Skip to content
GitLab
Projects
Groups
Snippets
Help
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
fleur
Project overview
Project overview
Details
Activity
Releases
Repository
Repository
Files
Commits
Branches
Tags
Contributors
Graph
Compare
Issues
54
Issues
54
List
Boards
Labels
Service Desk
Milestones
Operations
Operations
Incidents
Packages & Registries
Packages & Registries
Container Registry
Analytics
Analytics
Repository
Value Stream
Wiki
Wiki
Members
Members
Collapse sidebar
Close sidebar
Activity
Graph
Create a new issue
Commits
Issue Boards
Open sidebar
fleur
fleur
Commits
bb23ec7d
Commit
bb23ec7d
authored
Jul 16, 2019
by
Matthias Redies
Browse files
Options
Browse Files
Download
Email Patches
Plain Diff
remove cpp_nevers
parent
69d9db68
Changes
4
Hide whitespace changes
Inline
Side-by-side
Showing
4 changed files
with
0 additions
and
68 deletions
+0
-68
hybrid/exchange_val_hf.F90
hybrid/exchange_val_hf.F90
+0
-12
hybrid/hf_setup.F90
hybrid/hf_setup.F90
+0
-47
hybrid/hsfock.F90
hybrid/hsfock.F90
+0
-4
hybrid/hybrid.F90
hybrid/hybrid.F90
+0
-5
No files found.
hybrid/exchange_val_hf.F90
View file @
bb23ec7d
...
...
@@ -68,10 +68,6 @@ CONTAINS
USE
m_olap
USE
m_spmvec
USE
m_hsefunctional
,
ONLY
:
dynamic_hse_adjustment
#if defined(CPP_MPI)&&defined(CPP_NEVER)
USE
m_mpi_work_dist
USE
m_mpi_tags
#endif
USE
m_io_hybrid
USE
m_kp_perturbation
...
...
@@ -144,9 +140,6 @@ CONTAINS
REAL
,
ALLOCATABLE
::
cprod_vv_r
(:,
:,
:),
cprod_cv_r
(:,
:,
:),
carr3_vv_r
(:,
:,
:),
carr3_cv_r
(:,
:,
:)
COMPLEX
,
ALLOCATABLE
::
cprod_vv_c
(:,
:,
:),
cprod_cv_c
(:,
:,
:),
carr3_vv_c
(:,
:,
:),
carr3_cv_c
(:,
:,
:)
#if defined(CPP_MPI)&&defined(CPP_NEVER)
COMPLEX
::
buf_vv
(
hybrid
%
nbands
(
nk
),
nbands
(
nk
))
#endif
#if ( !defined CPP_NOSPMVEC && !defined CPP_IRAPPROX )
REAL
::
coulomb_mt1
(
hybrid
%
maxindxm1
-
1
,
hybrid
%
maxindxm1
-
1
,
0
:
hybrid
%
maxlcutm1
,
atoms
%
ntype
)
...
...
@@ -176,11 +169,6 @@ CONTAINS
#endif
LOGICAL
::
occup
(
dimension
%
neigd
)
#if defined(CPP_MPI)&&defined(CPP_NEVER)
INCLUDE
"mpif.h"
INTEGER
::
ierr
,
ierr2
,
length
,
rank
CHARACTER
(
LEN
=
MPI_MAX_ERROR_STRING
)
::
errmsg
#endif
CALL
timestart
(
"valence exchange calculation"
)
IF
(
initialize
)
THEN
!it .eq. 1 .and. nk .eq. 1) THEN
...
...
hybrid/hf_setup.F90
View file @
bb23ec7d
...
...
@@ -55,13 +55,6 @@ CONTAINS
LOGICAL
::
skip_kpt
(
kpts
%
nkpt
)
INTEGER
::
g
(
3
)
#if defined(CPP_MPI)&&defined(CPP_NEVER)
INTEGER
::
sndreqd
,
rcvreqd
,
rcvreq
(
kpts
%
nkpt
)
INTEGER
(
KIND
=
MPI_ADDRESS_KIND
)
::
addr
INTEGER
::
ierr
(
3
)
INCLUDE
'mpif.h'
#endif
skip_kpt
=
.FALSE.
IF
(
hybrid
%
l_calhf
)
THEN
...
...
@@ -79,12 +72,6 @@ CONTAINS
! Reading the eig file
DO
nk
=
1
,
kpts
%
nkpt
#if defined(CPP_MPI)&&defined(CPP_NEVER)
! jump to next k-point if this process is not present in communicator
IF
(
skip_kpt
(
nk
))
CYCLE
#endif
nrec1
=
kpts
%
nkpt
*
(
jsp
-
1
)
+
nk
CALL
lapw
%
init
(
input
,
noco
,
kpts
,
atoms
,
sym
,
nk
,
cell
,
sym
%
zrfs
)
nbasfcn
=
MERGE
(
lapw
%
nv
(
1
)
+
lapw
%
nv
(
2
)
+
2
*
atoms
%
nlotot
,
lapw
%
nv
(
1
)
+
atoms
%
nlotot
,
noco
%
l_noco
)
...
...
