mirror of https://gitlab.com/QEF/q-e.git
Visualization of normal modes (sort of) for xcrysden added
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2054 c92efa57-630b-4861-b058-cf58834340f0
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giannozz
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1609c6165d
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@ -19,8 +19,14 @@ end Module dynamical
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program dynmat
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!--------------------------------------------------------------------
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!
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! read a dynamical matrix at q=0 , diagonalise it, calculate IR
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! and Raman cross sections (if Z* and Raman tensor available)
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! This program
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! - reads a dynamical matrix file produced by the phonon code
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! - adds the nonanalytical part (if Z* and epsilon are read from file),
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! applies the chosen Acoustic Sum Rule (if q=0)
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! - diagonalise the dynamical matrix
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! - calculates IR and Raman cross sections (if Z* and Raman tensors
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! are read from file, respectively)
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! - writes the results to files, both for inspection and for plotting
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!
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! Input data (namelist "input")
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!
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@ -57,30 +63,33 @@ end Module dynamical
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! filout character output file containing frequencies and modes
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! (default: filout='dynmat.out')
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! filmol character as above, in a format suitable for 'molden'
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! (default: filmol='molden.out')
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! (default: filmol='dynmat.mold')
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! filxsf character as above, in axsf format suitable for xcrysden
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! (default: filmol='dynmat.axsf')
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!
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use dynamical
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!
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implicit none
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integer, parameter :: ntypx = 10
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character(len=256):: fildyn, filout, filmol
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character(len=256):: fildyn, filout, filmol, filxsf
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character(len=3) :: atm(ntypx)
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character(len=10) :: asr
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logical :: lread, gamma
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complex(kind=8), allocatable :: z(:,:)
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real(kind=8) :: amass(ntypx), amass_(ntypx), eps0(3,3), a0, omega, &
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amconv, q(3), q_(3)
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at(3,3), amconv, q(3), q_(3)
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real(kind=8), allocatable :: w2(:)
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integer, allocatable :: itau(:)
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integer :: nat, na, nt, ntyp, nu, iout, axis, nax
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namelist /input/ amass, asr, axis, fildyn, filout, filmol, q
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namelist /input/ amass, asr, axis, fildyn, filout, filmol, filxsf, q
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!
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!
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asr = 'no'
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axis = 3
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fildyn='matdyn'
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filout='dynmat.out'
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filmol='molden.out'
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filmol='dynmat.mold'
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filxsf='dynmat.axsf'
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amass(:)=0.0
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q(1)=0.0
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q(2)=0.0
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@ -99,7 +108,7 @@ end Module dynamical
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!
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ntyp = ntypx ! avoids spurious out-of-bound errors
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call readmat ( fildyn, asr, axis, nat, ntyp, atm, a0, &
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omega, amass_, eps0, q_ )
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at, omega, amass_, eps0, q_ )
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!
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gamma = abs(q_(1)**2+q_(2)**2+q_(3)**2).lt.1.0e-8
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amconv = 1.66042e-24/9.1095e-28*0.5
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@ -133,7 +142,9 @@ end Module dynamical
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call writemodes(nax,nat,q_,w2,z,iout)
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if(iout .ne. 6) close(unit=iout)
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!
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call writemolden(nax,nat,atm,a0,tau,ityp,w2,z,filmol)
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call writemolden (filmol, gamma, nat, atm, a0, tau, ityp, w2, z)
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!
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call writexsf (filxsf, gamma, nat, atm, a0, at, tau, ityp, z)
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!
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if (gamma) call RamanIR &
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(nat, omega, w2, z, zstar, eps0, dchi_dtau)
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@ -143,7 +154,7 @@ end Module dynamical
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!
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!-----------------------------------------------------------------------
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subroutine readmat ( fildyn, asr, axis, nat, ntyp, atm, &
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a0, omega, amass, eps0, q )
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a0, at, omega, amass, eps0, q )
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!-----------------------------------------------------------------------
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!
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use dynamical
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@ -154,10 +165,11 @@ end Module dynamical
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integer, intent(in) :: axis
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integer, intent(inout) :: nat, ntyp
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character(len=3), intent(out) :: atm(ntyp)
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real(kind=8), intent(out) :: amass(ntyp), a0, omega, eps0(3,3), q(3)
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real(kind=8), intent(out) :: amass(ntyp), a0, at(3,3), omega, &
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eps0(3,3), q(3)
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!
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character(len=80) :: line
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real(kind=8) :: at(3,3), celldm(6), sum, dyn0r(3,3,2)
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real(kind=8) :: celldm(6), sum, dyn0r(3,3,2)
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integer :: ibrav, nt, na, nb, naa, nbb, i, j, k
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logical :: qfinito, noraman
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!
