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west-public
West
Commits
0668ebde
Commit
0668ebde
authored
Dec 19, 2017
by
Matteo Gerosa
Browse files
Removed references to div_kind_hf.
parent
de0f906c
Changes
6
Hide whitespace changes
Inline
Side-by-side
Coulomb_kernel/class_coulomb.f90
View file @
0668ebde
...
...
@@ -283,7 +283,7 @@ MODULE class_coulomb
!
SUBROUTINE
print_divergence
(
this
)
!
USE
io_global
,
ONLY
:
stdout
USE
io_global
,
ONLY
:
stdout
USE
types_bz_grid
,
ONLY
:
q_grid
!
! I/O
...
...
Modules/westcom.f90
View file @
0668ebde
...
...
@@ -168,7 +168,6 @@ MODULE wfreq_center
REAL
(
DP
),
ALLOCATABLE
::
imfreq_list
(:)
REAL
(
DP
),
ALLOCATABLE
::
imfreq_list_integrate
(:,:)
REAL
(
DP
),
PARAMETER
::
frequency_list_power
=
2._DP
INTEGER
::
div_kind_hf
! 1=spherical region, 2=GB, 3=cut_ws
!
! gw_etot
!
...
...
Tools/fetch_input.f90
View file @
0668ebde
...
...
@@ -93,7 +93,6 @@ SUBROUTINE fetch_input( num_drivers, driver, verbose )
trev_secant
=
0.003675_DP
l_enable_lanczos
=
.TRUE.
l_enable_gwetot
=
.FALSE.
div_kind_hf
=
2
o_restart_time
=
0._DP
ecut_spectralf
=
(/
-2._DP
,
2._DP
/)
n_spectralf
=
10
...
...
@@ -189,8 +188,6 @@ SUBROUTINE fetch_input( num_drivers, driver, verbose )
IF
(
found
)
l_enable_lanczos
=
lval
CALL
json
%
get
(
'wfreq_control.l_enable_gwetot'
,
lval
,
found
)
IF
(
found
)
l_enable_gwetot
=
lval
CALL
json
%
get
(
'wfreq_control.div_kind_hf'
,
ival
,
found
)
IF
(
found
)
div_kind_hf
=
ival
CALL
json
%
get
(
'wfreq_control.o_restart_time'
,
rval
,
found
)
IF
(
found
)
o_restart_time
=
rval
CALL
json
%
get
(
'wfreq_control.ecut_spectralf'
,
rvec
,
found
)
...
...
@@ -297,7 +294,6 @@ SUBROUTINE fetch_input( num_drivers, driver, verbose )
CALL
mp_bcast
(
trev_secant
,
root
,
world_comm
)
CALL
mp_bcast
(
l_enable_lanczos
,
root
,
world_comm
)
CALL
mp_bcast
(
l_enable_gwetot
,
root
,
world_comm
)
CALL
mp_bcast
(
div_kind_hf
,
root
,
world_comm
)
CALL
mp_bcast
(
o_restart_time
,
root
,
world_comm
)
CALL
mp_bcast
(
ecut_spectralf
,
root
,
world_comm
)
CALL
mp_bcast
(
n_spectralf
,
root
,
world_comm
)
...
...
@@ -419,7 +415,6 @@ SUBROUTINE fetch_input( num_drivers, driver, verbose )
CALL
io_push_value
(
'trev_secant [Ry]'
,
trev_secant
,
numsp
)
CALL
io_push_value
(
'l_enable_lanczos'
,
l_enable_lanczos
,
numsp
)
CALL
io_push_value
(
'l_enable_gwetot'
,
l_enable_gwetot
,
numsp
)
CALL
io_push_value
(
'div_kind_hf'
,
div_kind_hf
,
numsp
)
CALL
io_push_value
(
'o_restart_time [min]'
,
o_restart_time
,
numsp
)
CALL
io_push_value
(
'ecut_spectralf(1) [Ry]'
,
ecut_spectralf
(
1
),
numsp
)
CALL
io_push_value
(
'ecut_spectralf(2) [Ry]'
,
ecut_spectralf
(
2
),
numsp
)
...
...
