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west-public
West
Commits
daa7716f
Commit
daa7716f
authored
May 24, 2021
by
Marco Govoni
Browse files
Merge branch 'develop' of
http://greatfire.uchicago.edu/west-devel/West
into doc_improvement
parents
c27f7075
8c9bdcef
Changes
59
Expand all
Show whitespace changes
Inline
Side-by-side
.gitlab-ci.yml
View file @
daa7716f
...
...
@@ -30,13 +30,13 @@ stages:
-
cd QEDIR
-
git describe --tags --always
-
./configure
-
make -j
8
pw
-
make -j
4
pw
-
ls bin
-
git clone -b $CI_COMMIT_REF_NAME $CI_REPOSITORY_URL West
-
cd West
-
git describe --tags --always
-
make conf PYT=python3 PYT_LDFLAGS="`python3-config --ldflags --embed`"
-
make all
-
make
-j4
all
-
ls ../bin
.template_test
:
...
...
@@ -46,15 +46,15 @@ stages:
-
cd QEDIR
-
git describe --tags --always
-
./configure
-
make -j
8
pw
-
make -j
4
pw
-
ls bin
-
git clone -b $CI_COMMIT_REF_NAME $CI_REPOSITORY_URL West
-
cd West
-
git describe --tags --always
-
make conf PYT=python3 PYT_LDFLAGS="`python3-config --ldflags --embed`"
-
make all
-
make
-j4
all
-
cd test-suite
-
make NP=$CI_NP NI=$CI_NI NT=$CI_NT
-
make NP=$CI_NP NI=$CI_NI
NB=$CI_NB
NT=$CI_NT
artifacts
:
when
:
on_failure
paths
:
...
...
@@ -83,6 +83,7 @@ gcc840_t:
variables
:
CI_NP
:
8
CI_NI
:
1
CI_NB
:
1
CI_NT
:
1
extends
:
-
.template_bot_start
...
...
@@ -92,7 +93,8 @@ gcc840_t:
gcc930_t
:
variables
:
CI_NP
:
8
CI_NI
:
1
CI_NI
:
2
CI_NB
:
2
CI_NT
:
1
extends
:
-
.template_bot_start
...
...
@@ -103,9 +105,10 @@ gcc930_t:
gcc840_t2
:
variables
:
CI_NP
:
4
CI_NP
:
8
CI_NI
:
2
CI_NT
:
1
CI_NB
:
1
CI_NT
:
2
only
:
-
schedules
extends
:
...
...
@@ -115,8 +118,9 @@ gcc840_t2:
gcc930_t2
:
variables
:
CI_NP
:
2
CI_NI
:
2
CI_NP
:
8
CI_NI
:
1
CI_NB
:
2
CI_NT
:
2
only
:
-
schedules
...
...
Coulomb_kernel/make.depend
View file @
daa7716f
store_sqvc.o : ../../Modules/cell_base.o
store_sqvc.o : ../../Modules/constants.o
store_sqvc.o : ../../Modules/io_global.o
store_sqvc.o : ../../Modules/kind.o
store_sqvc.o : ../../Modules/recvec.o
store_sqvc.o : ../Tools/class_bz_grid.o
store_sqvc.o : ../Tools/types_bz_grid.o
store_sqvc.o : ../../PW/src/exx.o
store_sqvc.o : ../../PW/src/pwcom.o
store_sqvc.o : ../../West/Modules/westcom.o
store_vspx.o : ../../Modules/cell_base.o
store_vspx.o : ../../Modules/constants.o
store_vspx.o : ../../Modules/kind.o
store_vspx.o : ../../Modules/recvec.o
store_vspx.o : ../../PW/src/exx.o
store_vspx.o : ../../PW/src/pwcom.o
class_coulomb.o : ../../Modules/cell_base.o
class_coulomb.o : ../../Modules/constants.o
class_coulomb.o : ../../Modules/control_flags.o
class_coulomb.o : ../../Modules/gvecw.o
class_coulomb.o : ../../Modules/io_global.o
class_coulomb.o : ../../Modules/kind.o
class_coulomb.o : ../../Modules/mp.o
class_coulomb.o : ../../Modules/mp_global.o
class_coulomb.o : ../../Modules/mp_world.o
class_coulomb.o : ../../Modules/random_numbers.o
class_coulomb.o : ../../Modules/recvec.o
class_coulomb.o : ../Modules/westcom.o
class_coulomb.o : ../Tools/types_bz_grid.o
types_coulomb.o : ../../Modules/kind.o
types_coulomb.o : class_coulomb.o
DFPT_kernel/Makefile
View file @
daa7716f
...
...
