mirror of https://gitlab.com/QEF/q-e.git
487 lines
15 KiB
Fortran
487 lines
15 KiB
Fortran
!
|
|
! Copyright (C) 2001-2012 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 rigid
|
|
PUBLIC :: rgd_blk, dyndiag, nonanal, nonanal_ifc, cdiagh2
|
|
PRIVATE
|
|
CONTAINS
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
subroutine rgd_blk (nr1,nr2,nr3,nat,dyn,q,tau,epsil,zeu,bg,omega,alat,loto_2d,sign)
|
|
!-----------------------------------------------------------------------
|
|
! compute the rigid-ion (long-range) term for q
|
|
! The long-range term used here, to be added to or subtracted from the
|
|
! dynamical matrices, is exactly the same of the formula introduced in:
|
|
! X. Gonze et al, PRB 50. 13035 (1994) . Only the G-space term is
|
|
! implemented: the Ewald parameter alpha must be large enough to
|
|
! have negligible r-space contribution
|
|
!
|
|
use kinds, only: dp
|
|
use constants, only: pi,tpi, fpi, e2
|
|
implicit none
|
|
integer :: nr1, nr2, nr3 ! FFT grid
|
|
integer :: nat ! number of atoms
|
|
complex(DP) :: dyn(3,3,nat,nat) ! dynamical matrix
|
|
real(DP) &
|
|
q(3), &! q-vector
|
|
tau(3,nat), &! atomic positions
|
|
epsil(3,3), &! dielectric constant tensor
|
|
zeu(3,3,nat), &! effective charges tensor
|
|
at(3,3), &! direct lattice basis vectors
|
|
bg(3,3), &! reciprocal lattice basis vectors
|
|
omega, &! unit cell volume
|
|
alat, &! cell dimension units
|
|
sign ! sign=+/-1.0 ==> add/subtract rigid-ion term
|
|
logical :: loto_2d ! 2D LOTO correction
|
|
!
|
|
! local variables
|
|
!
|
|
real(DP):: geg, gp2, r ! <q+G| epsil | q+G>, For 2d loto: gp2, r
|
|
integer :: na,nb, i,j, m1, m2, m3
|
|
integer :: nr1x, nr2x, nr3x
|
|
real(DP) :: alph, fac,g1,g2,g3, facgd, arg, gmax
|
|
real(DP) :: zag(3),zbg(3),zcg(3), fnat(3), reff(2,2)
|
|
complex(dp) :: facg
|
|
!
|
|
! alph is the Ewald parameter, geg is an estimate of G^2
|
|
! such that the G-space sum is convergent for that alph
|
|
! very rough estimate: geg/4/alph > gmax = 14
|
|
! (exp (-14) = 10^-6)
|
|
!
|
|
gmax= 14.d0
|
|
alph= 1.0d0
|
|
geg = gmax*alph*4.0d0
|
|
|
|
! Estimate of nr1x,nr2x,nr3x generating all vectors up to G^2 < geg
|
|
! Only for dimensions where periodicity is present, e.g. if nr1=1
|
|
! and nr2=1, then the G-vectors run along nr3 only.
|
|
! (useful if system is in vacuum, e.g. 1D or 2D)
|
|
!
|
|
if (nr1 == 1) then
|
|
nr1x=0
|
|
else
|
|
nr1x = int ( sqrt (geg) / &
|
|
sqrt (bg (1, 1) **2 + bg (2, 1) **2 + bg (3, 1) **2) ) + 1
|
|
endif
|
|
if (nr2 == 1) then
|
|
nr2x=0
|
|
else
|
|
nr2x = int ( sqrt (geg) / &
|
|
sqrt (bg (1, 2) **2 + bg (2, 2) **2 + bg (3, 2) **2) ) + 1
|
|
endif
|
|
if (nr3 == 1) then
|
|
nr3x=0
|
|
else
|
|
nr3x = int ( sqrt (geg) / &
|
|
sqrt (bg (1, 3) **2 + bg (2, 3) **2 + bg (3, 3) **2) ) + 1
|
|
endif
|
|
!
