Skip to content
GitLab
Menu
Projects
Groups
Snippets
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
west-public
West
Commits
bc9c3563
Commit
bc9c3563
authored
Jun 05, 2018
by
Marco Govoni
Browse files
Corrected bug affecting nspin=2
parent
ca9cb630
Changes
4
Hide whitespace changes
Inline
Side-by-side
Tools/fetch_input.f90
View file @
bc9c3563
...
...
@@ -347,7 +347,7 @@ SUBROUTINE fetch_input( num_drivers, driver, verbose )
IF
(
ecut_refreq
<=
0._DP
)
CALL
errore
(
'fetch_input'
,
'Err: ecut_imfreq<0.'
,
1
)
IF
(
ecut_spectralf
(
2
)
<
ecut_spectralf
(
1
))
CALL
errore
(
'fetch_input'
,
'Err: ecut_spectralf(2)<ecut_spectralf(1)'
,
1
)
IF
(
wfreq_eta
<=
0._DP
)
CALL
errore
(
'fetch_input'
,
'Err: wfreq_eta<0.'
,
1
)
IF
(
n_secant_maxiter
<
1
)
CALL
errore
(
'fetch_input'
,
'Err: n_secant_maxiter<
1
'
,
1
)
IF
(
n_secant_maxiter
<
0
)
CALL
errore
(
'fetch_input'
,
'Err: n_secant_maxiter<
0
'
,
1
)
IF
(
trev_secant
<=
0._DP
)
CALL
errore
(
'fetch_input'
,
'Err: trev_secant<0.'
,
1
)
SELECT
CASE
(
macropol_calculation
)
CASE
(
'N'
,
'n'
,
'C'
,
'c'
)
...
...
Wfreq/calc_corr.f90
View file @
bc9c3563
...
...
@@ -244,7 +244,7 @@ SUBROUTINE calc_corr_k( sigma_corr, energy, l_verbose)
!
! Workspace
!
INTEGER
::
ik
,
ikk
,
iks
,
ikks
,
iq
,
ib
,
ifreq
,
glob_ifreq
,
il
,
im
,
glob_im
,
ip
INTEGER
::
ik
,
ikk
,
iks
,
ikks
,
iq
,
ib
,
ifreq
,
glob_ifreq
,
il
,
im
,
glob_im
,
ip
,
is
,
iss
INTEGER
::
nbndval
!
REAL
(
DP
),
EXTERNAL
::
integrate_imfreq
...
...
@@ -286,7 +286,7 @@ SUBROUTINE calc_corr_k( sigma_corr, energy, l_verbose)
DO
iks
=
1
,
k_grid
%
nps
! KPOINT-SPIN (MATRIX ELEMENT)
!
ik
=
k_grid
%
ip
(
iks
)
!
is = k_grid%is(iks)
is
=
k_grid
%
is
(
iks
)
!
DO
ib
=
qp_bandrange
(
1
),
qp_bandrange
(
2
)
!
...
...
@@ -297,6 +297,8 @@ SUBROUTINE calc_corr_k( sigma_corr, energy, l_verbose)
DO
ikks
=
1
,
k_grid
%
nps
! KPOINT-SPIN (INTEGRAL OVER K')
!
ikk
=
k_grid
%
ip
(
ikks
)
iss
=
k_grid
%
is
(
ikks
)
IF
(
is
/
=
iss
)
CYCLE
!
!CALL k_grid%find( k_grid%p_cart(:,ik) - k_grid%p_cart(:,ikk), 1, 'cart', iq, g0 ) !MATTEO
CALL
k_grid
%
find
(
k_grid
%
p_cart
(:,
ik
)
-
k_grid
%
p_cart
(:,
ikk
),
'cart'
,
iq
,
g0
)
!MARCO
...
...
@@ -371,7 +373,7 @@ SUBROUTINE calc_corr_k( sigma_corr, energy, l_verbose)
DO
iks
=
1
,
k_grid
%
nps
! KPOINT-SPIN (MATRIX ELEMENT)
!
ik
=
k_grid
%
ip
(
iks
)
!
is = k_grid%is(iks)
is
=
k_grid
%
is
(
iks
)
!
DO
ib
=
qp_bandrange
(
1
),
qp_bandrange
(
2
)
!
...
...
@@ -384,6 +386,9 @@ SUBROUTINE calc_corr_k( sigma_corr, energy, l_verbose)
DO
ikks
=
1
,
k_grid
%
nps
! KPOINT-SPIN (INTEGRAL OVER K')
!
ikk
=
k_grid
%
ip
(
ikks
)
iss
=
k_grid
%
is
(
ikks
)
!
IF
(
is
/
=
iss
)
CYCLE
!
!CALL k_grid%find( k_grid%p_cart(:,ik) - k_grid%p_cart(:,ikk), 1, 'cart', iq, g0 ) !MATTEO
CALL
k_grid
%
find
(
k_grid
%
p_cart
(:,
ik
)
-
k_grid
%
p_cart
(:,
ikk
),
'cart'
,
iq
,
g0
)
!MARCO
...
...
Wfreq/solve_qp.f90
View file @
bc9c3563
...
...
