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fleur
fleur
Commits
966d5a3a
Commit
966d5a3a
authored
Dec 20, 2019
by
Matthias Redies
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add some initialization to hybrid type
parent
9fdfda5c
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1
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fleurinput/types_hybrid.f90
fleurinput/types_hybrid.f90
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fleurinput/types_hybrid.f90
View file @
966d5a3a
...
...
@@ -15,13 +15,13 @@ MODULE m_types_hybrid
LOGICAL
::
l_subvxc
=
.false.
LOGICAL
::
l_calhf
=
.false.
LOGICAL
::
l_addhf
=
.false.
INTEGER
::
ewaldlambda
INTEGER
::
lexp
=
0
INTEGER
::
bands1
!Only read in
INTEGER
::
nbasp
INTEGER
::
maxbasm1
INTEGER
::
max_indx_p_1
!new
INTEGER
::
maxlmindx
INTEGER
::
ewaldlambda
=
-1
INTEGER
::
lexp
=
-1
INTEGER
::
bands1
=
-1
!Only read in
INTEGER
::
nbasp
=
-1
INTEGER
::
maxbasm1
=
-1
INTEGER
::
max_indx_p_1
=
-1
!new
INTEGER
::
maxlmindx
=
-1
INTEGER
,
ALLOCATABLE
::
select1
(:,:)
INTEGER
,
ALLOCATABLE
::
lcutm1
(:)
INTEGER
,
ALLOCATABLE
::
lcutwf
(:)
...
...
@@ -34,8 +34,8 @@ MODULE m_types_hybrid
INTEGER
,
ALLOCATABLE
::
nbands
(:)
INTEGER
,
ALLOCATABLE
::
nobd
(:,:)
REAL
,
ALLOCATABLE
::
div_vv
(:,:,:)
real
::
g_cutoff
real
::
linear_dep_tol
real
::
g_cutoff
=
0.0
real
::
linear_dep_tol
=
0.0
CONTAINS
PROCEDURE
::
read_xml
=>
read_xml_hybrid
PROCEDURE
::
mpi_bc
=>
mpi_bc_hybrid
...
...
@@ -107,7 +107,7 @@ MODULE m_types_hybrid
CHARACTER
(
len
=
100
)::
xPathA
ntype
=
xml
%
GetNumberOfNodes
(
'/fleurInput/atomGroups/atomGroup'
)
ALLOCATE
(
this
%
lcutm1
(
ntype
),
this
%
lcutwf
(
ntype
),
this
%
select1
(
4
,
ntype
))
ALLOCATE
(
this
%
lcutm1
(
ntype
),
this
%
lcutwf
(
ntype
),
this
%
select1
(
4
,
ntype
)
,
source
=
0
)
numberNodes
=
xml
%
GetNumberOfNodes
(
'/fleurInput/calculationSetup/prodBasis'
)
IF
(
numberNodes
==
1
)
THEN
!this%gcutm1=evaluateFirstOnly(xml%GetAttributeValue('/fleurInput/calculationSetup/prodBasis/@gcutm'))
...
...
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