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west-public
West
Commits
397550c1
Commit
397550c1
authored
Apr 11, 2019
by
Han Yang
Browse files
Update davidson_diago.f90
parent
c0ce7d8d
Changes
1
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Side-by-side
Wstat/davidson_diago.f90
View file @
397550c1
...
...
@@ -461,7 +461,7 @@ SUBROUTINE davidson_diago_k ( )
USE
westcom
,
ONLY
:
dvg
,
dng
,
n_pdep_eigen
,
trev_pdep
,
n_pdep_maxiter
,
n_pdep_basis
,
wstat_calculation
,
ev
,
conv
,&
&
n_pdep_restart_from_itr
,
n_pdep_read_from_file
,
n_steps_write_restart
,
n_pdep_times
,&
&
trev_pdep_rel
,
tr2_dfpt
,
l_is_wstat_converged
,
&
&
ngq
,
npwq
,
igq_q
,
npwqx
,
dfft_io
,
nlq
&
ngq
,
npwq
,
igq_q
,
npwqx
USE
pdep_db
,
ONLY
:
pdep_db_write
,
pdep_db_read
USE
wstat_restart
,
ONLY
:
wstat_restart_write
,
wstat_restart_clear
,
wstat_restart_read
USE
mp_world
,
ONLY
:
mpime
...
...
@@ -580,12 +580,6 @@ SUBROUTINE davidson_diago_k ( )
!
npwq
=
ngq
(
iq
)
!
! set nl of this q point
!
ALLOCATE
(
nlq
(
1
,
npwqx
)
)
nlq
=
0
CALL
set_nl
(
dfft_io
,
npwq
,
npwqx
,
1
,
nlq
,
igq_q
(:,
iq
))
!
! compute Coulomb potential
!
CALL
pot3D
%
init
(
'Wave'
,
.TRUE.
,
'default'
,
iq
)
...
...
@@ -915,8 +909,6 @@ SUBROUTINE davidson_diago_k ( )
!
CALL
stop_clock
(
'chidiago'
)
!
DEALLOCATE
(
nlq
)
!
ENDDO
QPOINTS_LOOP
! iq
!
DEALLOCATE
(
conv
)
...
...
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