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
ffadc8e9
Commit
ffadc8e9
authored
Sep 06, 2017
by
Daniel Wortmann
Browse files
Options
Browse Files
Download
Email Patches
Plain Diff
Small bugfixes in hybrid part
parent
7ae82272
Changes
3
Hide whitespace changes
Inline
Side-by-side
Showing
3 changed files
with
17 additions
and
7 deletions
+17
-7
hybrid/add_Vnonlocal.F90
hybrid/add_Vnonlocal.F90
+2
-3
hybrid/hsfock.F90
hybrid/hsfock.F90
+12
-1
hybrid/symmetrizeh.F90
hybrid/symmetrizeh.F90
+3
-3
No files found.
hybrid/add_Vnonlocal.F90
View file @
ffadc8e9
...
...
@@ -90,13 +90,12 @@ MODULE m_add_vnonlocal
DO
nn
=
1
,
n
IF
(
hamovlp
%
l_real
)
THEN
hamovlp
%
a_r
(
ic
)
=
hamovlp
%
a_r
(
ic
)
-
a_ex
*
v_x
%
data_r
(
n
,
nn
)
WRITE
(
732
,
*
)
n
,
nn
,
v_x
%
data_r
(
n
,
nn
)
ELSE
hamovlp
%
a_c
(
ic
)
=
hamovlp
%
a_c
(
ic
)
-
a_ex
*
v_x
%
data_c
(
n
,
nn
)
ENDIF
ic
=
ic
+1
ENDDO
END
DO
STOP
"DEBUG"
! calculate HF energy
IF
(
hybrid
%
l_calhf
)
THEN
WRITE
(
6
,
'(A)'
)
new_line
(
'n'
)//
new_line
(
'n'
)//
' ### '
//
' diagonal HF exchange elements (eV) ###'
...
...
@@ -119,7 +118,7 @@ MODULE m_add_vnonlocal
! in the case of a spin-unpolarized calculation the factor 2 is added in eigen.F90
if
(
.not.
v_x
%
l_real
)
v_x
%
data_c
=
conjg
(
v_x
%
data_c
)
exch
=
0
print
*
,
"sizes:"
,
shape
(
z
%
data_r
),
shape
(
v_x
%
data_r
)
z
%
matsize1
=
MIN
(
z
%
matsize1
,
v_x
%
matsize2
)
call
v_x
%
multiply
(
z
,
tmp
)
DO
iband
=
1
,
hybrid
%
nbands
(
nk
)
if
(
z
%
l_real
)
THEN
...
...
hybrid/hsfock.F90
View file @
ffadc8e9
...
...
@@ -261,7 +261,18 @@ MODULE m_hsfock
call
olap
%
multiply
(
z
,
trafo
)
call
invtrafo
%
alloc
(
olap
%
l_real
,
hybrid
%
nbands
(
nk
),
ic
)
CALL
trafo
%
transpose
(
invtrafo
)
CALL
trafo
%
TRANSPOSE
(
invtrafo
)
DO
i
=
1
,
hybrid
%
nbands
(
nk
)
DO
j
=
1
,
i
-1
IF
(
ex
%
l_real
)
THEN
ex
%
data_r
(
i
,
j
)
=
ex
%
data_r
(
j
,
i
)
ELSE
ex
%
data_c
(
i
,
j
)
=
conjg
(
ex
%
data_c
(
j
,
i
))
END
IF
ENDDO
ENDDO
CALL
ex
%
multiply
(
invtrafo
,
tmp
)
CALL
trafo
%
multiply
(
tmp
,
v_x
)
...
...
hybrid/symmetrizeh.F90
View file @
ffadc8e9
...
...
@@ -197,7 +197,7 @@
END
DO
cdum
=
cdum
/
ic
cdum
=
cdum
!
/ic
DO
isym
=
1
,
nsymop
iop
=
psym
(
isym
)
igpt
=
pointer_apw
(
i
,
isym
)
...
...
@@ -466,9 +466,9 @@
END
IF
END
DO
IF
(
hmat
%
l_real
)
THEN
hmat
%
data_r
(
lapw
%
nv
(
jsp
)
+
i
,
j
)
=
cdum
/
ic
hmat
%
data_r
(
lapw
%
nv
(
jsp
)
+
i
,
j
)
=
cdum
!
/ic
ELSE
hmat
%
data_c
(
lapw
%
nv
(
jsp
)
+
i
,
j
)
=
cdum
/
ic
hmat
%
data_c
(
lapw
%
nv
(
jsp
)
+
i
,
j
)
=
cdum
!
/ic
END
IF
END
DO
END
DO
...
...
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