|
|
if (abs(sign) /= 1.0_DP) &
|
|
call errore ('rgd_blk',' wrong value for sign ',1)
|
|
!
|
|
IF (loto_2d) THEN
|
|
fac = sign*e2*fpi/omega*0.5d0*alat/bg(3,3)
|
|
reff=0.0d0
|
|
DO i=1,2
|
|
DO j=1,2
|
|
reff(i,j)=epsil(i,j)*0.5d0*tpi/bg(3,3) ! (eps)*c/2 in 2pi/a units
|
|
ENDDO
|
|
ENDDO
|
|
DO i=1,2
|
|
reff(i,i)=reff(i,i)-0.5d0*tpi/bg(3,3) ! (-1)*c/2 in 2pi/a units
|
|
ENDDO
|
|
ELSE
|
|
fac = sign*e2*fpi/omega
|
|
ENDIF
|
|
do m1 = -nr1x,nr1x
|
|
do m2 = -nr2x,nr2x
|
|
do m3 = -nr3x,nr3x
|
|
!
|
|
g1 = m1*bg(1,1) + m2*bg(1,2) + m3*bg(1,3)
|
|
g2 = m1*bg(2,1) + m2*bg(2,2) + m3*bg(2,3)
|
|
g3 = m1*bg(3,1) + m2*bg(3,2) + m3*bg(3,3)
|
|
!
|
|
IF (loto_2d) THEN
|
|
geg = g1**2 + g2**2 + g3**2
|
|
r=0.0d0
|
|
gp2=g1**2+g2**2
|
|
IF (gp2>1.0d-8) THEN
|
|
r=g1*reff(1,1)*g1+g1*reff(1,2)*g2+g2*reff(2,1)*g1+g2*reff(2,2)*g2
|
|
r=r/gp2
|
|
ENDIF
|
|
ELSE
|
|
geg = (g1*(epsil(1,1)*g1+epsil(1,2)*g2+epsil(1,3)*g3)+ &
|
|
g2*(epsil(2,1)*g1+epsil(2,2)*g2+epsil(2,3)*g3)+ &
|
|
g3*(epsil(3,1)*g1+epsil(3,2)*g2+epsil(3,3)*g3))
|
|
ENDIF
|
|
!
|
|
if (geg > 0.0_DP .and. geg/alph/4.0_DP < gmax ) then
|
|
!
|
|
IF (loto_2d) THEN
|
|
facgd = fac*exp(-geg/alph/4.0d0)/SQRT(geg)/(1.0+r*SQRT(geg))
|
|
ELSE
|
|
facgd = fac*exp(-geg/alph/4.0d0)/geg
|
|
ENDIF
|
|
!
|
|
do na = 1,nat
|
|
zag(:)=g1*zeu(1,:,na)+g2*zeu(2,:,na)+g3*zeu(3,:,na)
|
|
fnat(:) = 0.d0
|
|
do nb = 1,nat
|
|
arg = 2.d0*pi* (g1 * (tau(1,na)-tau(1,nb))+ &
|
|
g2 * (tau(2,na)-tau(2,nb))+ &
|
|
g3 * (tau(3,na)-tau(3,nb)))
|
|
zcg(:) = g1*zeu(1,:,nb) + g2*zeu(2,:,nb) + g3*zeu(3,:,nb)
|
|
fnat(:) = fnat(:) + zcg(:)*cos(arg)
|
|
end do
|
|
do j=1,3
|
|
do i=1,3
|
|
dyn(i,j,na,na) = dyn(i,j,na,na) - facgd * &
|
|
zag(i) * fnat(j)
|
|
end do
|
|
end do
|
|
end do
|
|
end if
|
|
!
