mirror of https://gitlab.com/QEF/q-e.git
354 lines
15 KiB
Fortran
354 lines
15 KiB
Fortran
!
|
|
! Copyright (C) 2001-2008 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 .
|
|
!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
subroutine compute_nldyn (wdyn, wgg, becq, alpq)
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
! This routine computes the term of the dynamical matrix due to
|
|
! the orthogonality constraint. Only the part which is due to
|
|
! the nonlocal terms is computed here
|
|
!
|
|
USE kinds, ONLY : DP
|
|
USE klist, ONLY : wk
|
|
USE lsda_mod, ONLY : lsda, current_spin, isk, nspin
|
|
USE ions_base, ONLY : nat, ityp, ntyp => nsp
|
|
USE noncollin_module, ONLY : noncolin, npol
|
|
USE uspp, ONLY : nkb, qq, qq_so
|
|
USE uspp_param,ONLY : nh, nhm
|
|
USE spin_orb, ONLY : lspinorb
|
|
USE wvfct, ONLY : nbnd, et
|
|
|
|
USE qpoint, ONLY : nksq, ikks, ikqs
|
|
USE modes, ONLY : u
|
|
USE phus, ONLY : becp1, alphap, int1, int2, &
|
|
int2_so, int1_nc
|
|
USE control_ph, ONLY : nbnd_occ, rec_code_read
|
|
|
|
USE mp_global, ONLY: intra_pool_comm
|
|
USE mp, ONLY: mp_sum
|
|
USE becmod, ONLY : bec_type
|
|
|
|
implicit none
|
|
|
|
type (bec_type) :: becq (nksq), & ! input: the becp with psi_{k+q}
|
|
alpq(3, nksq)
|
|
complex(DP) :: wdyn (3 * nat, 3 * nat)
|
|
! input: the alphap with psi_{k}
|
|
! output: the term of the dynamical matrix
|
|
|
|
real(DP) :: wgg (nbnd, nbnd, nksq)
|
|
! input: the weights
|
|
|
|
complex(DP) :: ps, aux1 (nbnd), aux2 (nbnd)
|
|
complex(DP), allocatable :: ps1 (:,:), ps2 (:,:,:), ps3 (:,:), ps4 (:,:,:)
|
|
complex(DP), allocatable :: ps1_nc(:,:,:), ps2_nc(:,:,:,:), &
|
|
ps3_nc (:,:,:), ps4_nc (:,:,:,:), &
|
|
deff_nc(:,:,:,:)
|
|
real(DP), allocatable :: deff(:,:,:)
|
|
! work space
|
|
complex(DP) :: dynwrk (3 * nat, 3 * nat), ps_nc(2)
|
|
! auxiliary dynamical matrix
|
|
|
|
integer :: ik, ikk, ikq, ibnd, jbnd, ijkb0, ijkb0b, ih, jh, ikb, &
|
|
jkb, ipol, jpol, startb, lastb, na, nb, nt, ntb, nu_i, nu_j, &
|
|
na_icart, na_jcart, mu, nu, is, js, ijs
|
|
! counters
|
|
|
|
IF (rec_code_read >=-20) return
|
|
|
|
IF (noncolin) THEN
|
|
allocate (ps1_nc ( nkb, npol, nbnd))
|
|
allocate (ps2_nc ( nkb, npol, nbnd , 3))
|
|
allocate (ps3_nc ( nkb, npol, nbnd))
|
|
allocate (ps4_nc ( nkb, npol, nbnd , 3))
|
|
allocate (deff_nc ( nhm, nhm, nat, nspin))
|
|
ELSE
|
|
allocate (ps1 ( nkb, nbnd))
|
|
allocate (ps2 ( nkb, nbnd , 3))
|
|
allocate (ps3 ( nkb, nbnd))
|
|
allocate (ps4 ( nkb, nbnd , 3))
|
|
allocate (deff ( nhm, nhm, nat ))
|
|
END IF
|
|
|
|
dynwrk (:,:) = (0.d0, 0.d0)
|
|
call divide (nbnd, startb, lastb)
|
|
do ik = 1, nksq
|
|
ikk = ikks(ik)
|
|
ikq = ikqs(ik)
|
|
|
|
if (lsda) current_spin = isk (ikk)
|
|
IF (noncolin) THEN
|
|
ps1_nc = (0.d0, 0.d0)
|
|
ps2_nc = (0.d0, 0.d0)
|
|
ps3_nc = (0.d0, 0.d0)
|
|
ps4_nc = (0.d0, 0.d0)
|
|
ELSE
|
|
ps1 = (0.d0, 0.d0)
|
|
ps2 = (0.d0, 0.d0)
|
|
ps3 = (0.d0, 0.d0)
|
|
ps4 = (0.d0, 0.d0)
|
|
END IF
|
|
!
