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west-public
West
Commits
dde4ad62
Commit
dde4ad62
authored
Jul 12, 2017
by
Govoni
Browse files
Updated pwcom.
parent
a4b0e5ee
Changes
9
Hide whitespace changes
Inline
Side-by-side
Coulomb_kernel/store_sqvc.f90
View file @
dde4ad62
...
...
@@ -269,7 +269,6 @@ SUBROUTINE store_vcspecial_H(vc_tmp,numg)
!
USE
kinds
,
ONLY
:
DP
USE
cell_base
,
ONLY
:
tpiba
,
at
,
omega
USE
pwcom
,
ONLY
:
npw
,
npwx
USE
gvect
,
ONLY
:
g
,
gstart
USE
constants
,
ONLY
:
fpi
,
e2
,
pi
USE
exx
,
ONLY
:
exxdiv
...
...
Tools/fetch_input.f90
View file @
dde4ad62
...
...
@@ -15,7 +15,6 @@ SUBROUTINE fetch_input( num_drivers, driver, verbose )
!-----------------------------------------------------------------------
!
USE
json_module
,
ONLY
:
json_file
USE
pwcom
USE
westcom
USE
io_files
,
ONLY
:
tmp_dir
,
prefix
USE
io_global
,
ONLY
:
stdout
...
...
Tools/set_isz.f90
View file @
dde4ad62
...
...
@@ -15,9 +15,9 @@ SUBROUTINE set_isz( isz_mode, isz )
!-----------------------------------------------------------------------
!
USE
kinds
,
ONLY
:
DP
USE
cell_base
,
ONLY
:
omega
USE
cell_base
,
ONLY
:
omega
,
tpiba2
USE
constants
,
ONLY
:
pi
,
fpi
USE
pwcom
,
ONLY
:
tpiba2
,
npw
USE
pwcom
,
ONLY
:
npw
USE
gvect
,
ONLY
:
g
,
gstart
USE
mp
,
ONLY
:
mp_sum
USE
mp_global
,
ONLY
:
intra_bgrp_comm
...
...
Westpp/do_eigenpot2.f90
View file @
dde4ad62
...
...
@@ -17,7 +17,7 @@ SUBROUTINE do_eigenpot2 ( )
USE
kinds
,
ONLY
:
DP
USE
uspp
,
ONLY
:
vkb
,
nkb
USE
io_global
,
ONLY
:
stdout
USE
pwcom
,
ONLY
:
current_spin
,
wk
,
nks
,
nelup
,
neldw
,
isk
,
g
,
igk_k
,
ngm
,
tpiba2
,
xk
,
npw
,
npwx
,
lsda
,
nkstot
,&
USE
pwcom
,
ONLY
:
current_spin
,
wk
,
nks
,
nelup
,
neldw
,
isk
,
g
,
igk_k
,
ngm
,
tpiba2
,
xk
,
lsda
,
nkstot
,&
&
current_k
,
ngk
USE
io_push
,
ONLY
:
io_push_title
,
io_push_bar
USE
westcom
,
ONLY
:
westpp_sign
,
iuwfc
,
lrwfc
,
westpp_calculation
,
westpp_range
,
westpp_save_dir
,
fftdriver
,&
...
...
Westpp/do_rho.f90
View file @
dde4ad62
...
...
@@ -17,8 +17,9 @@ SUBROUTINE do_rho ( )
USE
kinds
,
ONLY
:
DP
USE
uspp
,
ONLY
:
vkb
,
nkb
USE
io_global
,
ONLY
:
stdout
USE
pwcom
,
ONLY
:
current_spin
,
wk
,
nks
,
nelup
,
neldw
,
isk
,
g
,
igk_k
,
ngm
,
tpiba2
,
xk
,
npw
,
npwx
,
lsda
,
nkstot
,&
USE
pwcom
,
ONLY
:
current_spin
,
wk
,
nks
,
nelup
,
neldw
,
isk
,
g
,
igk_k
,
ngm
,
xk
,
npw
,
npwx
,
lsda
,
nkstot
,&
&
current_k
,
ngk
USE
cell_base
,
ONLY
:
tpiba2
USE
io_push
,
ONLY
:
io_push_title
,
io_push_bar
USE
westcom
,
ONLY
:
westpp_sign
,
iuwfc
,
lrwfc
,
westpp_calculation
,
westpp_range
,
westpp_save_dir
,
nbnd_occ
USE
mp_global
,
ONLY
:
inter_image_comm
,
my_image_id
,
intra_image_comm
...
...
Westpp/dump_r.f90
View file @
dde4ad62
...