@@ -9,6 +9,7 @@ MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules $(MOD_FLAG)../../LA
$(MOD_FLAG)
../Tools
\
$(MOD_FLAG)
../FFT_kernel
\
$(MOD_FLAG)
../Coulomb_kernel
\
$(MOD_FLAG)
../Para_kernel
\
$(MOD_FLAG)
.
IFLAGS
=
...
...
DFPT_kernel/apply_sternheimerop_to_m_wfcs.f90
View file @
daa7716f
...
...
@@ -54,7 +54,11 @@ SUBROUTINE apply_sternheimerop_to_m_wfcs(nbndval, psi, hpsi, e, alpha, m)
IF
(
l_kinetic_only
)
THEN
CALL
k_psi
(
npwx
,
npw
,
m
,
psi
,
hpsi
)
ELSE
CALL
h_psi
(
npwx
,
npw
,
m
,
psi
,
hpsi
)
!
! use h_psi_, i.e. h_psi without band parallelization, as wstat
! handles band parallelization separately in dfpt_module
!
CALL
h_psi_
(
npwx
,
npw
,
m
,
psi
,
hpsi
)
ENDIF
!
! then we compute the operator H-epsilon S
...
...
DFPT_kernel/dfpt_module.f90
View file @
daa7716f
...
...
@@ -23,31 +23,29 @@ MODULE dfpt_module
!-----------------------------------------------------------------------
!
USE
kinds
,
ONLY
:
DP
USE
constants
,
ONLY
:
tpi
USE
io_global
,
ONLY
:
stdout
USE
wvfct
,
ONLY
:
nbnd
,
g2kin
,
et
USE
fft_base
,
ONLY
:
dfftp
,
dffts
USE
gvect
,
ONLY
:
nl
,
nl
,
gstart
,
g
,
ngm
USE
wvfct
,
ONLY
:
nbnd
,
et
USE
fft_base
,
ONLY
:
dffts
USE
gvect
,
ONLY
:
gstart
USE
wavefunctions_module
,
ONLY
:
evc
,
psic
USE
gvecw
,
ONLY
:
gcutw
USE
mp
,
ONLY
:
mp_sum
,
mp_barrier
,
mp_bcast
USE
mp_global
,
ONLY
:
inter_image_comm
,
inter_pool_comm
,
my_image_id
USE
mp_global
,
ONLY
:
inter_image_comm
,
inter_pool_comm
,
my_image_id
,
inter_bgrp_comm
USE
fft_at_k
,
ONLY
:
single_fwfft_k
,
single_invfft_k
USE
fft_at_gamma
,
ONLY
:
single_fwfft_gamma
,
single_invfft_gamma
,
double_fwfft_gamma
,
double_invfft_gamma
USE
fft_interfaces
,
ONLY
:
fwfft
,
invfft
USE
buffers
,
ONLY
:
get_buffer
USE
noncollin_module
,
ONLY
:
noncolin
,
npol
USE
bar
,
ONLY
:
bar_type
,
start_bar_type
,
update_bar_type
,
stop_bar_type
USE
pwcom
,
ONLY
:
current_spin
,
wk
,
nks
,
nelup
,
neldw
,
isk
,
xk
,
npw
,
npwx
,
lsda
,
nkstot
,
&
USE
pwcom
,
ONLY
:
current_spin
,
nelup
,
neldw
,
isk
,
xk
,
npw
,
npwx
,
lsda
,&
&
current_k
,
ngk
,
igk_k
USE
cell_base
,
ONLY
:
tpiba2
,
omega
,
at
USE
control_flags
,
ONLY
:
gamma_only
,
io_level
USE
io_files
,
ONLY
:
tmp_dir
,
nwordwfc
,
iunwfc
,
diropn
USE
uspp
,
ONLY
:
nkb
,
vkb
,
okvan
USE
cell_base
,
ONLY
:
omega
USE
control_flags
,
ONLY
:
gamma_only
USE
uspp
,
ONLY
:
nkb
,
vkb
USE
westcom
,
ONLY
:
nbnd_occ
,
iuwfc
,
lrwfc
,
npwqx
,
npwq
,
igq_q
,
fftdriver
USE
io_push
,
ONLY
:
io_push_title
USE
mp_world
,
ONLY
:
mpime
,
world_comm
USE
mp_world
,
ONLY
:
world_comm
USE
types_bz_grid
,
ONLY
:
k_grid
,
q_grid
,
compute_phase
USE
class_idistribute
,
ONLY
:
idistribute
USE
distribution_center
,
ONLY
:
occband
!
IMPLICIT
NONE
!
...
...
@@ -61,14 +59,15 @@ MODULE dfpt_module
!
! Workspace
!