|
|
! Here we prepare the two terms
|
|
!
|
|
do ibnd = 1, nbnd
|
|
IF (noncolin) THEN
|
|
CALL compute_deff_nc(deff_nc,et(ibnd,ikk))
|
|
ELSE
|
|
CALL compute_deff(deff,et(ibnd,ikk))
|
|
ENDIF
|
|
ijkb0 = 0
|
|
do nt = 1, ntyp
|
|
do na = 1, nat
|
|
if (ityp (na) == nt) then
|
|
do ih = 1, nh (nt)
|
|
ikb = ijkb0 + ih
|
|
do jh = 1, nh (nt)
|
|
jkb = ijkb0 + jh
|
|
IF (noncolin) THEN
|
|
ijs=0
|
|
DO is=1,npol
|
|
DO js=1,npol
|
|
ijs=ijs+1
|
|
ps1_nc (ikb, is, ibnd) = &
|
|
ps1_nc (ikb, is, ibnd) + &
|
|
deff_nc(ih,jh,na,ijs)* &
|
|
becp1(ik)%nc (jkb, js, ibnd)
|
|
END DO
|
|
END DO
|
|
IF (lspinorb) THEN
|
|
ijs=0
|
|
DO is=1,npol
|
|
DO js=1,npol
|
|
ijs=ijs+1
|
|
ps3_nc (ikb, is, ibnd) = &
|
|
ps3_nc (ikb, is, ibnd) - &
|
|
qq_so(ih,jh,ijs,nt)*becq(ik)%nc(jkb,js,ibnd)
|
|
END DO
|
|
END DO
|
|
ELSE
|
|
DO is=1,npol
|
|
ps3_nc(ikb,is,ibnd)=ps3_nc(ikb,is,ibnd) - &
|
|
qq (ih, jh, nt) * becq(ik)%nc (jkb, is, ibnd)
|
|
ENDDO
|
|
END IF
|
|
ELSE
|
|
ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + &
|
|
deff(ih,jh,na) * &
|
|
becp1(ik)%k (jkb, ibnd)
|
|
ps3 (ikb, ibnd) = ps3 (ikb, ibnd) - &
|
|
qq (ih, jh, nt) * becq(ik)%k (jkb, ibnd)
|
|
END IF
|
|
do ipol = 1, 3
|
|
IF (noncolin) THEN
|
|
ijs=0
|
|
DO is=1,npol
|
|
DO js=1,npol
|
|
ijs=ijs+1
|
|
ps2_nc(ikb,is,ibnd,ipol) = &
|
|
ps2_nc(ikb,is,ibnd,ipol) + &
|
|
deff_nc(ih,jh,na,ijs) * &
|
|
alphap(ipol,ik)%nc(jkb, js, ibnd)+ &
|
|
int1_nc(ih, jh, ipol, na, ijs) * &
|
|
becp1(ik)%nc (jkb, js, ibnd)
|
|
END DO
|
|
END DO
|
|
IF (lspinorb) THEN
|
|
ijs=0
|
|
DO is=1,npol
|
|
DO js=1,npol
|
|
ijs=ijs+1
|
|
ps4_nc(ikb,is,ibnd,ipol) = &
|
|
ps4_nc(ikb,is,ibnd,ipol)- &
|
|
qq_so(ih,jh,ijs,nt) * &
|
|
alpq(ipol,ik)%nc(jkb,js,ibnd)
|
|
END DO
|
|
END DO
|
|
ELSE
|
|
DO is=1,npol
|
|
ps4_nc(ikb,is,ibnd,ipol) = &
|
|
ps4_nc(ikb,is,ibnd,ipol)- &
|
|
qq(ih,jh,nt)*alpq(ipol,ik)%nc(jkb,is,ibnd)
|
|
END DO
|
|
END IF
|
|
ELSE
|
|
ps2 (ikb, ibnd, ipol) = ps2 (ikb, ibnd, ipol) + &
|
|
deff (ih, jh, na) * &
|
|
alphap(ipol,ik)%k(jkb, ibnd) + &
|
|
int1 (ih, jh, ipol, na, current_spin) * &
|
|
becp1(ik)%k (jkb, ibnd)
|
|
ps4 (ikb, ibnd, ipol) = ps4 (ikb, ibnd, ipol) - &
|
|
qq (ih, jh, nt) * alpq(ipol,ik)%k (jkb,ibnd)
|
|
END IF
|
|
enddo ! ipol
|
|
enddo
|
|
enddo
|
|
ijkb0 = ijkb0 + nh (nt)
|
|
endif
|
|
enddo
|
|
enddo
|
|
END DO
|
|
!
|
|
! Here starts the loop on the atoms (rows)
|
|
!
|
|
ijkb0 = 0
|
|
do nt = 1, ntyp
|
|
do na = 1, nat
|
|
if (ityp (na) .eq.nt) then
|
|
do ipol = 1, 3
|
|
mu = 3 * (na - 1) + ipol
|
|
do ibnd = 1, nbnd_occ (ikk)
|
|
aux1 (:) = (0.d0, 0.d0)
|
|
do ih = 1, nh (nt)
|
|
ikb = ijkb0 + ih
|
|
do jbnd = startb, lastb
|
|
IF (noncolin) THEN
|
|
aux1 (jbnd) = aux1 (jbnd) + &
|
|
CONJG(alpq(ipol,ik)%nc(ikb,1,jbnd))*ps1_nc(ikb,1,ibnd)+&
|
|
CONJG(becq(ik)%nc(ikb,1,jbnd))*ps2_nc(ikb,1,ibnd,ipol)+&
|
|
CONJG(alpq(ipol,ik)%nc(ikb,2,jbnd))*ps1_nc(ikb,2,ibnd)+&
|
|
CONJG(becq(ik)%nc(ikb,2,jbnd))*ps2_nc(ikb,2,ibnd,ipol)
|
|
ELSE
|
|
aux1 (jbnd) = aux1 (jbnd) + &
|
|
CONJG(alpq(ipol,ik)%k(ikb,jbnd))*ps1(ikb,ibnd)+&
|
|
CONJG(becq(ik)%k(ikb,jbnd))*ps2(ikb,ibnd,ipol)
|
|
END IF
|
|
enddo
|
|
enddo
|
|
ijkb0b = 0
|
|
do ntb = 1, ntyp
|
|
do nb = 1, nat
|
|
if (ityp (nb) == ntb) then
|
|
do ih = 1, nh (ntb)
|
|
ikb = ijkb0b + ih
|
|
ps_nc =(0.d0,0.d0)
|
|
ps = (0.d0, 0.d0)
|
|
do jh = 1, nh (ntb)
|
|
jkb = ijkb0b + jh
|
|
IF (noncolin) THEN
|
|
IF (lspinorb) THEN
|
|
ijs=0
|
|
DO is=1,npol
|
|
DO js=1,npol
|
|
ijs=ijs+1
|
|
ps_nc(is) = ps_nc(is) + &
|
|
int2_so(ih,jh,ipol,na,nb,ijs)*&
|
|
becp1(ik)%nc(jkb,js,ibnd)
|
|
END DO
|
|
END DO
|
|
ELSE
|
|
DO is=1,npol
|
|
ps_nc(is) = ps_nc(is) + &
|
|
int2(ih,jh,ipol,na,nb)*&
|
|
becp1(ik)%nc(jkb,is,ibnd)
|
|
END DO
|
|
ENDIF
|
|
ELSE
|
|
ps = ps + int2 (ih, jh, ipol, na, nb) * &
|
|
becp1(ik)%k (jkb, ibnd)
|
|
END IF
|
|
enddo
|
|
do jbnd = startb, lastb
|
|
IF (noncolin) THEN
|
|
aux1(jbnd) = aux1 (jbnd) + &
|
|
ps_nc(1)*CONJG(becq(ik)%nc(ikb,1,jbnd))+&
|
|
ps_nc(2)*CONJG(becq(ik)%nc(ikb,2,jbnd))
|
|
ELSE
|
|
aux1(jbnd) = aux1 (jbnd) + &
|
|
ps * CONJG(becq(ik)%k(ikb,jbnd))
|
|
END IF
|
|
enddo
|
|
enddo
|
|
ijkb0b = ijkb0b + nh (ntb)
|
|
endif
|
|
enddo
|
|
enddo
|
|
!