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@ -366,20 +366,21 @@ subroutine writemodes (nax,nat,q,w2,z,iout)
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end subroutine writemodes
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!
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!-----------------------------------------------------------------------
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subroutine writemolden(nax,nat,atm,a0,tau,ityp,w2,z,flmol)
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subroutine writemolden (flmol, gamma, nat, atm, a0, tau, ityp, w2, z)
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!-----------------------------------------------------------------------
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!
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! write modes on output file in a molden-friendly way
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!
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implicit none
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! input
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integer nax, nat, ityp(nat)
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real(kind=8) a0, tau(3,nat), w2(3*nat)
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complex(kind=8) z(3*nax,3*nat)
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character(len=50) flmol
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character(len=3) atm(*)
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integer :: nat, ityp(nat)
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real(kind=8) :: a0, tau(3,nat), w2(3*nat)
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complex(kind=8) :: z(3*nat,3*nat)
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character(len=50) :: flmol
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character(len=3) :: atm(*)
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logical :: gamma
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! local
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integer nat3, na, nta, ipol, i, j, iout
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integer :: nat3, na, nta, ipol, i, j, iout
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real(kind=8) :: freq(3*nat)
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real(kind=8) :: rydcm1, znorm
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!
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@ -419,7 +420,11 @@ subroutine writemolden(nax,nat,atm,a0,tau,ityp,w2,z,flmol)
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end do
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znorm = sqrt(znorm)
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do na = 1,nat
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write (iout,'(3f10.5)') (real(z((na-1)*3+ipol,i))/znorm,ipol=1,3)
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if (gamma) then
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write (iout,'(3f10.5)') (real(z((na-1)*3+ipol,i))/znorm,ipol=1,3)
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else
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write (iout,'(3f10.5)') ( abs(z((na-1)*3+ipol,i))/znorm,ipol=1,3)
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end if
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end do
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end do
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!
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@ -430,6 +435,71 @@ subroutine writemolden(nax,nat,atm,a0,tau,ityp,w2,z,flmol)
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end subroutine writemolden
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!
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!-----------------------------------------------------------------------
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subroutine writexsf (xsffile, gamma, nat, atm, a0, at, tau, ityp, z)
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!-----------------------------------------------------------------------
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!
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! write modes on output file in a xcrysden-friendly way
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!
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implicit none
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! input
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integer :: nat, ityp(nat)
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real(kind=8) :: a0, tau(3,nat), at(3,3)
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complex(kind=8) :: z(3*nat,3*nat)
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character(len=50) :: xsffile
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character(len=3) :: atm(*)
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logical :: gamma
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! local
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integer :: nat3, na, nta, ipol, i, j, iout
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real(kind=8) :: znorm
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!
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if (xsffile == ' ') then
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return
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else
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iout=4
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open (unit=iout, file=xsffile, status='unknown', form='formatted')
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end if
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nat3=3*nat
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!
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! write atomic positions and normalised displacements
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!
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write(iout,'("ANIMSTEPS",i4)') nat3
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!
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write(iout,'("CRYSTAL")')
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!
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write(iout,'("PRIMVEC")')
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write(iout,'(2(3F15.9/),3f15.9)') at(:,:)*a0*0.529177d0
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!
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do i = 1,nat3
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write(iout,'("PRIMCOORD",i3)') i
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write(iout,'(3x,2i4)') nat, 1
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znorm = 0.0
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do j=1,nat3
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znorm=znorm+abs(z(j,i))**2
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end do
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! empirical factor: displacement vector normalised to 0.1
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znorm = sqrt(znorm)*10.
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do na = 1,nat
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if (gamma) then
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write (iout,'(a6,1x,6f10.5)') atm(ityp(na)), &
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a0*0.529177d0*tau(1,na), a0*0.529177d0*tau(2,na), &
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a0*0.529177d0*tau(3,na), &
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(real(z((na-1)*3+ipol,i))/znorm,ipol=1,3)
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else
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write (iout,'(a6,1x,6f10.5)') atm(ityp(na)), &
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a0*0.529177d0*tau(1,na), a0*0.529177d0*tau(2,na), &
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a0*0.529177d0*tau(3,na), &
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( abs(z((na-1)*3+ipol,i))/znorm,ipol=1,3)
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end if
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end do
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end do
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!
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close(unit=iout)
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!
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return
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!
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end subroutine writexsf
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!
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!-----------------------------------------------------------------------
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subroutine cdiagh2 (n,h,ldh,e,v)
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!-----------------------------------------------------------------------
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!
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