@@ -539,7 +534,6 @@ SUBROUTINE add_intput_parameters_to_json_file( num_drivers, driver, json )
CALL
json
%
add
(
'input.wfreq_control.trev_secant'
,
trev_secant
)
CALL
json
%
add
(
'input.wfreq_control.l_enable_lanczos'
,
l_enable_lanczos
)
CALL
json
%
add
(
'input.wfreq_control.l_enable_gwetot'
,
l_enable_gwetot
)
CALL
json
%
add
(
'input.wfreq_control.div_kind_hf'
,
div_kind_hf
)
CALL
json
%
add
(
'input.wfreq_control.o_restart_time'
,
o_restart_time
)
CALL
json
%
add
(
'input.wfreq_control.ecut_spectralf'
,
ecut_spectralf
)
CALL
json
%
add
(
'input.wfreq_control.n_spectralf'
,
n_spectralf
)
...
...
Wfreq/calc_exx2.f90
View file @
0668ebde
...
...
@@ -33,7 +33,7 @@ SUBROUTINE calc_exx2_gamma( sigma_exx, nb1, nb2 )
USE
fft_at_gamma
,
ONLY
:
single_invfft_gamma
,
single_fwfft_gamma
USE
fft_at_k
,
ONLY
:
single_invfft_k
,
single_fwfft_k
USE
wavefunctions_module
,
ONLY
:
evc
,
psic
,
psic_nc
USE
westcom
,
ONLY
:
iuwfc
,
lrwfc
,
npwq
,
nbnd_occ
,
div_kind_hf
USE
westcom
,
ONLY
:
iuwfc
,
lrwfc
,
npwq
,
nbnd_occ
USE
control_flags
,
ONLY
:
gamma_only
USE
noncollin_module
,
ONLY
:
noncolin
,
npol
USE
buffers
,
ONLY
:
get_buffer
...
...
@@ -350,8 +350,6 @@ SUBROUTINE calc_exx2_k( sigma_exx, nb1, nb2 )
ENDIF
!
DO
iq
=
1
,
q_grid
%
np
!
! if not set from input, div_kind_hf = 2 (Gygi-Baldereschi)
!
l_gammaq
=
q_grid
%
l_pIsGamma
(
iq
)
!
...
...
Wfreq/solve_wfreq.f90
View file @
0668ebde
...
...
@@ -164,7 +164,6 @@ SUBROUTINE solve_wfreq_gamma(l_read_restart,l_generate_plot)
ENDIF
!
CALL
pot3D
%
init
(
'Wave'
,
'default'
)
CALL
pot3D
%
print_divergence
()
!
! LOOP
!
...
...
@@ -770,7 +769,6 @@ SUBROUTINE solve_wfreq_k(l_read_restart,l_generate_plot)
l_gammaq
=
q_grid
%
l_pIsGamma
(
iq
)
!
CALL
pot3D
%
init
(
'Wave'
,
'default'
,
iq
)
CALL
pot3D
%
print_divergence
()
!
DO
iks
=
1
,
k_grid
%
nps
! KPOINT-SPIN
!
...
...
Wstat/davidson_diago.f90
View file @
0668ebde
...
...
@@ -611,21 +611,21 @@ SUBROUTINE davidson_diago_k ( )
SELECT
CASE
(
wstat_calculation
)
CASE
(
'r'
,
'R'
)
!
IF
(
.NOT.
l_restart_q_done
)
THEN
!
CALL
wstat_restart_read
(
dav_iter
,
notcnv
,
nbase
,
ew
,
hr_distr
,
vr_distr
,
lastdone_iq
,
iq
)
!
IF
(
iq
<
lastdone_iq
)
THEN
CYCLE
QPOINTS_LOOP
ELSEIF
(
iq
==
lastdone_iq
.AND.
notcnv
==
0
)
THEN
CYCLE
QPOINTS_LOOP
ENDIF
!
l_restart_q_done
=
.TRUE.
wstat_calculation
=
'S'
! Start from scratch for the next q (after restart has been done)
!
! IF ( .NOT. l_restart_q_done ) THEN
!
CALL
wstat_restart_read
(
dav_iter
,
notcnv
,
nbase
,
ew
,
hr_distr
,
vr_distr
,
lastdone_iq
,
iq
)
!
IF
(
iq
<
lastdone_iq
)
THEN
CYCLE
QPOINTS_LOOP
ELSEIF
(
iq
==
lastdone_iq
.AND.
notcnv
==
0
)
THEN
CYCLE
QPOINTS_LOOP
ENDIF
!
l_restart_q_done
=
.TRUE.
wstat_calculation
=
'S'
! Start from scratch for the next q (after restart has been done)
!
! ENDIF
!
CASE
(
's'
,
'S'
)
!
! FROM SCRATCH
...
...
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