|
|
! here starts the second loop on the atoms
|
|
!
|
|
ijkb0b = 0
|
|
do ntb = 1, ntyp
|
|
do nb = 1, nat
|
|
if (ityp (nb) == ntb) then
|
|
do jpol = 1, 3
|
|
nu = 3 * (nb - 1) + jpol
|
|
aux2 (:) = (0.d0, 0.d0)
|
|
do ih = 1, nh (ntb)
|
|
ikb = ijkb0b + ih
|
|
do jbnd = startb, lastb
|
|
IF (noncolin) THEN
|
|
aux2 (jbnd) = aux2 (jbnd) + &
|
|
wgg(ibnd, jbnd, ik) * &
|
|
(CONJG(alphap(jpol,ik)%nc(ikb,1,ibnd))*&
|
|
ps3_nc (ikb, 1, jbnd) + &
|
|
CONJG(becp1(ik)%nc (ikb,1,ibnd))* &
|
|
ps4_nc (ikb, 1, jbnd, jpol) + &
|
|
CONJG(alphap(jpol,ik)%nc(ikb,2,ibnd))*&
|
|
ps3_nc (ikb,2,jbnd) + &
|
|
CONJG(becp1(ik)%nc (ikb,2,ibnd)) * &
|
|
ps4_nc (ikb, 2, jbnd, jpol) )
|
|
ELSE
|
|
aux2 (jbnd) = aux2 (jbnd) + &
|
|
wgg (ibnd, jbnd, ik) * &
|
|
(CONJG(alphap(jpol,ik)%k(ikb,ibnd))*&
|
|
ps3 (ikb, jbnd) + &
|
|
CONJG(becp1(ik)%k (ikb, ibnd) ) * &
|
|
ps4 (ikb, jbnd, jpol) )
|
|
END IF
|
|
enddo
|
|
enddo
|
|
do jbnd = startb, lastb
|
|
dynwrk (nu, mu) = dynwrk (nu, mu) + &
|
|
2.d0*wk(ikk) * aux2(jbnd) * aux1(jbnd)
|
|
enddo
|
|
enddo
|
|
ijkb0b = ijkb0b + nh (ntb)
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
ijkb0 = ijkb0 + nh (nt)
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
#ifdef __PARA
|
|
call mp_sum ( dynwrk, intra_pool_comm )
|
|
#endif
|
|
do nu_i = 1, 3 * nat
|
|
do nu_j = 1, 3 * nat
|
|
ps = (0.0d0, 0.0d0)
|
|
do na_jcart = 1, 3 * nat
|
|
do na_icart = 1, 3 * nat
|
|
ps = ps + CONJG(u (na_icart, nu_i) ) * dynwrk (na_icart, &
|
|
na_jcart) * u (na_jcart, nu_j)
|
|
enddo
|
|
enddo
|
|
wdyn (nu_i, nu_j) = wdyn (nu_i, nu_j) + ps
|
|
enddo
|
|
enddo
|
|
! call tra_write_matrix('nldyn wdyn',wdyn,u,nat)
|
|
! call stop_ph(.true.)
|
|
IF (noncolin) THEN
|
|
deallocate (ps4_nc)
|
|
deallocate (ps3_nc)
|
|
deallocate (ps2_nc)
|
|
deallocate (ps1_nc)
|
|
deallocate (deff_nc)
|
|
ELSE
|
|
deallocate (ps4)
|
|
deallocate (ps3)
|
|
deallocate (ps2)
|
|
deallocate (ps1)
|
|
deallocate (deff)
|
|
END IF
|
|
return
|
|
end subroutine compute_nldyn
|