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west-public
West
Commits
feb559f3
Commit
feb559f3
authored
Sep 28, 2019
by
Marco Govoni
Browse files
Switched to apply_operator
parent
ce47a54e
Changes
1
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Inline
Side-by-side
Wstat/davidson_diago.f90
View file @
feb559f3
...
...
@@ -53,7 +53,6 @@ SUBROUTINE davidson_diago_gamma ( )
USE
wstat_tools
,
ONLY
:
diagox
,
serial_diagox
,
build_hr
,
symm_hr_distr
,
redistribute_vr_distr
,&
&
update_with_vr_distr
,
refresh_with_vr_distr
USE
types_coulomb
,
ONLY
:
pot3D
USE
dfpt_module
,
ONLY
:
dfpt
!
IMPLICIT
NONE
!
...
...
@@ -193,7 +192,7 @@ SUBROUTINE davidson_diago_gamma ( )
ENDDO
!
pccg_res_tr2
=
-1._DP
CALL
dfpt
(
mloc
,
dvg
(
1
,
mstart
),
dng
(
1
,
mstart
),
pccg_res_tr2
)
CALL
apply_operator
(
mloc
,
dvg
(
1
,
mstart
),
dng
(
1
,
mstart
),
pccg_res_tr2
)
dav_iter
=
-1
CALL
wstat_restart_write
(
dav_iter
,
notcnv
,
nbase
,
ew
,
hr_distr
,
vr_distr
)
!
...
...
@@ -230,7 +229,7 @@ SUBROUTINE davidson_diago_gamma ( )
ENDDO
!
pccg_res_tr2
=
MIN
(
0.01_DP
,
1000000._DP
*
tr2_dfpt
)
CALL
dfpt
(
mloc
,
dvg
(
1
,
mstart
),
dng
(
1
,
mstart
),
pccg_res_tr2
)
CALL
apply_operator
(
mloc
,
dvg
(
1
,
mstart
),
dng
(
1
,
mstart
),
pccg_res_tr2
)
!
! </ EXTRA STEP >
!
...
...
@@ -325,7 +324,7 @@ SUBROUTINE davidson_diago_gamma ( )
! Apply operator with DFPT
!
pccg_res_tr2
=
tr2_dfpt
CALL
dfpt
(
mloc
,
dvg
(
1
,
mstart
),
dng
(
1
,
mstart
),
pccg_res_tr2
)
CALL
apply_operator
(
mloc
,
dvg
(
1
,
mstart
),
dng
(
1
,
mstart
),
pccg_res_tr2
)
!
! ... update the reduced hamiltonian
!
...
...
@@ -473,7 +472,6 @@ SUBROUTINE davidson_diago_k ( )
&
update_with_vr_distr
,
refresh_with_vr_distr
USE
types_bz_grid
,
ONLY
:
q_grid
USE
types_coulomb
,
ONLY
:
pot3D
USE
dfpt_module
,
ONLY
:
dfpt
!
IMPLICIT
NONE
!
...
...
@@ -666,7 +664,7 @@ SUBROUTINE davidson_diago_k ( )
!
pccg_res_tr2
=
-1._DP
!
CALL
dfpt
(
mloc
,
dvg
(
1
,
mstart
),
dng
(
1
,
mstart
),
pccg_res_tr2
,
iq
)
CALL
apply_operator
(
mloc
,
dvg
(
1
,
mstart
),
dng
(
1
,
mstart
),
pccg_res_tr2
,
iq
)
dav_iter
=
-1
CALL
wstat_restart_write
(
dav_iter
,
notcnv
,
nbase
,
ew
,
hr_distr
,
vr_distr
,
iq
)
!
...
...
@@ -706,7 +704,7 @@ SUBROUTINE davidson_diago_k ( )
!
pccg_res_tr2
=
MIN
(
0.01_DP
,
1000000._DP
*
tr2_dfpt
)
!
CALL
dfpt
(
mloc
,
dvg
(
1
,
mstart
),
dng
(
1
,
mstart
),
pccg_res_tr2
,
iq
)
CALL
apply_operator
(
mloc
,
dvg
(
1
,
mstart
),
dng
(
1
,
mstart
),
pccg_res_tr2
,
iq
)
!
! </ EXTRA STEP >
!
...
...
@@ -802,7 +800,7 @@ SUBROUTINE davidson_diago_k ( )
!
pccg_res_tr2
=
tr2_dfpt
!
CALL
dfpt
(
mloc
,
dvg
(
1
,
mstart
),
dng
(
1
,
mstart
),
pccg_res_tr2
,
iq
)
CALL
apply_operator
(
mloc
,
dvg
(
1
,
mstart
),
dng
(
1
,
mstart
),
pccg_res_tr2
,
iq
)
!
! ... update the reduced hamiltonian
!
...
...
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