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west-public
West
Commits
45a2b1a0
Commit
45a2b1a0
authored
Aug 07, 2018
by
mahe
Browse files
first attempt debug code, fixed some typo
parent
458282b8
Changes
4
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FFT_kernel/fft_interpolation.f90
View file @
45a2b1a0
...
@@ -183,7 +183,7 @@ MODULE fourier_interpolation
...
@@ -183,7 +183,7 @@ MODULE fourier_interpolation
USE
kinds
,
ONLY
:
DP
USE
kinds
,
ONLY
:
DP
USE
fft_scalar
,
ONLY
:
cfft3d
USE
fft_scalar
,
ONLY
:
cfft3d
USE
mp_bands
,
ONLY
:
intra_bgrp_comm
,
me_bgrp
USE
mp_bands
,
ONLY
:
intra_bgrp_comm
,
me_bgrp
USE
mp
,
ONLY
:
mp_bcast
USE
mp
,
ONLY
:
mp_bcast
,
mp_sum
!
!
! I/O
! I/O
!
!
...
...
IO_kernel/function3d.f90
View file @
45a2b1a0
...
@@ -27,6 +27,7 @@ MODULE function3d
...
@@ -27,6 +27,7 @@ MODULE function3d
USE
control_flags
,
ONLY
:
gamma_only
USE
control_flags
,
ONLY
:
gamma_only
USE
mp_bands
,
ONLY
:
me_bgrp
USE
mp_bands
,
ONLY
:
me_bgrp
USE
base64_module
USE
base64_module
USE
fourier_interpolation
!
!
IMPLICIT
NONE
IMPLICIT
NONE
!
!
...
@@ -54,7 +55,7 @@ MODULE function3d
...
@@ -54,7 +55,7 @@ MODULE function3d
nmaps
=
1
nmaps
=
1
ENDIF
ENDIF
ALLOCATE
(
nl
(
ng
,
nmaps
)
)
ALLOCATE
(
nl
(
ng
,
nmaps
)
)
CALL
get_G2R_mapping
(
nx
,
ny
,
nz
,
ng
,
ngx
,
n
l
,
n
maps
)
CALL
get_G2R_mapping
(
nx
,
ny
,
nz
,
ng
,
ngx
,
nmaps
,
nl
)
ALLOCATE
(
funct3d_r_complex
(
nx
*
ny
*
nz
)
)
ALLOCATE
(
funct3d_r_complex
(
nx
*
ny
*
nz
)
)
CALL
single_invfft_toArbitraryRGrid
(
funct3d_r_complex
,
nx
,
ny
,
nz
,
ng
,
ngx
,
ndim
,
nl
,
funct3d_g
)
CALL
single_invfft_toArbitraryRGrid
(
funct3d_r_complex
,
nx
,
ny
,
nz
,
ng
,
ngx
,
ndim
,
nl
,
funct3d_g
)
DEALLOCATE
(
nl
)
DEALLOCATE
(
nl
)
...
@@ -136,6 +137,7 @@ MODULE function3d
...
@@ -136,6 +137,7 @@ MODULE function3d
USE
control_flags
,
ONLY
:
gamma_only
USE
control_flags
,
ONLY
:
gamma_only
USE
mp_bands
,
ONLY
:
me_bgrp
USE
mp_bands
,
ONLY
:
me_bgrp
USE
base64_module
USE
base64_module
USE
fourier_interpolation
!
!
IMPLICIT
NONE
IMPLICIT
NONE
!
!
...
@@ -266,8 +268,8 @@ MODULE function3d
...
@@ -266,8 +268,8 @@ MODULE function3d
nmaps
=
1
nmaps
=
1
ENDIF
ENDIF
ALLOCATE
(
nl
(
ng
,
nmaps
)
)
ALLOCATE
(
nl
(
ng
,
nmaps
)
)
CALL
get_G2R_mapping
(
nx
,
ny
,
nz
,
ng
,
ngx
,
n
l
,
n
maps
)
CALL
get_G2R_mapping
(
nx
,
ny
,
nz
,
ng
,
ngx
,
nmaps
,
nl
)
CALL
single_fwfft_
to
ArbitraryRGrid
(
funct3d_r_complex
,
nx
,
ny
,
nz
,
ng
,
ngx
,
ndim
,
nl
,
funct3d_g
)
CALL
single_fwfft_
from
ArbitraryRGrid
(
funct3d_r_complex
,
nx
,
ny
,
nz
,
ng
,
ngx
,
ndim
,
nl
,
funct3d_g
)
DEALLOCATE
(
nl
)
DEALLOCATE
(
nl
)
DEALLOCATE
(
funct3d_r_complex
)
DEALLOCATE
(
funct3d_r_complex
)
!
!
...
...
Modules/west_version.f90
0 → 100644
View file @
45a2b1a0
!
! Copyright (C) 2015-2017 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
! Contributors to this file:
! Marco Govoni
!
!-----------------------------------------------------------------------
MODULE
west_version
!-----------------------------------------------------------------------
!
IMPLICIT
NONE
!
SAVE
!
CHARACTER
(
LEN
=
6
)
::
west_version_number
=
'3.1.0'
CHARACTER
(
LEN
=
12
)
::
west_svn_revision
=
'unknown'
!
END
MODULE
Wstat/wstat.f90
View file @
45a2b1a0
...
@@ -20,6 +20,9 @@ PROGRAM wstat
...
@@ -20,6 +20,9 @@ PROGRAM wstat
USE
mp_global
,
ONLY
:
mp_startup
,
mp_global_end
USE
mp_global
,
ONLY
:
mp_startup
,
mp_global_end
USE
west_environment
,
ONLY
:
west_environment_start
,
west_environment_end
USE
west_environment
,
ONLY
:
west_environment_start
,
west_environment_end
USE
mp
,
ONLY
:
mp_sum
,
mp_barrier
USE
mp
,
ONLY
:
mp_sum
,
mp_barrier
USE
wavefunctions_module
,
ONLY
:
evc
USE
function3d
,
ONLY
:
write_function3d
USE
pwcom
,
ONLY
:
npw
,
npwx
!
!
IMPLICIT
NONE
IMPLICIT
NONE
!
!
...
@@ -41,6 +44,10 @@ PROGRAM wstat
...
@@ -41,6 +44,10 @@ PROGRAM wstat
!
!
CALL
wstat_setup
(
)
CALL
wstat_setup
(
)
!
!
CALL
write_function3d
(
'wfc.f3d'
,
30
,
30
,
30
,
npw
,
npwx
,
evc
(
1
,
:))
!
RETURN
!
CALL
davidson_diago
(
)
CALL
davidson_diago
(
)
!
!
CALL
exx_ungo
(
)
CALL
exx_ungo
(
)
...
...
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