INTEGER
::
ipert
,
ig
,
ir
,
ibnd
,
iks
,
ikqs
,
ikq
,
ik
,
is
INTEGER
::
i
,
j
,
k
INTEGER
::
ipert
,
ig
,
ir
,
ibnd
,
ibnd2
,
lbnd
,
iks
,
ikqs
,
ikq
,
ik
,
is
INTEGER
::
nbndval
,
ierr
INTEGER
::
npwkq
!
REAL
(
DP
)
::
g0
(
3
)
REAL
(
DP
)
::
anorm
REAL
(
DP
),
ALLOCATABLE
::
eprec
(:)
REAL
(
DP
),
ALLOCATABLE
::
eprec_loc
(:)
REAL
(
DP
),
ALLOCATABLE
::
et_loc
(:)
!
COMPLEX
(
DP
),
ALLOCATABLE
::
dvpsi
(:,:),
dpsi
(:,:)
COMPLEX
(
DP
),
ALLOCATABLE
::
aux_r
(:),
aux_g
(:)
...
...
@@ -79,8 +78,6 @@ MODULE dfpt_module
!
TYPE
(
bar_type
)
::
barra
!
LOGICAL
::
conv_dfpt
LOGICAL
::
exst
,
exst_mem
LOGICAL
::
l_dost
!
CHARACTER
(
LEN
=
512
)
::
title
...
...
@@ -98,6 +95,8 @@ MODULE dfpt_module
ENDIF
CALL
io_push_title
(
TRIM
(
ADJUSTL
(
title
)))
!
occband
=
idistribute
()
!
dng
=
0.0_DP
!
CALL
start_bar_type
(
barra
,
'dfpt'
,
MAX
(
m
,
1
)
*
k_grid
%
nps
)
...
...
@@ -124,6 +123,8 @@ MODULE dfpt_module
!
nbndval
=
nbnd_occ
(
iks
)
!
CALL
occband
%
init
(
nbndval
,
'b'
,
'occband'
,
.FALSE.
)
!
! ... Number of G vectors for PW expansion of wfs at k
!
npw
=
ngk
(
iks
)
...
...
@@ -163,10 +164,18 @@ MODULE dfpt_module
!
!
ALLOCATE
(
eprec
(
nbndval
))
ALLOCATE
(
eprec_loc
(
occband
%
nloc
))
ALLOCATE
(
et_loc
(
occband
%
nloc
))
CALL
set_eprec
(
nbndval
,
evc
(
1
,
1
),
eprec
)
!
ALLOCATE
(
dvpsi
(
npwx
*
npol
,
nbndval
))
ALLOCATE
(
dpsi
(
npwx
*
npol
,
nbndval
))
DO
lbnd
=
1
,
occband
%
nloc
ibnd
=
occband
%
l2g
(
lbnd
)
eprec_loc
(
lbnd
)
=
eprec
(
ibnd
)
et_loc
(
lbnd
)
=
et
(
ibnd
,
ikqs
)
ENDDO
!
ALLOCATE
(
dvpsi
(
npwx
*
npol
,
occband
%
nloc
))
ALLOCATE
(
dpsi
(
npwx
*
npol
,
occband
%
nloc
))
!
DO
ipert
=
1
,
m
!
...
...
@@ -193,31 +202,38 @@ MODULE dfpt_module
IF
(
gamma_only
)
THEN
!
! double bands @ gamma
DO
i
bnd
=
1
,
nbndval
-
MOD
(
nbndval
,
2
),
2
DO
l
bnd
=
1
,
occband
%
nloc
-
MOD
(
occband
%
nloc
,
2
),
2
!
CALL
double_invfft_gamma
(
dffts
,
npw
,
npwx
,
evc
(
1
,
ibnd
),
evc
(
1
,
ibnd
+1
),
psic
,
'Wave'
)
ibnd
=
occband
%
l2g
(
lbnd
)
ibnd2
=
occband
%
l2g
(
lbnd
+1
)
!
CALL
double_invfft_gamma
(
dffts
,
npw
,
npwx
,
evc
(
1
,
ibnd
),
evc
(
1
,
ibnd2
),
psic
,
'Wave'
)
DO
CONCURRENT
(
ir
=
1
:
dffts
%
nnr
)
psic
(
ir
)
=
psic
(
ir
)
*
REAL
(
aux_r
(
ir
),
KIND
=
DP
)
ENDDO
CALL
double_fwfft_gamma
(
dffts
,
npw
,
npwx
,
psic
,
dvpsi
(
1
,
i
bnd
),
dvpsi
(
1
,
i
bnd
+1
),
'Wave'
)
CALL
double_fwfft_gamma
(
dffts
,
npw
,
npwx
,
psic
,
dvpsi
(
1
,
l
bnd
),
dvpsi
(
1
,
l
bnd
+1
),
'Wave'
)
!
