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fleur
fleur
Commits
6a510ff3
Commit
6a510ff3
authored
Oct 26, 2018
by
Matthias Redies
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remove unnecessary operations
parent
459809f8
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xc-pot/metagga.F90
xc-pot/metagga.F90
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xc-pot/metagga.F90
View file @
6a510ff3
...
@@ -5,19 +5,12 @@
...
@@ -5,19 +5,12 @@
!--------------------------------------------------------------------------------
!--------------------------------------------------------------------------------
MODULE
m_metagga
MODULE
m_metagga
PUBLIC
::
calc_EnergyDen
PUBLIC
::
calc_EnergyDen
PRIVATE
::
calc_EnergyDen_auxillary_weights
,
subtract_RS
,
multiply_RS
PRIVATE
::
calc_EnergyDen_auxillary_weights
type
t_RS_potden
type
t_RS_potden
REAL
,
ALLOCATABLE
::
is
(:,:),
mt
(:,:)
REAL
,
ALLOCATABLE
::
is
(:,:),
mt
(:,:)
end
type
t_RS_potden
end
type
t_RS_potden
INTERFACE
OPERATOR
(
-
)
PROCEDURE
subtract_RS
END
INTERFACE
OPERATOR
(
-
)
INTERFACE
OPERATOR
(
*
)
PROCEDURE
multiply_RS
END
INTERFACE
OPERATOR
(
*
)
CONTAINS
CONTAINS
SUBROUTINE
calc_kinEnergyDen
(
EnergyDen_rs
,
vTot_rs
,
den_rs
,
kinEnergyDen_RS
)
SUBROUTINE
calc_kinEnergyDen
(
EnergyDen_rs
,
vTot_rs
,
den_rs
,
kinEnergyDen_RS
)
#ifdef CPP_LIBXC
#ifdef CPP_LIBXC
...
@@ -132,84 +125,3 @@ CONTAINS
...
@@ -132,84 +125,3 @@ CONTAINS
f_ik
(:,
ikpt
)
=
e_i
*
w_i
f_ik
(:,
ikpt
)
=
e_i
*
w_i
ENDDO
ENDDO
END
SUBROUTINE
calc_EnergyDen_auxillary_weights
END
SUBROUTINE
calc_EnergyDen_auxillary_weights
!SUBROUTINE transform_to_grid(input, noco, sym, stars, cell, den, atoms, sphhar, EnergyDen, vTot, den_RS, EnergyDen_RS, vTot_RS)
!USE m_types_potden
!USE m_types_setup
!USE m_types_xcpot_libxc
!USE m_types_xcpot
!USE m_juDFT_stop
!USE m_pw_tofrom_grid
!USE m_mt_tofrom_grid
!IMPLICIT NONE
!TYPE(t_potden), INTENT(in) :: den, EnergyDen, vTot
!TYPE(t_input), INTENT(in) :: input
!TYPE(t_noco), INTENT(in) :: noco
!TYPE(t_sym), INTENT(in) :: sym
!TYPE(t_stars), INTENT(in) :: stars
!TYPE(t_cell), INTENT(in) :: cell
!TYPE(t_atoms), INTENT(in) :: atoms
!TYPE(t_sphhar), INTENT(in) :: sphhar
!REAL(:,:), INTENT(out) :: den_RS, EnergyDen_RS, vTot_RS ! could be changed to a real-space type
!!local vars
!TYPE(t_xcpot_libxc) ::aux_xcpot
!TYPE(t_gradients) :: tmp_grad
!INTEGER, PARAMETER :: id_corr = 9, id_exch = 1
!INTEGER :: nsp, n
!!make some auxillary xcpot, that is not a GGA (we don't need gradients)
!CALL aux_xcpot%init(input%jspins, id_exch, id_corr, id_exch, id_corr)
!IF(aux_xcpot%vxc_is_gga()) CALL juDFT_error("aux_xcpot must not be GGA", &
!hint="choose id_corr and id_exch correctly")
!! interstitial part
!CALL init_pw_grid(aux_xcpot,stars,sym,cell)
!CALL pw_to_grid(aux_xcpot, input%jspins, noco%l_noco, stars, cell, den%pw, tmp_grad, den_RS%is)
!CALL pw_to_grid(aux_xcpot, input%jspins, noco%l_noco, stars, cell, EnergyDen%pw, tmp_grad, EnergyDen_RS%is)
!CALL pw_to_grid(aux_xcpot, input%jspins, noco%l_noco, stars, cell, vTot%pw, tmp_grad, vTot_RS%is)
!CALL finish_pw_grid()
!! muffin tins
!nsp=(atoms%lmaxd+1+MOD(atoms%lmaxd+1,2))*(2*atoms%lmaxd+1)
!CALL init_mt_grid(nsp,input%jspins,atoms,sphhar,aux_xcpot,sym)
!DO n = 1,atoms%ntype
!CALL mt_to_grid(aux_xcpot, input%jspins, atoms, sphhar, den%mt(:,0:,n,:), &
!nsp, n, tmp_grad, den_RS%mt)
!CALL mt_to_grid(aux_xcpot, input%jspins, atoms, sphhar, EnergyDen%mt(:,0:,n,:), &
!nsp, n, tmp_grad, EnergyDen_RS%mt)
!CALL mt_to_grid(aux_xcpot, input%jspins, atoms, sphhar, vTot%mt(:,0:,n,:), &
!nsp, n, tmp_grad, vTot_RS%mt)
!ENDDO
!CALL finish_mt_grid()
!END SUBROUTINE transform_to_grid
FUNCTION
subtract_RS
(
rs1
,
rs2
)
RESULT
(
rs_out
)
USE
m_types_xcpot
IMPLICIT
NONE
TYPE
(
t_RS_potden
),
INTENT
(
in
)
::
rs1
,
rs2
TYPE
(
t_RS_potden
)
::
rs_out
rs_out
%
is
=
rs1
%
is
-
rs2
%
is
rs_out
%
mt
=
rs1
%
mt
-
rs2
%
mt
END
FUNCTION
subtract_RS
FUNCTION
multiply_RS
(
rs1
,
rs2
)
RESULT
(
rs_out
)
USE
m_types_xcpot
IMPLICIT
NONE
TYPE
(
t_RS_potden
),
INTENT
(
in
)
::
rs1
,
rs2
TYPE
(
t_RS_potden
)
::
rs_out
rs_out
%
is
=
rs1
%
is
*
rs2
%
is
rs_out
%
mt
=
rs1
%
mt
*
rs2
%
mt
END
FUNCTION
multiply_RS
END
MODULE
m_metagga
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