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west-public
West
Commits
bffdbce7
Commit
bffdbce7
authored
Apr 11, 2019
by
Han Yang
Browse files
Update pdep_db.f90
parent
1c3f99f8
Changes
1
Hide whitespace changes
Inline
Side-by-side
IO_kernel/pdep_db.f90
View file @
bffdbce7
...
...
@@ -43,7 +43,7 @@ MODULE pdep_db
!
WRITE
(
label_j
,
'(i9.9)'
)
j
WRITE
(
label_q
,
'(i9.9)'
)
iq_
fname
=
"Q"
//
TRIM
(
ADJUSTL
(
label_q
))//
"E"
//
TRIM
(
ADJUSTL
(
label_j
))//
".
xml
"
fname
=
"Q"
//
TRIM
(
ADJUSTL
(
label_q
))//
"E"
//
TRIM
(
ADJUSTL
(
label_j
))//
".
json
"
!
END
SUBROUTINE
!
...
...
@@ -63,7 +63,7 @@ MODULE pdep_db
USE
westcom
,
ONLY
:
wstat_calculation
,
n_pdep_times
,
n_pdep_eigen
,
n_pdep_maxiter
,
n_dfpt_maxiter
,
&
&
n_steps_write_restart
,
n_pdep_restart_from_itr
,
n_pdep_read_from_file
,
trev_pdep
,
&
&
tr2_dfpt
,
l_deflate
,
l_kinetic_only
,
ev
,
dvg
,
west_prefix
,
trev_pdep_rel
,
&
&
l_minimize_exx_if_active
,
l_use_ecutrho
,
wstat_save_dir
,
logfile
,
nlq
,
dfft_io
,
npwqx
,
npwq
&
l_minimize_exx_if_active
,
l_use_ecutrho
,
wstat_save_dir
,
logfile
USE
pdep_io
,
ONLY
:
pdep_merge_and_write_G
USE
io_push
,
ONLY
:
io_push_bar
USE
distribution_center
,
ONLY
:
pert
...
...
@@ -109,11 +109,6 @@ MODULE pdep_db
CHARACTER
(
LEN
=
:),
ALLOCATABLE
::
eigenpot_filename
(:)
CHARACTER
(
LEN
=
:),
ALLOCATABLE
::
fname
LOGICAL
::
lexists
COMPLEX
(
DP
)
::
tot
INTEGER
::
i
COMPLEX
(
DP
),
ALLOCATABLE
::
tmp_dvg
(:)
ALLOCATE
(
tmp_dvg
(
npwqx
))
tmp_dvg
=
CMPLX
(
0.0_DP
,
0.0_DP
,
KIND
=
DP
)
!
! Assign defaut to optional parameters
!
...
...
@@ -212,7 +207,7 @@ MODULE pdep_db
global_j
=
pert
%
l2g
(
local_j
)
IF
(
global_j
>
n_pdep_eigen
)
CYCLE
!
fname
=
TRIM
(
ADJUSTL
(
wstat_save_dir
))
//
"/"
//
TRIM
(
ADJUSTL
(
eigenpot_filename
(
global_j
)))
fname
=
TRIM
(
ADJUSTL
(
wstat_save_dir
))
//
"/"
//
TRIM
(
ADJUSTL
(
eigenpot_filename
(
global_j
)))
CALL
pdep_merge_and_write_G
(
fname
,
dvg
(:,
local_j
),
iq_
)
!
ENDDO
...
...
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