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Added routine to symmetrize becsum when PAW calculation is being performed. It still needs some test. As a collateral effect d1,d2 and d3 variables in modules symme (pwcom.f90) are now marked as TARGET. File make.depend updated accordingly. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4412 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
paulatto 2007-11-09 12:45:43 +00:00
parent 5cbca86295
commit e8706afc54
6 changed files with 189 additions and 9 deletions
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6
PW/grid_paw_routines.f90
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@ -39,6 +39,7 @@ SUBROUTINE atomic_becsum()
USE ions_base, ONLY : nat, ityp
USE lsda_mod, ONLY : nspin, starting_magnetization
USE grid_paw_variables, ONLY : tpawp, okpaw
USE rad_paw_routines, ONLY : PAW_symmetrize
IMPLICIT NONE
INTEGER :: ispin, na, nt, ijh, ih, jh, nb, mb
!
@ -68,7 +69,8 @@ SUBROUTINE atomic_becsum()
END IF
ijh = ijh + 1
!
jh_loop: DO jh = ( ih + 1 ), nh(nt)
jh_loop: &
DO jh = ( ih + 1 ), nh(nt)
!mb = indv(jh,nt)
DO ispin = 1, nspin
becsum(ijh,na,ispin) = 0._DP
@ -84,6 +86,8 @@ SUBROUTINE atomic_becsum()
PRINT '(1f20.10)', becsum(:,1,1)
#endif
CALL PAW_symmetrize(becsum)
END SUBROUTINE atomic_becsum
! Analogous to PW/allocate_nlpot.f90

4
PW/make.depend
View File

@ -520,6 +520,7 @@ grid_paw_routines.o : ../Modules/uspp.o
grid_paw_routines.o : ../Modules/wavefunctions.o
grid_paw_routines.o : noncol.o
grid_paw_routines.o : pwcom.o
grid_paw_routines.o : rad_paw_routines.o
grid_paw_routines.o : scf_mod.o
gweights.o : ../Modules/kind.o
h_1psi.o : ../Modules/kind.o
@ -878,6 +879,7 @@ qvan2.o : ../Modules/uspp.o
qvan2.o : pwcom.o
rad_paw_routines.o : ../Modules/atom.o
rad_paw_routines.o : ../Modules/constants.o
rad_paw_routines.o : ../Modules/control_flags.o
rad_paw_routines.o : ../Modules/functionals.o
rad_paw_routines.o : ../Modules/grid_paw_variables.o
rad_paw_routines.o : ../Modules/ions_base.o
@ -1213,6 +1215,7 @@ struct_fact.o : ../Modules/kind.o
sum_band.o : ../Modules/cell_base.o
sum_band.o : ../Modules/control_flags.o
sum_band.o : ../Modules/functionals.o
sum_band.o : ../Modules/grid_paw_variables.o
sum_band.o : ../Modules/io_files.o
sum_band.o : ../Modules/ions_base.o
sum_band.o : ../Modules/kind.o
@ -1223,6 +1226,7 @@ sum_band.o : ../Modules/wavefunctions.o
sum_band.o : buffers.o
sum_band.o : noncol.o
sum_band.o : pwcom.o
sum_band.o : rad_paw_routines.o
sum_band.o : realus.o
sum_band.o : scf_mod.o
sumkg.o : ../Modules/kind.o

1
PW/print_clock_pw.f90
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@ -200,6 +200,7 @@ SUBROUTINE print_clock_pw()
CALL print_clock ('PAW_ddot')
CALL print_clock ('PAW_rad_init')
CALL print_clock ('PAW_energy')
CALL print_clock ('PAW_symme')
! second level routines:
CALL print_clock ('PAW_rho_lm')
CALL print_clock ('PAW_h_pot')

3
PW/pwcom.f90
View File

@ -209,11 +209,10 @@ MODULE symme
irt(:,:) ! symmetric atom for each atom and sym.op.
LOGICAL :: &
invsym ! if .TRUE. the system has inversion symmetry
REAL(DP) :: &
REAL(DP),TARGET :: &
d1(3,3,48), &! matrices for rotating spherical
d2(5,5,48), &! harmonics (d1 for l=1, ...)
d3(7,7,48) !
!
END MODULE symme

