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fleur
fleur
Commits
478a3b2f
Commit
478a3b2f
authored
Mar 01, 2019
by
Matthias Redies
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cdn/cdntot.f90
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cdn/cdntot.f90
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478a3b2f
...
...
@@ -4,8 +4,23 @@ MODULE m_cdntot
! vacuum, and mt regions c.l.fu
! ********************************************************
CONTAINS
SUBROUTINE
integrate_grid
(
stars
,
atoms
,
sym
,
vacuum
,
input
,
cell
,
oneD
,
sphhar
,
nsp
,
is_inte
,
mt_inte
)
SUBROUTINE
integrate_grid
(
xcpot
,
stars
,
atoms
,
sym
,
vacuum
,
input
,
cell
,
oneD
,
sphhar
,
noco
,&
is_inte
,
mt_inte
,
&
q
,
qis
,
qmt
,
qvac
,
qtot
,
qistot
)
USE
m_pw_tofrom_grid
USE
m_types
USE
m_constants
IMPLICIT
NONE
CLASS
(
t_xcpot
),
INTENT
(
IN
)
::
xcpot
TYPE
(
t_stars
),
INTENT
(
IN
)
::
stars
TYPE
(
t_atoms
),
INTENT
(
IN
)
::
atoms
TYPE
(
t_sym
),
INTENT
(
IN
)
::
sym
TYPE
(
t_vacuum
),
INTENT
(
IN
)
::
vacuum
TYPE
(
t_input
),
INTENT
(
IN
)
::
input
TYPE
(
t_cell
),
INTENT
(
IN
)
::
cell
TYPE
(
t_oneD
),
INTENT
(
IN
)
::
oneD
TYPE
(
t_sphhar
),
INTENT
(
IN
)::
sphhar
TYPE
(
t_noco
),
INTENT
(
INOUT
)
::
noco
REAL
,
intent
(
in
)
::
is_inte
(:,:),
mt_inte
(:,:)
REAL
,
INTENT
(
out
)
::
q
(
input
%
jspins
),
qis
(
input
%
jspins
),
qmt
(
atoms
%
ntype
,
input
%
jspins
),&
qvac
(
2
,
input
%
jspins
),
qtot
,
qistot
...
...
@@ -15,13 +30,13 @@ CONTAINS
INTEGER
::
n
!allocate potden type
call
integrad
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
noco
,
input
%
jspins
,
POTDEN_TYPE_DEN
)
call
integra
n
d
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
noco
,
input
%
jspins
,
POTDEN_TYPE_DEN
)
!put is in potden-basis
call
pw_from_grid
(
xcpot
,
stars
,
.True.
,
is_inte
,
integrand
%
pw
,
integrand
%
pw_w
)
!put mt in potden-basis
do
n
=
1
,
atoms
%
ntype
call
mt_from_grid
(
atoms
,
sphhar
,
n
sp
,
n
,
input
%
jspins
,
mt_inte
,
integra
d
%
mt
(:,
0
:,
n
,:))
call
mt_from_grid
(
atoms
,
sphhar
,
n
,
input
%
jspins
,
mt_inte
,
integran
d
%
mt
(:,
0
:,
n
,:))
enddo
! integrate my integrand
...
...
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