be written for the current time step
logical ttswrite
! static charge density
real(8), allocatable :: rhosmt(:,:,:),rhosir(:,:)
! total static charge
real(8) chgstot(3)
! muffin-tin static charge
real(8), allocatable :: chgsmt(:,:)
! gradient of the muffin-tin Coulomb potential of the nucleus and static density
complex(8), allocatable :: gvnsmt(:,:,:)
! the following variables are .true. if the corresponding quantities are to be
! written every ntswrite time steps
logical tdrho1d,tdrho2d,tdrho3d
logical tdmag1d,tdmag2d,tdmag3d
logical tdjr1d,tdjr2d,tdjr3d
logical tddos,tdlsj,tdjtk,tdxrmk
! magnitude of complex numbers added to initial eigenvectors
real(8) rndevt0
! number of time steps between force calculations
integer ntsforce
! ttsforce is .true. if forces are calculated for the current time step
logical ttsforce
! total atomic forces at each time step
real(8), allocatable :: forcet(:,:,:)
! number of time steps after which the time-dependent Kohn-Sham orbitals are
! made strictly orthogonal using a singular value decomposition
integer ntsorth
! jtconst0 is .true. if the constant part of J(t) should be set to zero when
! calculating the dielectric function; this effectively removes the Drude term
logical jtconst0
 
end module