|
|
g1 = g1 + q(1)
|
|
g2 = g2 + q(2)
|
|
g3 = g3 + q(3)
|
|
!
|
|
IF (loto_2d) THEN
|
|
geg = g1**2+g2**2+g3**2
|
|
r=0.0d0
|
|
gp2=g1**2+g2**2
|
|
IF (gp2>1.0d-8) THEN
|
|
r=g1*reff(1,1)*g1+g1*reff(1,2)*g2+g2*reff(2,1)*g1+g2*reff(2,2)*g2
|
|
r=r/gp2
|
|
ENDIF
|
|
ELSE
|
|
geg = (g1*(epsil(1,1)*g1+epsil(1,2)*g2+epsil(1,3)*g3)+ &
|
|
g2*(epsil(2,1)*g1+epsil(2,2)*g2+epsil(2,3)*g3)+ &
|
|
g3*(epsil(3,1)*g1+epsil(3,2)*g2+epsil(3,3)*g3))
|
|
ENDIF
|
|
!
|
|
if (geg > 0.0_DP .and. geg/alph/4.0_DP < gmax ) then
|
|
!
|
|
IF (loto_2d) THEN
|
|
facgd = fac*exp(-geg/alph/4.0d0)/SQRT(geg)/(1.0+r*SQRT(geg))
|
|
ELSE
|
|
facgd = fac*exp(-geg/alph/4.0d0)/geg
|
|
ENDIF
|
|
!
|
|
do nb = 1,nat
|
|
zbg(:)=g1*zeu(1,:,nb)+g2*zeu(2,:,nb)+g3*zeu(3,:,nb)
|
|
do na = 1,nat
|
|
zag(:)=g1*zeu(1,:,na)+g2*zeu(2,:,na)+g3*zeu(3,:,na)
|
|
arg = 2.d0*pi* (g1 * (tau(1,na)-tau(1,nb))+ &
|
|
g2 * (tau(2,na)-tau(2,nb))+ &
|
|
g3 * (tau(3,na)-tau(3,nb)))
|
|
!
|
|
facg = facgd * CMPLX(cos(arg),sin(arg),kind=DP)
|
|
do j=1,3
|
|
do i=1,3
|
|
dyn(i,j,na,nb) = dyn(i,j,na,nb) + facg * &
|
|
zag(i) * zbg(j)
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
end if
|
|
end do
|
|
end do
|
|
end do
|
|
!
|
|
return
|
|
!
|
|
end subroutine rgd_blk
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
subroutine nonanal(nat, nat_blk, itau_blk, epsil, q, zeu, omega, dyn )
|
|
!-----------------------------------------------------------------------
|
|
! add the nonanalytical term with macroscopic electric fields
|
|
!
|
|
use kinds, only: dp
|
|
use constants, only: pi, fpi, e2
|
|
implicit none
|
|
integer, intent(in) :: nat, nat_blk, itau_blk(nat)
|
|
! nat: number of atoms in the cell (in the supercell in the case
|
|
! of a dyn.mat. constructed in the mass approximation)
|
|
! nat_blk: number of atoms in the original cell (the same as nat if
|
|
! we are not using the mass approximation to build a supercell)
|
|
! itau_blk(na): atom in the original cell corresponding to
|
|
! atom na in the supercell
|
|
!
|
|
complex(DP), intent(inout) :: dyn(3,3,nat,nat) ! dynamical matrix
|
|
real(DP), intent(in) :: q(3), &! polarization vector
|
|
& epsil(3,3), &! dielectric constant tensor
|
|
& zeu(3,3,nat_blk), &! effective charges tensor
|
|
& omega ! unit cell volume
|
|
!
|
|
! local variables
|
|
!
|
|
real(DP) zag(3),zbg(3), &! eff. charges times g-vector
|
|
& qeq ! <q| epsil | q>
|
|
integer na,nb, &! counters on atoms
|
|
& na_blk,nb_blk, &! as above for the original cell
|
|
& i,j ! counters on cartesian coordinates
|
|
!