ENDDO
!
! single band @ gamma
IF
(
MOD
(
nbndval
,
2
)
==
1
)
THEN
ibnd
=
nbndval
IF
(
MOD
(
occband
%
nloc
,
2
)
==
1
)
THEN
!
lbnd
=
occband
%
nloc
ibnd
=
occband
%
l2g
(
lbnd
)
!
CALL
single_invfft_gamma
(
dffts
,
npw
,
npwx
,
evc
(
1
,
ibnd
),
psic
,
'Wave'
)
DO
CONCURRENT
(
ir
=
1
:
dffts
%
nnr
)
psic
(
ir
)
=
CMPLX
(
REAL
(
psic
(
ir
),
KIND
=
DP
)
*
REAL
(
aux_r
(
ir
),
KIND
=
DP
),
0._DP
,
KIND
=
DP
)
ENDDO
CALL
single_fwfft_gamma
(
dffts
,
npw
,
npwx
,
psic
,
dvpsi
(
1
,
i
bnd
),
'Wave'
)
CALL
single_fwfft_gamma
(
dffts
,
npw
,
npwx
,
psic
,
dvpsi
(
1
,
l
bnd
),
'Wave'
)
!
ENDIF
!
ELSE
!
DO
ibnd
=
1
,
nbndval
DO
lbnd
=
1
,
occband
%
nloc
!
ibnd
=
occband
%
l2g
(
lbnd
)
!
! ... inverse Fourier transform of wfs at [k-q]: (k-q+)G ---> R
!
...
...
@@ -233,14 +249,16 @@ MODULE dfpt_module
! Fourier transform product of wf at [k-q], phase and
! perturbation of wavevector q: R ---> (k+)G
!
CALL
single_fwfft_k
(
dffts
,
npw
,
npwx
,
psic
,
dvpsi
(
1
,
i
bnd
),
'Wave'
,
igk_k
(
1
,
iks
))
CALL
single_fwfft_k
(
dffts
,
npw
,
npwx
,
psic
,
dvpsi
(
1
,
l
bnd
),
'Wave'
,
igk_k
(
1
,
iks
))
!
! dv|psi> is in dvpsi
!
ENDDO
!
IF
(
noncolin
)
THEN
DO
ibnd
=
1
,
nbndval
DO
lbnd
=
1
,
occband
%
nloc
!
ibnd
=
occband
%
l2g
(
lbnd
)
!
CALL
single_invfft_k
(
dffts
,
npwkq
,
npwx
,
evckmq
(
npwx
+1
,
ibnd
),
psic
,
'Wave'
,
igk_k
(
1
,
ikqs
))
!
...
...
@@ -248,7 +266,7 @@ MODULE dfpt_module
psic
(
ir
)
=
psic
(
ir
)
*
phase
(
ir
)
*
aux_r
(
ir
)
ENDDO
!
CALL
single_fwfft_k
(
dffts
,
npw
,
npwx
,
psic
,
dvpsi
(
npwx
+1
,
i
bnd
),
'Wave'
,
igk_k
(
1
,
iks
))
CALL
single_fwfft_k
(
dffts
,
npw
,
npwx
,
psic
,
dvpsi
(
npwx
+1
,
l
bnd
),
'Wave'
,
igk_k
(
1
,
iks
))
!
ENDDO
ENDIF
...
...
@@ -260,9 +278,9 @@ MODULE dfpt_module
!
! - P_c | dvpsi >
!
CALL
apply_alpha_pc_to_m_wfcs
(
nbndval
,
nbndval
,
dvpsi
,
(
-1._DP
,
0._DP
)
)
CALL
apply_alpha_pc_to_m_wfcs
(
nbndval
,
occband
%
nloc
,
dvpsi
,
(
-1._DP
,
0._DP
)
)
!
CALL
precondition_m_wfcts
(
nbndval
,
dvpsi
,
dpsi
,
eprec
)
CALL
precondition_m_wfcts
(
occband
%
nloc
,
dvpsi
,
dpsi
,
eprec
_loc
)
!
IF
(
l_dost
)
THEN
!
...
...
@@ -270,7 +288,7 @@ MODULE dfpt_module
! The Hamiltonian is evaluated at the k-point current_k in h_psi
! (see also PHonon/PH/cch_psi_all.f90, where H_(k+q) is evaluated)
!