175
PW/rad_paw_routines.f90
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@ -54,12 +54,13 @@ MODULE rad_paw_routines
IMPLICIT NONE
! entry points:
PUBLIC :: PAW_potential ! prepare paw potential and store it,
! also computes energy if required
PUBLIC :: PAW_integrate ! computes \int v(r) \times n(r) dr
PUBLIC :: PAW_ddot ! error estimate for mix_rho
PUBLIC :: PAW_init ! initialize
PUBLIC :: PAW_newd ! computes descreening coefficients
PUBLIC :: PAW_potential ! prepare paw potential and store it,
! also computes energy if required
PUBLIC :: PAW_integrate ! computes \int v(r) \times n(r) dr
PUBLIC :: PAW_ddot ! error estimate for mix_rho
PUBLIC :: PAW_init ! initialize
PUBLIC :: PAW_newd ! computes descreening coefficients
PUBLIC :: PAW_symmetrize ! symmetrize becsums
!
PRIVATE
SAVE
@ -233,6 +234,167 @@ SUBROUTINE PAW_potential(becsum, energy, e_cmp)
END SUBROUTINE PAW_potential
SUBROUTINE PAW_symmetrize(becsum)
USE kinds, ONLY : DP
USE lsda_mod, ONLY : nspin
USE uspp_param, ONLY : nhm, lmaxq
USE ions_base, ONLY : nat, ityp
USE symme, ONLY : nsym, irt, d1, d2, d3
USE uspp, ONLY : nhtolm,nhtol
USE uspp_param, ONLY : nh
USE grid_paw_variables, ONLY : tpawp
USE wvfct, ONLY : gamma_only
USE control_flags, ONLY : nosym
REAL(DP), INTENT(INOUT) :: becsum(nhm*(nhm+1)/2,nat,nspin)! cross band occupations
REAL(DP) :: becsym(nhm*(nhm+1)/2,nat,nspin)! symmetrized becsum
! REAL(DP) :: bectwo(nhm*(nhm+1)/2,nat,nspin)! twice symmetrized becsum
INTEGER :: is, na, nt ! counters on spin, atom, atom-type
INTEGER :: ma ! atom symmetric to na
INTEGER :: ih,jh, ijh ! counters for augmentation channels
INTEGER :: lm_i, lm_j, &! angular momentums of non-symmetrized becsum
l_i, l_j, m_i, m_j
INTEGER :: p_i, p_j ! projector indexes of ih and jh (tricky!)
INTEGER :: m_o, m_u ! counters for sums on m
INTEGER :: oh, uh, ouh ! auxiliary indexes corresponding to m_o and m_u
INTEGER :: isym ! counter for symmetry operation
CHARACTER(len=8) :: do_symme
! The following mess is necessary because the symmetrization operation
! in LDA+U code is simpler than in PAW, so the required quantities are
! represented in a simple but not general way.
! I will fix this when everything works.
REAL(DP), TARGET :: d0(1,1,48)
TYPE symmetryzation_tensor
REAL(DP),POINTER :: d(:,:,:)
END TYPE symmetryzation_tensor
TYPE(symmetryzation_tensor) :: D(0:3)
d0(1,1,:) = 1._dp
D(0)%d => d0 ! d0(1,1,48)
D(1)%d => d1 ! d1(3,3,48)
D(2)%d => d2 ! d2(5,5,48)
D(3)%d => d3 ! d3(7,7,48)
! => lm = l**2 + m
! => ih = lm + (l+proj)**2 <-- if proj starts from zero!
! = lm + proj**2 + 2*l*proj
! = m + l**2 + proj**2 + 2*l*proj
! ^^^
! Known ih and m_i I can compute the index oh of a different m = m_o but
! the same augmentation channel (l_i = l_o, proj_i = proj_o):
!
! oh = ih - m_i + m_o
#define __DEBUG_PAW_SYM
#ifdef __DEBUG_PAW_SYM
nt = 1
na = 1
is = 1
DO ih = 1, nh(nt)
DO jh = 1, nh(nt)
IF (jh > ih) THEN
ijh = nh(nt)*(ih-1) - ih*(ih-1)/2 + jh
ELSE
ijh = nh(nt)*(jh-1) - jh*(jh-1)/2 + ih
ENDIF
write(*,"(1f10.5)", advance='no') becsum(ijh,na,is)
ENDDO
write(*,*)
ENDDO
#endif
IF( gamma_only .or. nosym ) RETURN
CALL start_clock('PAW_symme')