@@ -112,12 +99,6 @@ CONTAINS
degenerat
=
1
hybrid
%
nobd
=
0
DO
nk
=
1
,
kpts
%
nkpt
#if defined(CPP_MPI)&&defined(CPP_NEVER)
! jump to next k-point if this k-point is not treated at this process
IF
(
skip_kpt
(
nk
))
CYCLE
#endif
DO
i
=
1
,
hybrid
%
ne_eig
(
nk
)
DO
j
=
i
+
1
,
hybrid
%
ne_eig
(
nk
)
IF
(
ABS
(
results
%
eig
(
i
,
nk
,
jsp
)
-
results
%
eig
(
j
,
nk
,
jsp
))
<
1E-07
)
THEN
!0.015
...
...
@@ -163,29 +144,6 @@ CONTAINS
PRINT
*
,
"bands:"
,
nk
,
hybrid
%
nobd
(
nk
),
hybrid
%
nbands
(
nk
),
hybrid
%
ne_eig
(
nk
)
END
DO
#if defined(CPP_MPI)&&defined(CPP_NEVER)
! send results for occupied bands to all processes
sndreqd
=
0
;
rcvreqd
=
0
DO
nk
=
1
,
kpts
%
nkpt
IF
(
skip_kpt
(
nk
))
THEN
rcvreqd
=
rcvreqd
+
1
CALL
MPI_IRECV
(
hybrid
%
nobd
(
nk
),
1
,
MPI_INTEGER4
,
MPI_ANY_SOURCE
,
TAG_SNDRCV_HYBDAT
%
NOBD
+
nk
,
mpi
,
rcvreq
(
rcvreqd
),
ierr
(
1
))
ELSE
i
=
MOD
(
mpi
%
irank
+
1
,
mpi
%
isize
)
DO
WHILE
(
i
<
mpi
%
irank
.OR.
i
>=
mpi
%
irank
+
1
)
sndreqd
=
sndreqd
+
1
CALL
MPI_ISSEND
(
hybrid
%
nobd
(
nk
),
1
,
MPI_INTEGER4
,
i
,
TAG_SNDRCV_HYBDAT
%
NOBD
+
nk
,
mpi
,
sndreq
(
sndreqd
),
ierr
(
1
))
i
=
MOD
(
i
+
1
,
mpi
%
isize
)
END
DO
END
IF
END
DO
CALL
MPI_WAITALL
(
rcvreqd
,
rcvreq
,
MPI_STATUSES_IGNORE
,
ierr
(
1
))
! Necessary to avoid compiler optimization
! Compiler does not know that hybrid%nobd is modified in mpi_waitall
CALL
MPI_GET_ADDRESS
(
hybrid
%
nobd
,
addr
,
ierr
(
1
))
rcvreqd
=
0
#endif
! spread hybrid%nobd from IBZ to whole BZ
DO
nk
=
1
,
kpts
%
nkptf
i
=
kpts
%
bkp
(
nk
)
...
...
@@ -200,11 +158,6 @@ CONTAINS
CALL
corewf
(
atoms
,
jsp
,
input
,
DIMENSION
,
vr0
,
hybdat
%
lmaxcd
,
hybdat
%
maxindxc
,
mpi
,
&
hybdat
%
lmaxc
,
hybdat
%
nindxc
,
hybdat
%
core1
,
hybdat
%
core2
,
hybdat
%
eig_c
)
#if defined(CPP_MPI)&&defined(CPP_NEVER)
! wait until all files are written in gen_wavf
CALL
MPI_BARRIER
(
mpi
%
mpi_comm
,
ierr
)
#endif
! check olap between core-basis/core-valence/basis-basis
CALL
checkolap
(
atoms
,
hybdat
,
hybrid
,
kpts
%
nkpt
,
kpts
,
dimension
,
mpi
,
skip_kpt
,
&
input
,
sym
,
noco
,
cell
,
lapw
,
jsp
)
...
...
hybrid/hsfock.F90
View file @
bb23ec7d
...
...
@@ -177,10 +177,6 @@ CONTAINS
! calculate contribution from the core states to the HF exchange
IF
(
xcpot
%
is_name
(
"hse"
)
.OR.
xcpot
%
is_name
(
"vhse"
))
THEN
#ifdef CPP_NEVER
CALL
exchange_vccvHSE
(
nk
,
atoms
,
hybrid
,
hybdat
,
dimension
,
jsp
,
lapw
,
nsymop
,
nsest
,
indx_sest
,
mpi
,
a_ex
,
results
,
mat_ex
%
core
)
CALL
exchange_ccccHSE
(
nk
,
obsolete
,
atoms
,
hybdat
,
ncstd
,
kpts
(:,
nk
),
sym
,
a_ex
,
mpi
,
results
%
core
)
#endif
STOP
"HSE not implemented in hsfock"
ELSE
CALL
exchange_vccv1
(
nk
,
atoms
,
hybrid
,
hybdat
,
dimension
,
jsp
,
lapw
,
nsymop
,
nsest
,
indx_sest
,
mpi
,
a_ex
,
results
,
ex
)
...
...
hybrid/hybrid.F90
View file @
bb23ec7d
...
...
@@ -76,11 +76,6 @@ CONTAINS
results
%
te_hfex
%
core
=
0
!Check if we are converged well enough to calculate a new potential
#if defined(CPP_MPI)&&defined(CPP_NEVER)
CALL
judft_error
(
"Hybrid functionals do not work in parallel version yet"
)
CALL
MPI_BCAST
(
results
%
last_distance
....
#endif
CALL
open_hybrid_io1b
(
DIMENSION
,
sym
%
invs
)
hybrid
%
l_addhf
=
.TRUE.
...
...
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