CALL
linsolve_sternheimer_m_wfcts
(
nbndval
,
nbndval
,
dvpsi
,
dpsi
,
et
(
1
,
ikqs
)
,
eprec
,
tr2
,
ierr
)
CALL
linsolve_sternheimer_m_wfcts
(
nbndval
,
occband
%
nloc
,
dvpsi
,
dpsi
,
et
_loc
,
eprec
_loc
,
tr2
,
ierr
)
!
IF
(
ierr
/
=
0
)
THEN
WRITE
(
stdout
,
'(7X,"** WARNING : PERT ",i8," iks ",I8," not converged, ierr = ",i8)'
)
ipert
,
iks
,
ierr
...
...
@@ -285,9 +303,11 @@ MODULE dfpt_module
IF
(
gamma_only
)
THEN
!
! double band @ gamma
DO
ibnd
=
1
,
nbndval
DO
lbnd
=
1
,
occband
%
nloc
!
ibnd
=
occband
%
l2g
(
lbnd
)
!
CALL
double_invfft_gamma
(
dffts
,
npw
,
npwx
,
evc
(
1
,
ibnd
),
dpsi
(
1
,
i
bnd
),
psic
,
'Wave'
)
CALL
double_invfft_gamma
(
dffts
,
npw
,
npwx
,
evc
(
1
,
ibnd
),
dpsi
(
1
,
l
bnd
),
psic
,
'Wave'
)
DO
CONCURRENT
(
ir
=
1
:
dffts
%
nnr
)
aux_r
(
ir
)
=
aux_r
(
ir
)
+
CMPLX
(
REAL
(
psic
(
ir
),
KIND
=
DP
)
*
DIMAG
(
psic
(
ir
))
,
0.0_DP
,
KIND
=
DP
)
ENDDO
...
...
@@ -298,7 +318,9 @@ MODULE dfpt_module
!
ALLOCATE
(
dpsic
(
dffts
%
nnr
)
)
!
DO
ibnd
=
1
,
nbndval
DO
lbnd
=
1
,
occband
%
nloc
!
ibnd
=
occband
%
l2g
(
lbnd
)
!
! inverse Fourier transform of wavefunction at [k-q]: (k-q+)G ---> R
!
...
...
@@ -306,7 +328,7 @@ MODULE dfpt_module
!
! inverse Fourier transform of perturbed wavefunction: (k+)G ---> R
!
CALL
single_invfft_k
(
dffts
,
npw
,
npwx
,
dpsi
(
1
,
i
bnd
),
dpsic
,
'Wave'
,
igk_k
(
1
,
iks
))
CALL
single_invfft_k
(
dffts
,
npw
,
npwx
,
dpsi
(
1
,
l
bnd
),
dpsic
,
'Wave'
,
igk_k
(
1
,
iks
))
!
DO
CONCURRENT
(
ir
=
1
:
dffts
%
nnr
)
aux_r
(
ir
)
=
aux_r
(
ir
)
+
CONJG
(
psic
(
ir
)
*
phase
(
ir
)
)
*
dpsic
(
ir
)
...
...
@@ -315,11 +337,13 @@ MODULE dfpt_module
ENDDO
!
IF
(
noncolin
)
THEN
DO
ibnd
=
1
,
nbndval
DO
lbnd
=
1
,
occband
%
nloc
!
ibnd
=
occband
%
l2g
(
lbnd
)
!
CALL
single_invfft_k
(
dffts
,
npwkq
,
npwx
,
evckmq
(
npwx
+1
,
ibnd
),
psic
,
'Wave'
,
igk_k
(
1
,
ikqs
))
!
CALL
single_invfft_k
(
dffts
,
npw
,
npwx
,
dpsi
(
npwx
+1
,
i
bnd
),
dpsic
,
'Wave'
,
igk_k
(
1
,
iks
))
CALL
single_invfft_k
(
dffts
,
npw
,
npwx
,
dpsi
(
npwx
+1
,
l
bnd
),
dpsic
,
'Wave'
,
igk_k
(
1
,
iks
))
!
DO
CONCURRENT
(
ir
=
1
:
dffts
%
nnr
)
aux_r
(
ir
)
=
aux_r
(
ir
)
+
CONJG
(
psic
(
ir
)
*
phase
(
ir
)
)
*
dpsic
(
ir
)
...
...
@@ -332,6 +356,10 @@ MODULE dfpt_module
!
ENDIF
!
! Sum up aux_r from band groups
!
CALL
mp_sum
(
aux_r
,
inter_bgrp_comm
)
!
! The perturbation is in aux_r
!
ALLOCATE
(
aux_g
(
npwqx
)
)
...
...
@@ -356,6 +384,8 @@ MODULE dfpt_module
IF
(
m
==
0
)
CALL
update_bar_type
(
barra
,
'dfpt'
,
1
)
!
DEALLOCATE
(
eprec
)
DEALLOCATE
(
eprec_loc
)
DEALLOCATE
(
et_loc
)
DEALLOCATE
(
dpsi
)
DEALLOCATE
(
dvpsi
)
!
...
...
DFPT_kernel/make.depend
View file @
daa7716f
apply_sternheimerop_to_m_wfcs.o : ../../Modules/becmod.o
apply_sternheimerop_to_m_wfcs.o : ../../Modules/control_flags.o
apply_sternheimerop_to_m_wfcs.o : ../../Modules/kind.o
apply_sternheimerop_to_m_wfcs.o : ../../Modules/mp.o
apply_sternheimerop_to_m_wfcs.o : ../../Modules/mp_global.o
...
...
@@ -7,34 +6,37 @@ apply_sternheimerop_to_m_wfcs.o : ../../Modules/noncol.o
apply_sternheimerop_to_m_wfcs.o : ../../Modules/uspp.o
apply_sternheimerop_to_m_wfcs.o : ../../Modules/wavefunctions.o
apply_sternheimerop_to_m_wfcs.o : ../../PW/src/pwcom.o
apply_sternheimerop_to_m_wfcs.o : ../../West/Modules/westcom.o
dfpt.o : ../../Modules/constants.o
dfpt.o : ../../Modules/control_flags.o
dfpt.o : ../../Modules/fft_base.o
dfpt.o : ../../Modules/io_files.o
dfpt.o : ../../Modules/io_global.o
dfpt.o : ../../Modules/kind.o
dfpt.o : ../../Modules/mp.o
dfpt.o : ../../Modules/mp_global.o
dfpt.o : ../../Modules/noncol.o
dfpt.o : ../../Modules/recvec.o
dfpt.o : ../../Modules/uspp.o
dfpt.o : ../../Modules/wavefunctions.o
dfpt.o : ../../PW/src/buffers.o
dfpt.o : ../../PW/src/pwcom.o
dfpt.o : ../../West/FFT_kernel/fft_at_gamma.o
dfpt.o : ../../West/FFT_kernel/fft_at_k.o
dfpt.o : ../../West/Modules/westcom.o
dfpt.o : ../../West/Tools/bar.o
dfpt.o : ../../West/Tools/io_push.o
dfpt.o : ../../West/Tools/types_bz_grid.o
dfpt.o : ../../PW/src/exx.o
apply_sternheimerop_to_m_wfcs.o : ../Modules/westcom.o
dfpt_module.o : ../../Modules/cell_base.o
dfpt_module.o : ../../Modules/control_flags.o
dfpt_module.o : ../../Modules/fft_base.o
dfpt_module.o : ../../Modules/io_global.o
dfpt_module.o : ../../Modules/kind.o
dfpt_module.o : ../../Modules/mp.o
dfpt_module.o : ../../Modules/mp_global.o
dfpt_module.o : ../../Modules/mp_world.o
dfpt_module.o : ../../Modules/noncol.o
dfpt_module.o : ../../Modules/recvec.o
dfpt_module.o : ../../Modules/uspp.o
dfpt_module.o : ../../Modules/wavefunctions.o
dfpt_module.o : ../../PW/src/buffers.o
dfpt_module.o : ../../PW/src/pwcom.o
dfpt_module.o : ../FFT_kernel/fft_at_gamma.o
dfpt_module.o : ../FFT_kernel/fft_at_k.o
dfpt_module.o : ../Modules/westcom.o
dfpt_module.o : ../Para_kernel/class_idistribute.o
dfpt_module.o : ../Para_kernel/distribution_center.o
dfpt_module.o : ../Tools/bar.o
dfpt_module.o : ../Tools/io_push.o
dfpt_module.o : ../Tools/types_bz_grid.o
linsolve_sternheimer_m_wfcts.o : ../../Modules/control_flags.o
linsolve_sternheimer_m_wfcts.o : ../../Modules/kind.o
linsolve_sternheimer_m_wfcts.o : ../../Modules/mp.o
linsolve_sternheimer_m_wfcts.o : ../../Modules/mp_global.o
linsolve_sternheimer_m_wfcts.o : ../../Modules/noncol.o
linsolve_sternheimer_m_wfcts.o : ../../Modules/recvec.o
linsolve_sternheimer_m_wfcts.o : ../../Modules/wavefunctions.o
linsolve_sternheimer_m_wfcts.o : ../../PW/src/pwcom.o
linsolve_sternheimer_m_wfcts.o : ../../West/Modules/westcom.o
linsolve_sternheimer_m_wfcts.o : ../Modules/westcom.o
precondition_m_wfcts.o : ../../Modules/kind.o
precondition_m_wfcts.o : ../../Modules/noncol.o
precondition_m_wfcts.o : ../../PW/src/pwcom.o
FFT_kernel/make.depend
View file @
daa7716f
fft_at_gamma.o : ../../Modules/fft_base.o
fft_at_gamma.o : ../../FFTXlib/fft_interfaces.o
fft_at_gamma.o : ../../FFTXlib/fft_types.o
fft_at_gamma.o : ../../Modules/kind.o
fft_at_gamma.o : ../../Modules/recvec.o
fft_at_k.o : ../../Modules/fft_base.o
fft_at_k.o : ../../FFTXlib/fft_interfaces.o
fft_at_k.o : ../../FFTXlib/fft_types.o
fft_at_k.o : ../../Modules/kind.o
fft_at_k.o : ../../Modules/recvec.o
fft_at_k.o : ../../PW/src/pwcom.o
fft_interpolation.o : ../../FFTXlib/fft_interfaces.o
fft_interpolation.o : ../../FFTXlib/fft_types.o
fft_interpolation.o : ../../Modules/cell_base.o
fft_interpolation.o : ../../Modules/kind.o
fft_interpolation.o : ../../Modules/recvec.o
Hamiltonian_kernel/make.depend
View file @
daa7716f
...