@@ -607,6 +607,7 @@ SUBROUTINE solve_qp_k(l_secant,l_generate_plot)
LOGICAL
,
ALLOCATABLE
::
l_conv
(:,:)
REAL
(
DP
),
PARAMETER
::
eshift
=
0.007349862_DP
! = 0.1 eV
INTEGER
::
k
,
ib
,
iks
,
ik
,
ikks
,
ikk
,
iq
,
ifixed
,
ip
,
glob_ip
,
ifreq
,
il
,
im
,
glob_im
,
glob_jp
,
glob_ifreq
INTEGER
::
is
,
iss
REAL
(
DP
)
::
q
(
3
),
g0
(
3
)
REAL
(
DP
),
ALLOCATABLE
::
out_tab
(:,:)
CHARACTER
(
LEN
=
5
)
::
myglobk
...
...
@@ -694,6 +695,7 @@ SUBROUTINE solve_qp_k(l_secant,l_generate_plot)
DO
iks
=
1
,
k_grid
%
nps
! KPOINT-SPIN (MATRIX ELEMENT)
!
ik
=
k_grid
%
ip
(
iks
)
is
=
k_grid
%
is
(
iks
)
!
nbndval
=
nbnd_occ
(
iks
)
!
...
...
@@ -702,6 +704,8 @@ SUBROUTINE solve_qp_k(l_secant,l_generate_plot)
DO
ikks
=
1
,
k_grid
%
nps
! KPOINT-SPIN (INTEGRAL OVER K')
!
ikk
=
k_grid
%
ip
(
ikks
)
iss
=
k_grid
%
is
(
ikks
)
IF
(
is
/
=
iss
)
CYCLE
!
!CALL q_grid%find( k_grid%p_cart(:,ik) - k_grid%p_cart(:,ikk), 1, 'cart', iq, g0 ) !MATTEO
CALL
q_grid
%
find
(
k_grid
%
p_cart
(:,
ik
)
-
k_grid
%
p_cart
(:,
ikk
),
'cart'
,
iq
,
g0
)
!MARCO
...
...
@@ -767,7 +771,7 @@ SUBROUTINE solve_qp_k(l_secant,l_generate_plot)
!
ENDDO
! im
!
CALL
mp_sum
(
ztemp
,
inter_image_comm
)
CALL
mp_sum
(
ztemp
,
inter_image_comm
)
!
DO
im
=
1
,
aband
%
nloc
glob_im
=
aband
%
l2g
(
im
)
...
...
@@ -1173,6 +1177,7 @@ SUBROUTINE output_eqp_report(iteration,en1,en2,sc1)
WRITE
(
stdout
,
'(5x,"k(",i6.6,") = (",3f12.7,") cryst. coord.")'
)
ik
,
k_grid
%
p_cryst
(
1
:
3
,
ik
)
IF
(
lnospin
)
THEN
WRITE
(
stdout
,
"(5X,a,1X,a,1X,a)"
)
'band '
,
' QP en. [eV]'
,
'conv'
iks
=
k_grid
%
ipis2ips
(
ik
,
1
)
DO
ib
=
qp_bandrange
(
1
),
qp_bandrange
(
2
)
symb
(
1
)
=
' no'
IF
(
(
iteration
.NE.
0
)
.AND.
(
ABS
(
en2
(
ib
,
iks
)
-
en1
(
ib
,
iks
))
<
trev_secant
)
)
symb
(
1
)
=
' yes'
...
...
Wfreq/solve_wfreq.f90
View file @
bc9c3563
...
...
@@ -39,7 +39,7 @@ SUBROUTINE solve_wfreq_gamma(l_read_restart,l_generate_plot)
&
l_enable_lanczos
,
nbnd_occ
,
iuwfc
,
lrwfc
,
wfreq_eta
,
imfreq_list
,
refreq_list
,
tr2_dfpt
,&
&
z_head_rfr
,
d_head_ifr
,
o_restart_time
,
l_skip_nl_part_of_hcomr
,
npwqx
,
fftdriver
,
wstat_save_dir
USE
mp_global
,
ONLY
:
my_image_id
,
nimage
,
inter_image_comm
,
intra_bgrp_comm
USE
mp_world
,
ONLY
:
mpime
USE
mp_world
,
ONLY
:
mpime
,
root
USE
mp
,
ONLY
:
mp_bcast
,
mp_barrier
,
mp_sum
USE
io_global
,
ONLY
:
stdout
,
ionode
USE
gvect
,
ONLY
:
g
,
ngm
,
gstart
...
...
@@ -588,7 +588,7 @@ SUBROUTINE solve_wfreq_k(l_read_restart,l_generate_plot)
&
z_head_rfr
,
z_head_ifr
,
o_restart_time
,
l_skip_nl_part_of_hcomr
,
npwqx
,
fftdriver
,
wstat_save_dir
,&
&
ngq
,
igq_q
USE
mp_global
,
ONLY
:
my_image_id
,
nimage
,
inter_image_comm
,
intra_bgrp_comm
USE
mp_world
,
ONLY
:
mpime
USE
mp_world
,
ONLY
:
mpime
,
root
USE
mp
,
ONLY
:
mp_bcast
,
mp_barrier
,
mp_sum
USE
io_global
,
ONLY
:
stdout
,
ionode
USE
gvect
,
ONLY
:
g
,
ngm
,
gstart
...
...
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment