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Electronic Structure Library
elsi-interface
Commits
af9876cb
Commit
af9876cb
authored
Mar 13, 2018
by
Simoes Brambila, Danilo (brambila)
Browse files
libOMM now also calls the ELPA API
parent
bf2bb8b5
Changes
2
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src/ELSI/src/elsi_aeo.f90
View file @
af9876cb
...
...
@@ -25,6 +25,7 @@ module ELSI_ELPA
private
public
::
elsi_get_elpa_comms
public
::
elsi_set_elpa_default
public
::
elsi_compute_occ_elpa
public
::
elsi_compute_dm_elpa_real
...
...
@@ -44,8 +45,10 @@ contains
!! This routine is obsolete in ELPA 2017.11
!! This routine gets the row and column communicators for ELPA.
!!
!subroutine elsi_get_elpa_comms(e_h)
subroutine
elsi_get_elpa_comms
(
e_h
)
type
(
elsi_handle
),
intent
(
inout
)
::
e_h
end
subroutine
!>
!! This routine computes the chemical potential and occupation numbers.
!!
...
...
src/ELSI/src/elsi_setup.f90
View file @
af9876cb
...
...
@@ -17,7 +17,7 @@ module ELSI_SETUP
SOLVER_TIMINGS_FILE_DEFAULT
use
ELSI_DATATYPE
,
only
:
elsi_handle
use
ELSI_DMP
,
only
:
elsi_set_dmp_default
use
ELSI_ELPA
,
only
:
elsi_set_elpa_default
!
,elsi_get_elpa_comms
use
ELSI_ELPA
,
only
:
elsi_set_elpa_default
,
elsi_get_elpa_comms
use
ELSI_IO
,
only
:
elsi_print_handle_summary
,
elsi_say
,&
elsi_say_setting
,
elsi_init_file_io
,&
elsi_reset_file_io_handle
,
append_string
,&
...
...
@@ -283,7 +283,7 @@ subroutine elsi_set_blacs(e_h,blacs_ctxt,block_size)
e_h
%
blk_col
,
0
,
0
,
e_h
%
blacs_ctxt
,
max
(
1
,
e_h
%
n_lrow
),
ierr
)
! Get ELPA communicators
!
call elsi_get_elpa_comms(e_h)
call
elsi_get_elpa_comms
(
e_h
)
! Create global-local mapping
call
elsi_allocate
(
e_h
,
e_h
%
loc_row
,
e_h
%
n_basis
,
"loc_row"
,
caller
)
...
...
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