...
@@ -3,7 +3,6 @@ apply_alpha_pc_to_m_wfcs.o : ../../Modules/kind.o
apply_alpha_pc_to_m_wfcs.o : ../../Modules/mp.o
apply_alpha_pc_to_m_wfcs.o : ../../Modules/mp_global.o
apply_alpha_pc_to_m_wfcs.o : ../../Modules/noncol.o
apply_alpha_pc_to_m_wfcs.o : ../../Modules/recvec.o
apply_alpha_pc_to_m_wfcs.o : ../../Modules/wavefunctions.o
apply_alpha_pc_to_m_wfcs.o : ../../PW/src/pwcom.o
apply_alpha_pv_to_m_wfcs.o : ../../Modules/control_flags.o
...
...
@@ -11,7 +10,6 @@ apply_alpha_pv_to_m_wfcs.o : ../../Modules/kind.o
apply_alpha_pv_to_m_wfcs.o : ../../Modules/mp.o
apply_alpha_pv_to_m_wfcs.o : ../../Modules/mp_global.o
apply_alpha_pv_to_m_wfcs.o : ../../Modules/noncol.o
apply_alpha_pv_to_m_wfcs.o : ../../Modules/recvec.o
apply_alpha_pv_to_m_wfcs.o : ../../Modules/wavefunctions.o
apply_alpha_pv_to_m_wfcs.o : ../../PW/src/pwcom.o
commutator_Hx_psi.o : ../../Modules/becmod.o
...
...
@@ -24,17 +22,10 @@ commutator_Hx_psi.o : ../../Modules/noncol.o
commutator_Hx_psi.o : ../../Modules/recvec.o
commutator_Hx_psi.o : ../../Modules/uspp.o
commutator_Hx_psi.o : ../../PW/src/pwcom.o
k_psi.o : ../../Modules/becmod.o
glbrak.o : ../../Modules/kind.o
glbrak.o : ../../Modules/recvec.o
k_psi.o : ../../Modules/control_flags.o
k_psi.o : ../../Modules/fft_base.o
k_psi.o : ../../Modules/funct.o
k_psi.o : ../../Modules/kind.o
k_psi.o : ../../Modules/noncol.o
k_psi.o : ../../Modules/recvec.o
k_psi.o : ../../Modules/uspp.o
k_psi.o : ../../PW/src/bp_mod.o
k_psi.o : ../../PW/src/exx.o
k_psi.o : ../../PW/src/ldaU.o
k_psi.o : ../../PW/src/pwcom.o
k_psi.o : ../../PW/src/realus.o
k_psi.o : ../../PW/src/scf_mod.o
IO_kernel/make.depend
View file @
daa7716f
fetch_namelist.o : ../../Modules/io_files.o
fetch_namelist.o : ../../Modules/io_global.o
fetch_namelist.o : ../../Modules/mp.o
fetch_namelist.o : ../../Modules/mp_global.o
fetch_namelist.o : ../../PW/src/pwcom.o
fetch_namelist.o : ../../West/Modules/westcom.o
fetch_namelist.o : ../../West/Tools/io_push.o
cubefile.o : ../../FFTXlib/fft_types.o
cubefile.o : ../../FFTXlib/scatter_mod.o
cubefile.o : ../../Modules/cell_base.o
cubefile.o : ../../Modules/ions_base.o
cubefile.o : ../../Modules/kind.o
function3d.o : ../../FFTXlib/fft_types.o
function3d.o : ../../FFTXlib/scatter_mod.o
function3d.o : ../../Modules/cell_base.o
function3d.o : ../../Modules/control_flags.o
function3d.o : ../../Modules/kind.o
function3d.o : ../../Modules/mp_bands.o
function3d.o : ../Libraries/Base64/base64module.o
function3d.o : ../Libraries/Forpy/forpy_mod.o
function3d.o : ../Tools/conversions.o
mod_west_io.o : ../../Modules/kind.o
mod_west_io.o : ../../Modules/parallel_include.o
pdep_db.o : ../../Modules/io_files.o