becsym(:,:,:) = 0._dp
DO is = 1, nspin
DO na = 1, nat
nt = ityp(na)
! No need to symmetrize non-PAW atoms
IF ( .not. tpawp(nt) ) CYCLE
!
DO ih = 1, nh(nt)
DO jh = ih, nh(nt) ! note: jh >= ih
ijh = nh(nt)*(ih-1) - ih*(ih-1)/2 + jh
!
lm_i = nhtolm(ih,nt)
lm_j = nhtolm(jh,nt)
!
l_i = nhtol(ih,nt)
l_j = nhtol(jh,nt)
!
m_i = lm_i - l_i**2
m_j = lm_j - l_j**2
!
DO isym = 1,nsym
ma = irt(isym,na)
DO m_o = 1, 2*l_i +1
DO m_u = 1, 2*l_j +1
oh = ih - m_i + m_o
uh = jh - m_j + m_u
IF ( oh >= uh ) THEN
ouh = nh(nt)*(uh-1) - uh*(uh-1)/2 + oh
ELSE
ouh = nh(nt)*(oh-1) - oh*(oh-1)/2 + uh
ENDIF
!
becsym(ijh, na, is) = becsym(ijh, na, is) &
+ D(l_i)%d(m_o,m_i, isym) * D(l_j)%d(m_u,m_j, isym) &
* becsum(ouh, ma, is) / nsym
ENDDO ! m_o
ENDDO ! m_u
ENDDO ! isym
ENDDO ! ih
ENDDO ! jh
ENDDO ! nat
ENDDO ! nspin
#define __DEBUG_PAW_SYM
#ifdef __DEBUG_PAW_SYM
nt = 1
na = 1
is = 1
write(*,*)
DO ih = 1, nh(nt)
DO jh = 1, nh(nt)
IF (jh > ih) THEN
ijh = nh(nt)*(ih-1) - ih*(ih-1)/2 + jh
ELSE
ijh = nh(nt)*(jh-1) - jh*(jh-1)/2 + ih
ENDIF
write(*,"(1f10.5)", advance='no') becsym(ijh,na,is)
ENDDO
write(*,*)
ENDDO
write(*,*)
DO ih = 1, nh(nt)
DO jh = 1, nh(nt)
IF (jh > ih) THEN
ijh = nh(nt)*(ih-1) - ih*(ih-1)/2 + jh
ELSE
ijh = nh(nt)*(jh-1) - jh*(jh-1)/2 + ih
ENDIF
write(*,"(1f10.5)", advance='no') becsym(ijh,na,is)-becsum(ijh,na,is)
ENDDO
write(*,*)
ENDDO
write(*,*) "________________________________________________"
#endif
! Apply symmetrization:
CALL get_environment_variable('DO_SYMME', do_symme)
IF (trim(do_symme)=='.false.') THEN
write(*,*) "**** skipping PAW symmetrization!"
ELSE
becsum(:,:,:) = becsym(:,:,:)
ENDIF
CALL stop_clock('PAW_symme')
END SUBROUTINE PAW_symmetrize
!___ ___ ___ ___ ___ ___ ___ ___ ___ ___ ___ ___ ___
!!!! !!!! !!!! !!!! !!!! !!!! !!!! !!!! !!!! !!!! !!!! !!!! !!!!
@ -1349,6 +1511,7 @@ SUBROUTINE PAW_rho_lm(i, becsum, pfunc, rho_lm, aug)
! This subroutine computes the angular momentum components of rho
! using the following formula:
! rho(\vec{r}) = \sum_{LM} Y_{LM} \sum_{i,j} (\hat{r}) a_{LM}^{(lm)_i(lm)_j} becsum_ij pfunc_ij(r)
! where a_{LM}^{(lm)_i(lm)_j} are the Clebsh-Gordan coefficients.
!
! actually different angular momentum components are stored separately:
! rho^{LM}(\vec{r}) = \sum_{i,j} (\hat{r}) a_{LM}^{(lm)_i(lm)_j} becsum_ij pfunc_ij(r)

9
PW/sum_band.f90
View File

@ -43,6 +43,8 @@ SUBROUTINE sum_band()
root_image, npool, my_pool_id
USE mp, ONLY : mp_bcast
USE funct, ONLY : dft_is_meta
USE rad_paw_routines, ONLY : PAW_symmetrize
USE grid_paw_variables, ONLY : okpaw
!
IMPLICIT NONE
!
@ -110,6 +112,7 @@ SUBROUTINE sum_band()
!
END IF
!
!
! ... If a double grid is used, interpolate onto the fine grid
!
IF ( doublegrid ) THEN
@ -186,6 +189,12 @@ SUBROUTINE sum_band()
END IF
!
#endif
! ... Needed for PAW: becsum has to be symmetrized so that they reflect a real integral
! in k-space, not only on the irreducible zone. For USPP there is no need to do this as
! becsums are only used to compute the density, which is symmetrized later.
!
IF ( okpaw ) CALL PAW_symmetrize(becsum)
!
if (dft_is_meta() ) deallocate (kplusg)
!
! ... synchronize rho%of_g to the calculated rho%of_r