...
@@ -15,13 +15,11 @@ SUBROUTINE dump_r ( auxr, fname )
!----------------------------------------------------------------------------
!
USE
kinds
,
ONLY
:
DP
USE
westcom
,
ONLY
:
westpp_format
,
westpp_r0
,
westpp_nr
,
westpp_rmax
,
npwq0
,
npwq0x
,
fftdriver
,
&
&
westpp_calculation
USE
westcom
,
ONLY
:
westpp_format
,
westpp_r0
,
westpp_nr
,
westpp_rmax
,
fftdriver
,
westpp_calculation
USE
fft_base
,
ONLY
:
dffts
USE
cubefile
,
ONLY
:
write_wfc_cube_r
USE
fft_at_gamma
,
ONLY
:
single_fwfft_gamma
USE
fft_at_k
,
ONLY
:
single_fwfft_k
USE
pwcom
,
ONLY
:
npw
,
npwx
USE
control_flags
,
ONLY
:
gamma_only
USE
gvect
,
ONLY
:
ngm
!
...
...
Westpp/write_wfc_1d_r.f90
View file @
dde4ad62
...
...
@@ -14,7 +14,6 @@
SUBROUTINE
write_wfc_1D_r
(
dfft
,
iu
,
fname
,
wfc_distr
,
ipol
)
! -------------------------------------------------------------------
!
USE
pwcom
,
ONLY
:
npw
,
npwx
USE
kinds
,
ONLY
:
DP
USE
cell_base
,
ONLY
:
celldm
,
at
,
bg
,
omega
USE
ions_base
,
ONLY
:
nat
,
tau
,
atm
,
ityp
...
...
Westpp/write_wfc_spav.f90
View file @
dde4ad62
...
...
@@ -16,9 +16,8 @@ SUBROUTINE write_wfc_spav ( iu, fname, wfc, r0, nr, rmax )
!
! r0 and rmax are in a.u
!
USE
pwcom
,
ONLY
:
npw
,
npwx
,
tpiba
,
alat
USE
kinds
,
ONLY
:
DP
USE
cell_base
,
ONLY
:
celldm
,
at
,
bg
,
omega
USE
cell_base
,
ONLY
:
celldm
,
at
,
bg
,
omega
,
tpiba
,
alat
USE
ions_base
,
ONLY
:
nat
,
tau
,
atm
,
ityp
USE
mp_global
,
ONLY
:
me_bgrp
,
root_bgrp
,
intra_bgrp_comm
USE
mp
,
ONLY
:
mp_sum
...
...
Wfreq/calc_corr.f90
View file @
dde4ad62
...
...
@@ -23,7 +23,7 @@ SUBROUTINE calc_corr_gamma( sigma_corr, energy, l_verbose)
USE
io_global
,
ONLY
:
stdout
USE
cell_base
,
ONLY
:
omega
USE
constants
,
ONLY
:
tpi
,
fpi
,
rytoev
,
e2
,
pi
USE
pwcom
,
ONLY
:
npw
,
npwx
,
et
,
nks
,
current_spin
,
isk
,
xk
,
nbnd
,
lsda
,
g2kin
,
nspin
,
current_k
,
wk
USE
pwcom
,
ONLY
:
et
,
nks
,
current_spin
,
isk
,
xk
,
nbnd
,
lsda
,
g2kin
,
nspin
,
current_k
,
wk
USE
westcom
,
ONLY
:
qp_bandrange
,
isz
,&
&
nbnd_occ
,
l_enable_lanczos
,&
&
n_lanczos
,
iks_l2g
,
l_macropol
,&
...
...
@@ -224,7 +224,7 @@ SUBROUTINE calc_corr_k( sigma_corr, energy, l_verbose)
USE
io_global
,
ONLY
:
stdout
USE
cell_base
,
ONLY
:
omega
USE
constants
,
ONLY
:
tpi
,
fpi
,
rytoev
,
e2
,
pi
USE
pwcom
,
ONLY
:
npw
,
npwx
,
et
,
nks
,
current_spin
,
isk
,
xk
,
nbnd
,
lsda
,
g2kin
,
nspin
,
current_k
,
wk
USE
pwcom
,
ONLY
:
et
,
nks
,
current_spin
,
isk
,
xk
,
nbnd
,
lsda
,
g2kin
,
nspin
,
current_k
,
wk
USE
westcom
,
ONLY
:
qp_bandrange
,
isz
,&
&
nbnd_occ
,
l_enable_lanczos
,&
&
n_lanczos
,
iks_l2g
,
l_macropol
,&
...
...
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