mpiio.o : ../../Modules/kind.o
mpiio.o : ../../Modules/mp.o
mpiio.o : ../../Modules/mp_bands.o
mpiio.o : ../../Modules/mp_global.o
mpiio.o : ../../Modules/mp_images.o
mpiio.o : ../../Modules/mp_world.o
mpiio.o : ../../Modules/parallel_include.o
pdep_db.o : ../../Modules/cell_base.o
pdep_db.o : ../../Modules/gvecw.o
pdep_db.o : ../../Modules/io_global.o
pdep_db.o : ../../Modules/kind.o
pdep_db.o : ../../Modules/mp.o
pdep_db.o : ../../Modules/mp_global.o
pdep_db.o : ../../Modules/xml_io_base.o
pdep_db.o : ../../PW/src/pwcom.o
pdep_db.o : ../../West/Modules/westcom.o
pdep_db.o : ../../West/Tools/io_push.o
pdep_db.o : ../../iotk/src/iotk_module.o
pdep_db.o : ../../Modules/mp_world.o
pdep_db.o : ../../Modules/recvec.o
pdep_db.o : ../Libraries/Json/json_module.o
pdep_db.o : ../Modules/westcom.o
pdep_db.o : ../Para_kernel/distribution_center.o
pdep_db.o : ../Tools/io_push.o
pdep_db.o : ../Tools/types_bz_grid.o
pdep_db.o : pdep_io.o
pdep_io.o : ../../Modules/control_flags.o
pdep_io.o : ../../Modules/kind.o
pdep_io.o : ../../Modules/mp.o
pdep_io.o : ../../Modules/mp_global.o
pdep_io.o : ../../Modules/mp_wave.o
pdep_io.o : ../../PW/src/pwcom.o
pdep_io.o : ../../West/Modules/westcom.o
pdep_io.o : ../../iotk/src/iotk_module.o
pdep_restart.o : ../../Modules/io_files.o
pdep_restart.o : ../../Modules/io_global.o
pdep_restart.o : ../../Modules/kind.o
pdep_restart.o : ../../Modules/mp.o
pdep_restart.o : ../../Modules/mp_global.o
pdep_restart.o : ../../Modules/wrappers.o
pdep_restart.o : ../../Modules/xml_io_base.o
pdep_restart.o : ../../PW/src/pwcom.o
pdep_restart.o : ../../West/Modules/westcom.o
pdep_restart.o : ../../iotk/src/iotk_module.o
pdep_restart.o : pdep_io.o
pdep_io.o : ../../Modules/recvec.o
pdep_io.o : ../Libraries/Base64/base64module.o
pdep_io.o : ../Libraries/Json/json_module.o
pdep_io.o : ../Modules/westcom.o
wfreq_db.o : ../../Modules/constants.o
wfreq_db.o : ../../Modules/io_global.o
wfreq_db.o : ../../Modules/kind.o
wfreq_db.o : ../../Modules/mp.o
wfreq_db.o : ../../Modules/mp_global.o
wfreq_db.o : ../../Modules/mp_world.o
wfreq_db.o : ../../PW/src/pwcom.o
wfreq_db.o : ../Libraries/Json/json_module.o
wfreq_db.o : ../Modules/westcom.o
wfreq_db.o : ../Tools/io_push.o
wfreq_db.o : ../Tools/types_bz_grid.o
wfreq_io.o : ../../Modules/control_flags.o
wfreq_io.o : ../../Modules/kind.o
wfreq_io.o : ../../Modules/mp.o
wfreq_io.o : ../../Modules/mp_global.o
wfreq_io.o : ../../Modules/mp_images.o
wfreq_io.o : ../../Modules/mp_world.o
wfreq_io.o : ../../iotk/src/iotk_module.o
wfreq_io.o : ../Modules/westcom.o
wfreq_io.o : ../Para_kernel/class_idistribute.o
wfreq_io.o : mpiio.o
wfreq_restart.o : ../../Modules/io_files.o