|
|
qeq = (q(1)*(epsil(1,1)*q(1)+epsil(1,2)*q(2)+epsil(1,3)*q(3))+ &
|
|
q(2)*(epsil(2,1)*q(1)+epsil(2,2)*q(2)+epsil(2,3)*q(3))+ &
|
|
q(3)*(epsil(3,1)*q(1)+epsil(3,2)*q(2)+epsil(3,3)*q(3)))
|
|
!
|
|
!print*, q(1), q(2), q(3)
|
|
if (qeq < 1.d-8) then
|
|
write(6,'(5x,"A direction for q was not specified:", &
|
|
& "TO-LO splitting will be absent")')
|
|
return
|
|
end if
|
|
!
|
|
do na = 1,nat
|
|
na_blk = itau_blk(na)
|
|
do nb = 1,nat
|
|
nb_blk = itau_blk(nb)
|
|
!
|
|
do i=1,3
|
|
!
|
|
zag(i) = q(1)*zeu(1,i,na_blk) + q(2)*zeu(2,i,na_blk) + &
|
|
q(3)*zeu(3,i,na_blk)
|
|
zbg(i) = q(1)*zeu(1,i,nb_blk) + q(2)*zeu(2,i,nb_blk) + &
|
|
q(3)*zeu(3,i,nb_blk)
|
|
end do
|
|
!
|
|
do i = 1,3
|
|
do j = 1,3
|
|
dyn(i,j,na,nb) = dyn(i,j,na,nb)+ fpi*e2*zag(i)*zbg(j)/qeq/omega
|
|
! print*, zag(i),zbg(j),qeq, fpi*e2*zag(i)*zbg(j)/qeq/omega
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
!
|
|
return
|
|
end subroutine nonanal
|
|
|
|
!-----------------------------------------------------------------------
|
|
subroutine nonanal_ifc(nat, nat_blk, itau_blk, epsil, q, zeu, omega, dyn, nr1,nr2,nr3,f_of_q )
|
|
!-----------------------------------------------------------------------
|
|
! add the nonanalytical term with macroscopic electric fields
|
|
!
|
|
use kinds, only: dp
|
|
use constants, only: pi, fpi, e2
|
|
implicit none
|
|
integer, intent(in) :: nat, nat_blk, itau_blk(nat), nr1,nr2,nr3
|
|
! nat: number of atoms in the cell (in the supercell in the case
|
|
! of a dyn.mat. constructed in the mass approximation)
|
|
! nat_blk: number of atoms in the original cell (the same as nat if
|
|
! we are not using the mass approximation to build a supercell)
|
|
! itau_blk(na): atom in the original cell corresponding to
|
|
! atom na in the supercell
|
|
!
|
|
complex(DP), intent(inout) :: dyn(3,3,nat,nat),f_of_q(3,3,nat,nat) ! dynamical matrix
|
|
real(DP), intent(in) :: q(3), &! polarization vector
|
|
& epsil(3,3), &! dielectric constant tensor
|
|
& zeu(3,3,nat_blk), &! effective charges tensor
|
|
& omega ! unit cell volume
|
|
!
|
|
! local variables
|
|
!
|
|
real(DP) zag(3),zbg(3), &! eff. charges times g-vector
|
|
& qeq ! <q| epsil | q>
|
|
integer na,nb, &! counters on atoms
|
|
& na_blk,nb_blk, &! as above for the original cell
|
|
& i,j ! counters on cartesian coordinates
|
|
!
|
|
IF ( q(1)==0.d0 .AND. &
|
|
q(2)==0.d0 .AND. &
|
|
q(3)==0.d0 ) return
|
|
!
