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
52
Issues
52
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
d18671cd
Commit
d18671cd
authored
Jan 23, 2020
by
Matthias Redies
Browse files
Options
Browse Files
Download
Email Patches
Plain Diff
rename module
parent
589a3030
Changes
5
Hide whitespace changes
Inline
Side-by-side
Showing
5 changed files
with
40 additions
and
11 deletions
+40
-11
hybrid/HF_init.F90
hybrid/HF_init.F90
+2
-6
hybrid/hf_setup.F90
hybrid/hf_setup.F90
+1
-1
hybrid/hybrid_core.f90
hybrid/hybrid_core.f90
+2
-2
hybrid/mixedbasis.F90
hybrid/mixedbasis.F90
+1
-1
types/types_hybdat.f90
types/types_hybdat.f90
+34
-1
No files found.
hybrid/HF_init.F90
View file @
d18671cd
...
...
@@ -6,7 +6,7 @@ MODULE m_hf_init
CONTAINS
SUBROUTINE
hf_init
(
mpdata
,
hybinp
,
atoms
,
input
,
hybdat
)
USE
m_types
USE
m_hyb
inp
_core
USE
m_hyb
rid
_core
USE
m_util
use
m_intgrf
USE
m_io_hybinp
...
...
@@ -24,11 +24,7 @@ CONTAINS
CALL
intgrf_init
(
atoms
%
ntype
,
atoms
%
jmtd
,
atoms
%
jri
,
atoms
%
dx
,
atoms
%
rmsh
,
hybdat
%
gridf
)
!Alloc variables
allocate
(
hybdat
%
lmaxc
(
atoms
%
ntype
),
source
=
0
)
allocate
(
hybdat
%
bas1
(
atoms
%
jmtd
,
maxval
(
mpdata
%
num_radfun_per_l
),
0
:
atoms
%
lmaxd
,
atoms
%
ntype
),
source
=
0.0
)
allocate
(
hybdat
%
bas2
(
atoms
%
jmtd
,
maxval
(
mpdata
%
num_radfun_per_l
),
0
:
atoms
%
lmaxd
,
atoms
%
ntype
),
source
=
0.0
)
allocate
(
hybdat
%
bas1_MT
(
maxval
(
mpdata
%
num_radfun_per_l
),
0
:
atoms
%
lmaxd
,
atoms
%
ntype
),
source
=
0.0
)
allocate
(
hybdat
%
drbas1_MT
(
maxval
(
mpdata
%
num_radfun_per_l
),
0
:
atoms
%
lmaxd
,
atoms
%
ntype
),
source
=
0.0
)
call
hybdat
%
allocate
(
atoms
,
mpdata
%
num_radfun_per_l
)
! preparations for core states
CALL
core_init
(
input
,
atoms
,
hybdat
%
lmaxcd
,
hybdat
%
maxindxc
)
...
...
hybrid/hf_setup.F90
View file @
d18671cd
...
...
@@ -15,7 +15,7 @@ CONTAINS
USE
m_util
USE
m_intgrf
USE
m_checkolap
USE
m_hyb
inp
_core
USE
m_hyb
rid
_core
USE
m_gen_wavf
use
m_types_hybdat
...
...
hybrid/hybrid_core.f90
View file @
d18671cd
MODULE
m_hyb
inp
_core
MODULE
m_hyb
rid
_core
! read core radial wavefunctions from corebas
! corebas is written in cored.F
...
...
@@ -366,4 +366,4 @@ CONTAINS
END
SUBROUTINE
core_init
END
MODULE
m_hyb
inp
_core
END
MODULE
m_hyb
rid
_core
hybrid/mixedbasis.F90
View file @
d18671cd
...
...
@@ -45,7 +45,7 @@ CONTAINS
USE
m_loddop
,
ONLY
:
loddop
USE
m_intgrf
,
ONLY
:
intgrf_init
,
intgrf
use
m_rorder
,
only
:
rorderpf
USE
m_hyb
inp
_core
USE
m_hyb
rid
_core
USE
m_wrapper
USE
m_eig66_io
USE
m_types
...
...
types/types_hybdat.f90
View file @
d18671cd
...
...
@@ -32,10 +32,43 @@ MODULE m_types_hybdat
INTEGER
::
maxbasm1
=
-1
INTEGER
,
ALLOCATABLE
::
nbasm
(:)
contains
procedure
::
set_stepfunction
=>
set_stepfunction
procedure
::
set_stepfunction
=>
set_stepfunction
procedure
::
free
=>
free_hybdat
procedure
::
allocate
=>
allocate_hybdat
END
TYPE
t_hybdat
contains
subroutine
allocate_hybdat
(
hybdat
,
atoms
,
num_radfun_per_l
)
use
m_types_atoms
implicit
none
class
(
t_hybdat
),
intent
(
inout
)
::
hybdat
type
(
t_atoms
),
intent
(
in
)
::
atoms
integer
,
intent
(
in
)
::
num_radfun_per_l
(:,:)
allocate
(
hybdat
%
lmaxc
(
atoms
%
ntype
),
source
=
0
)
allocate
(
hybdat
%
bas1
(
atoms
%
jmtd
,
maxval
(
num_radfun_per_l
),
0
:
atoms
%
lmaxd
,
atoms
%
ntype
),
source
=
0.0
)
allocate
(
hybdat
%
bas2
(
atoms
%
jmtd
,
maxval
(
num_radfun_per_l
),
0
:
atoms
%
lmaxd
,
atoms
%
ntype
),
source
=
0.0
)
allocate
(
hybdat
%
bas1_MT
(
maxval
(
num_radfun_per_l
),
0
:
atoms
%
lmaxd
,
atoms
%
ntype
),
source
=
0.0
)
allocate
(
hybdat
%
drbas1_MT
(
maxval
(
num_radfun_per_l
),
0
:
atoms
%
lmaxd
,
atoms
%
ntype
),
source
=
0.0
)
end
subroutine
allocate_hybdat
subroutine
free_hybdat
(
hybdat
)
implicit
none
class
(
t_hybdat
),
intent
(
inout
)
::
hybdat
if
(
allocated
(
hybdat
%
lmaxc
))
deallocate
(
hybdat
%
lmaxc
)
if
(
allocated
(
hybdat
%
bas1
))
deallocate
(
hybdat
%
bas1
)
if
(
allocated
(
hybdat
%
bas2
))
deallocate
(
hybdat
%
bas2
)
if
(
allocated
(
hybdat
%
bas1_MT
))
deallocate
(
hybdat
%
bas1_MT
)
if
(
allocated
(
hybdat
%
drbas1_MT
))
deallocate
(
hybdat
%
drbas1_MT
)
if
(
allocated
(
hybdat
%
nindxc
))
deallocate
(
hybdat
%
nindxc
)
if
(
allocated
(
hybdat
%
core1
))
deallocate
(
hybdat
%
core1
)
if
(
allocated
(
hybdat
%
core2
))
deallocate
(
hybdat
%
core2
)
if
(
allocated
(
hybdat
%
eig_c
))
deallocate
(
hybdat
%
eig_c
)
if
(
allocated
(
hybdat
%
fac
))
deallocate
(
hybdat
%
fac
)
if
(
allocated
(
hybdat
%
gauntarr
))
deallocate
(
hybdat
%
gauntarr
)
end
subroutine
free_hybdat
subroutine
set_stepfunction
(
hybdat
,
cell
,
atoms
,
g
,
svol
)
use
m_types_cell
use
m_types_atoms
...
...
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