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west-public
West
Commits
99bb2a17
Commit
99bb2a17
authored
May 21, 2021
by
Victor Yu
Browse files
Stop the code if band groups requested for hybrids
parent
0649ba8f
Changes
5
Hide whitespace changes
Inline
Side-by-side
DFPT_kernel/make.depend
View file @
99bb2a17
...
...
@@ -7,13 +7,9 @@ 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 : ../Modules/westcom.o
dfpt_module.o : ../../FFTXlib/fft_interfaces.o
dfpt_module.o : ../../Modules/cell_base.o
dfpt_module.o : ../../Modules/constants.o
dfpt_module.o : ../../Modules/control_flags.o
dfpt_module.o : ../../Modules/fft_base.o
dfpt_module.o : ../../Modules/gvecw.o
dfpt_module.o : ../../Modules/io_files.o
dfpt_module.o : ../../Modules/io_global.o
dfpt_module.o : ../../Modules/kind.o
dfpt_module.o : ../../Modules/mp.o
...
...
@@ -28,6 +24,8 @@ 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
...
...
Wfreq/make.depend
View file @
99bb2a17
...
...
@@ -204,11 +204,8 @@ wfreq.o : ../../Modules/mp.o
wfreq.o : ../../Modules/mp_global.o
wfreq.o : ../Modules/westcom.o
wfreq.o : ../Tools/west_environment.o
wfreq_readin.o : ../../Modules/io_files.o
wfreq_readin.o : ../../Modules/io_global.o
wfreq_readin.o : ../../Modules/ions_base.o
wfreq_readin.o : ../../Modules/mp.o
wfreq_readin.o : ../../Modules/noncol.o
wfreq_readin.o : ../../Modules/funct.o
wfreq_readin.o : ../../Modules/mp_bands.o
wfreq_readin.o : ../../Modules/recvec.o
wfreq_readin.o : ../../Modules/uspp.o
wfreq_readin.o : ../../PW/src/pwcom.o
...
...
Wfreq/wfreq_readin.f90
View file @
99bb2a17
!
! Copyright (C) 2015-2017 M. Govoni
! 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,
...
...
@@ -7,47 +7,38 @@
!
! This file is part of WEST.
!
! Contributors to this file:
! Contributors to this file:
! Marco Govoni
!
!-----------------------------------------------------------------------
SUBROUTINE
wfreq_readin
()
!-----------------------------------------------------------------------
!
USE
ions_base
,
ONLY
:
nat
USE
uspp
,
ONLY
:
okvan
USE
io_files
,
ONLY
:
tmp_dir
,
prefix
USE
io_global
,
ONLY
:
stdout
USE
noncollin_module
,
ONLY
:
noncolin
USE
mp
,
ONLY
:
mp_bcast
USE
gvecs
,
ONLY
:
doublegrid
USE
spin_orb
,
ONLY
:
domag
USE
mp_bands
,
ONLY
:
nbgrp
USE
funct
,
ONLY
:
dft_is_hybrid
!
IMPLICIT
NONE
!
! Workspace
!
INTEGER
::
iunit
=
5
,
ios
!
CALL
start_clock
(
'wfreq_readin'
)
!
!CALL fetch_namelist(3,(/1,2,3/))
!
! READ INPUT_WEST
!
CALL
fetch_input_yml
(
1
,(/
1
/),
.TRUE.
,
.FALSE.
)
!
!
read the input file produced by the pwscf program
!
allocate memory and recalculate what is needed
! read the input file produced by the pwscf program
! allocate memory and recalculate what is needed
!
!CALL read_file( )
CALL
read_pwout
(
)
!
! PW checks
!
IF
(
domag
)
CALL
errore
(
'wfreq_readin'
,
'domag version not available'
,
1
)
IF
(
okvan
)
CALL
errore
(
'wfreq_readin'
,
'ultrasoft pseudopotential not implemented'
,
1
)
IF
(
doublegrid
)
CALL
errore
(
'wfreq_readin'
,
'double grid not implemented'
,
1
)
IF
(
doublegrid
)
CALL
errore
(
'wfreq_readin'
,
'double grid not implemented'
,
1
)
IF
(
nbgrp
>
1
.AND.
dft_is_hybrid
())
CALL
errore
(
'wfreq_readin'
,
'band groups not implemented for hybrids'
,
1
)
!
! READ other sections of the input file
!
...
...
Wstat/make.depend
View file @
99bb2a17
...