|
|
qeq = (q(1)*(epsil(1,1)*q(1)+epsil(1,2)*q(2)+epsil(1,3)*q(3))+ &
|
|
q(2)*(epsil(2,1)*q(1)+epsil(2,2)*q(2)+epsil(2,3)*q(3))+ &
|
|
q(3)*(epsil(3,1)*q(1)+epsil(3,2)*q(2)+epsil(3,3)*q(3)))
|
|
!
|
|
!print*, q(1), q(2), q(3)
|
|
if (qeq < 1.d-8) then
|
|
write(6,'(5x,"A direction for q was not specified:", &
|
|
& "TO-LO splitting will be absent")')
|
|
return
|
|
end if
|
|
|
|
do na = 1,nat
|
|
na_blk = itau_blk(na)
|
|
do nb = 1,nat
|
|
nb_blk = itau_blk(nb)
|
|
!
|
|
do i=1,3
|
|
!
|
|
zag(i) = q(1)*zeu(1,i,na_blk) + q(2)*zeu(2,i,na_blk) + &
|
|
q(3)*zeu(3,i,na_blk)
|
|
zbg(i) = q(1)*zeu(1,i,nb_blk) + q(2)*zeu(2,i,nb_blk) + &
|
|
q(3)*zeu(3,i,nb_blk)
|
|
end do
|
|
!
|
|
do i = 1,3
|
|
do j = 1,3
|
|
! dyn(i,j,na,nb) = dyn(i,j,na,nb)+ fpi*e2*zag(i)*f_of_q*zbg(j)/qeq/omega/(nr1*nr2*nr3)
|
|
f_of_q(i,j,na,nb)=fpi*e2*zag(i)*zbg(j)/qeq/omega/(nr1*nr2*nr3)
|
|
! print*, i,j,na,nb, dyn(i,j,na,nb)
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
!
|
|
return
|
|
end subroutine nonanal_ifc
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
subroutine dyndiag (nat,ntyp,amass,ityp,dyn,w2,z)
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
! diagonalise the dynamical matrix
|
|
! On input: amass = masses, in amu
|
|
! On output: w2 = energies, z = displacements
|
|
!
|
|
use kinds, only: dp
|
|
use constants, only: amu_ry
|
|
implicit none
|
|
! input
|
|
integer nat, ntyp, ityp(nat)
|
|
complex(DP) dyn(3,3,nat,nat)
|
|
real(DP) amass(ntyp)
|
|
! output
|
|
real(DP) w2(3*nat)
|
|
complex(DP) z(3*nat,3*nat)
|
|
! local
|
|
real(DP) diff, dif1, difrel
|
|
integer nat3, na, nta, ntb, nb, ipol, jpol, i, j
|
|
complex(DP), allocatable :: dyn2(:,:)
|
|
!
|
|
! fill the two-indices dynamical matrix
|
|
!
|
|
nat3 = 3*nat
|
|
allocate(dyn2 (nat3, nat3))
|
|
!
|
|
do na = 1,nat
|
|
do nb = 1,nat
|
|
do ipol = 1,3
|
|
do jpol = 1,3
|
|
dyn2((na-1)*3+ipol, (nb-1)*3+jpol) = dyn(ipol,jpol,na,nb)
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
!
|
|
! impose hermiticity
|
|
!
|
|
diff = 0.d0
|
|
difrel=0.d0
|
|
do i = 1,nat3
|
|
dyn2(i,i) = CMPLX( DBLE(dyn2(i,i)),0.d0,kind=DP)
|
|
do j = 1,i - 1
|
|
dif1 = abs(dyn2(i,j)-CONJG(dyn2(j,i)))
|
|
if ( dif1 > diff .and. &
|
|
max ( abs(dyn2(i,j)), abs(dyn2(j,i))) > 1.0d-6) then
|
|
diff = dif1
|
|
difrel=diff / min ( abs(dyn2(i,j)), abs(dyn2(j,i)))
|
|
end if
|
|
dyn2(i,j) = 0.5d0* (dyn2(i,j)+CONJG(dyn2(j,i)))
|
|
dyn2(j,i) = CONJG(dyn2(i,j))
|
|
end do
|
|
end do
|
|
if ( diff > 1.d-6 ) write (6,'(5x,"Max |d(i,j)-d*(j,i)| = ",f9.6,/,5x, &
|
|
& "Max |d(i,j)-d*(j,i)|/|d(i,j)|: ",f8.4,"%")') diff, difrel*100
|
|
!