...
@@ -43,6 +43,7 @@ wstat_memory_report.o : ../../Modules/control_flags.o
wstat_memory_report.o : ../../Modules/fft_base.o
wstat_memory_report.o : ../../Modules/io_global.o
wstat_memory_report.o : ../../Modules/kind.o
wstat_memory_report.o : ../../Modules/mp_bands.o
wstat_memory_report.o : ../../Modules/mp_world.o
wstat_memory_report.o : ../../Modules/noncol.o
wstat_memory_report.o : ../../Modules/recvec.o
...
...
@@ -51,15 +52,12 @@ wstat_memory_report.o : ../../PW/src/pwcom.o
wstat_memory_report.o : ../Libraries/Json/json_module.o
wstat_memory_report.o : ../Modules/westcom.o
wstat_memory_report.o : ../Para_kernel/distribution_center.o
wstat_readin.o : ../../Modules/io_files.o
wstat_readin.o : ../../Modules/io_global.o
wstat_readin.o : ../../Modules/ions_base.o
wstat_readin.o : ../../Modules/mp.o
wstat_readin.o : ../../Modules/mp_world.o
wstat_readin.o : ../../Modules/noncol.o
wstat_readin.o : ../../Modules/funct.o
wstat_readin.o : ../../Modules/mp_bands.o
wstat_readin.o : ../../Modules/recvec.o
wstat_readin.o : ../../Modules/uspp.o
wstat_readin.o : ../../PW/src/pwcom.o
wstat_readin.o : ../Modules/westcom.o
wstat_restart.o : ../../Modules/io_files.o
wstat_restart.o : ../../Modules/io_global.o
wstat_restart.o : ../../Modules/kind.o
...
...
Wstat/wstat_readin.f90
View file @
99bb2a17
!
! Copyright (C) 2015-2017 M. Govoni
! 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,
...
...
@@ -7,48 +7,42 @@
!
! This file is part of WEST.
!
! Contributors to this file:
! Contributors to this file:
! Marco Govoni
!
!-----------------------------------------------------------------------
SUBROUTINE
wstat_readin
()
!-----------------------------------------------------------------------
!
USE
ions_base
,
ONLY
:
nat
USE
uspp
,
ONLY
:
okvan
USE
io_files
,
ONLY
:
tmp_dir
,
prefix
USE
io_global
,
ONLY
:
stdout
USE
noncollin_module
,
ONLY
:
noncolin
USE
mp
,
ONLY
:
mp_bcast
USE
mp_world
,
ONLY
:
nproc
,
mpime
,
root
USE
gvecs
,
ONLY
:
doublegrid
USE
spin_orb
,
ONLY
:
domag
USE
mp_bands
,
ONLY
:
nbgrp
USE
funct
,
ONLY
:
dft_is_hybrid
USE
westcom
,
ONLY
:
l_kinetic_only
!
IMPLICIT
NONE
!
! Workspace
!
INTEGER
::
iunit
=
5
,
ios
!
CALL
start_clock
(
'wstat_readin'
)
!
!CALL fetch_namelist(2,(/1,2/))
!
! READ INPUT_WEST
!
CALL
fetch_input_yml
(
1
,(/
1
/),
.TRUE.
,
.FALSE.
)
!
!
read the input file produced by the pwscf program
!
allocate memory and recalculate what is needed
! read the input file produced by the pwscf program
! allocate memory and recalculate what is needed
!
!CALL read_file( )
CALL
read_pwout
(
)
!
! PW checks
!
IF
(
domag
)
CALL
errore
(
'wstat_readin'
,
'domag version not available'
,
1
)
IF
(
okvan
)
CALL
errore
(
'wstat_readin'
,
'ultrasoft pseudopotential not implemented'
,
1
)
IF
(
doublegrid
)
CALL
errore
(
'wstat_readin'
,
'double grid not implemented'
,
1
)
IF
(
doublegrid
)
CALL
errore
(
'wstat_readin'
,
'double grid not implemented'
,
1
)
IF
(
nbgrp
>
1
)
THEN
IF
(
dft_is_hybrid
())
CALL
errore
(
'wstat_readin'
,
'band groups not implemented for hybrids'
,
1
)
IF
(
l_kinetic_only
)
CALL
errore
(
'wstat_readin'
,
'band groups not implemented for kinetic only'
,
1
)
ENDIF
!
! READ other sections of the input file
!
...
...
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