|
|
! divide by the square root of masses
|
|
!
|
|
do na = 1,nat
|
|
nta = ityp(na)
|
|
do nb = 1,nat
|
|
ntb = ityp(nb)
|
|
do ipol = 1,3
|
|
do jpol = 1,3
|
|
dyn2((na-1)*3+ipol, (nb-1)*3+jpol) = &
|
|
dyn2((na-1)*3+ipol, (nb-1)*3+jpol) / &
|
|
(amu_ry*sqrt(amass(nta)*amass(ntb)))
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
!
|
|
! diagonalisation
|
|
!
|
|
call cdiagh2(nat3,dyn2,nat3,w2,z)
|
|
!
|
|
deallocate(dyn2)
|
|
!
|
|
! displacements are eigenvectors divided by sqrt(amass)
|
|
!
|
|
do i = 1,nat3
|
|
do na = 1,nat
|
|
nta = ityp(na)
|
|
do ipol = 1,3
|
|
z((na-1)*3+ipol,i) = z((na-1)*3+ipol,i)/ sqrt(amu_ry*amass(nta))
|
|
end do
|
|
end do
|
|
end do
|
|
!
|
|
return
|
|
end subroutine dyndiag
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
subroutine cdiagh2 (n,h,ldh,e,v)
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
! calculates all the eigenvalues and eigenvectors of a complex
|
|
! hermitean matrix H . On output, the matrix is unchanged
|
|
!
|
|
use kinds, only: dp
|
|
implicit none
|
|
!
|
|
! on INPUT
|
|
integer n, &! dimension of the matrix to be diagonalized
|
|
& ldh ! leading dimension of h, as declared
|
|
! in the calling pgm unit
|
|
complex(DP) h(ldh,n) ! matrix to be diagonalized
|
|
!
|
|
! on OUTPUT
|
|
real(DP) e(n) ! eigenvalues
|
|
complex(DP) v(ldh,n) ! eigenvectors (column-wise)
|
|
!
|
|
! LOCAL variables (LAPACK version)
|
|
!
|
|
integer lwork, &! aux. var.
|
|
& ILAENV, &! function which gives block size
|
|
& nb, &! block size
|
|
& info ! flag saying if the exec. of libr. routines was ok
|
|
!
|
|
real(DP), allocatable:: rwork(:)
|
|
complex(DP), allocatable:: work(:)
|
|
!
|
|
! check for the block size
|
|
!
|
|
nb = ILAENV( 1, 'ZHETRD', 'U', n, -1, -1, -1 )
|
|
if (nb.lt.1) nb=max(1,n)
|
|
if (nb.eq.1.or.nb.ge.n) then
|
|
lwork=2*n-1
|
|
else
|
|
lwork = (nb+1)*n
|
|
endif
|
|
!
|
|
! allocate workspace
|
|
!
|
|
call zcopy(n*ldh,h,1,v,1)
|
|
allocate(work (lwork))
|
|
allocate(rwork (3*n-2))
|
|
call ZHEEV('V','U',n,v,ldh,e,work,lwork,rwork,info)
|
|
call errore ('cdiagh2','info =/= 0',abs(info))
|
|
! deallocate workspace
|
|
deallocate(rwork)
|
|
deallocate(work)
|
|
!
|
|
return
|
|
end subroutine cdiagh2
|
|
|
|
END MODULE rigid
|