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elsi-interface
elsi-interface
Commit 496f91b1 authored by Victor Yu's avatar Victor Yu
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Get new unit for opening files 

Fixes #43
parent 7f96b0ee
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Showing with 83 additions and 37 deletions
CHANGELOG.md
View file @ 496f91b1
......@@ -9,19 +9,19 @@
* Updated redistributed ELPA source code to version 2020.05.001, which supports
single precision calculations, autotuning of runtime parameters, and (NVIDIA)
GPU acceleration.
* The updated ELPA code can not be compiled with the NAG Fortran compiler, due
to the use of GNU extentions in ELPA.
### PEXSI
* AAA method has become the default pole expansion method in PEXSI.
* Increased default number of poles from 20 to 30.
* Improved accuracy of pole expansion based on minimax approximation.
* Improved accuracy of pole expansion based on minimax rational approximation.
* Updated redistributed (PT-)SCOTCH source code to version 6.0.9.
### SLEPc-SIPs
* Interface compatible with PETSc 3.13 and SLEPc 3.13.
### Known issues
* The ELPA code can not be compiled with the NAG Fortran compiler, due to the
use of GNU extentions in ELPA.
* ELPA AVX kernels cannot be built with the PGI compiler suite due to incomplete
support of AVX intrinsics in PGI.
* Depending on the choice of k-points, the complex PEXSI solver may randomly
......
CMakeLists.txt
View file @ 496f91b1
......@@ -7,7 +7,7 @@ SET(elsi_URL "http://elsi-interchange.org")
SET(elsi_EMAIL "elsi-team@duke.edu")
SET(elsi_LICENSE "BSD 3")
SET(elsi_DESCRIPTION "Electronic Structure Infrastructure")
SET(elsi_DATESTAMP "20200525")
SET(elsi_DATESTAMP "20200527")
### CMake modules ###
LIST(APPEND CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}/cmake)
......
src/elsi_input.f90
View file @ 496f91b1
......@@ -11,6 +11,7 @@ module ELSI_INPUT
use ELSI_DATATYPE, only: elsi_handle,elsi_basic_t
use ELSI_MPI, only: elsi_stop
use ELSI_OUTPUT, only: elsi_get_unit
use ELSI_PRECISION, only: r8,i4
use ELSI_SET, only: elsi_set_output,elsi_set_output_log,elsi_set_zero_def,&
elsi_set_sparsity_mask,elsi_set_illcond_check,elsi_set_illcond_tol,&
......@@ -48,6 +49,7 @@ subroutine elsi_set_input_file(eh,f_name)
integer(kind=i4) :: i
integer(kind=i4) :: ierr
integer(kind=i4) :: val_i4
integer(kind=i4) :: f_unit
logical :: kwd_found
character(len=200) :: msg
character(len=20) :: kwd
......@@ -57,7 +59,9 @@ subroutine elsi_set_input_file(eh,f_name)
call elsi_check_init(eh%bh,eh%handle_init,caller)
open(313,file=f_name,status="old",iostat=ierr)
call elsi_get_unit(f_unit)
open(f_unit,file=f_name,status="old",iostat=ierr)
if(ierr /= 0) then
write(msg,"(2A)") "Failed to open input file ",trim(f_name)
......@@ -66,7 +70,7 @@ subroutine elsi_set_input_file(eh,f_name)
do
! Read in a line
read(313,"(A)",iostat=ierr) msg
read(f_unit,"(A)",iostat=ierr) msg
if(ierr < 0) then
! EOF
......@@ -290,7 +294,7 @@ subroutine elsi_set_input_file(eh,f_name)
end select
end do
close(313)
close(f_unit)
end subroutine
......
src/elsi_output.f90
View file @ 496f91b1
......@@ -27,6 +27,7 @@ module ELSI_OUTPUT
public :: elsi_say
public :: elsi_add_log
public :: elsi_get_time
public :: elsi_get_unit
public :: fjson_close_file
public :: fjson_finish_array
public :: fjson_get_datetime_rfc3339
......@@ -68,12 +69,15 @@ subroutine elsi_add_log(ph,bh,jh,dt0,t0,caller)
real(kind=r8) :: t1
integer(kind=i4) :: solver_use
integer(kind=i4) :: f_unit
character(len=20) :: solver_tag
character(len=29) :: dt_record
if(bh%print_json > 0) then
if(.not. bh%json_init) then
call fjson_open_file(jh,66,"elsi_log.json")
call elsi_get_unit(f_unit)
call fjson_open_file(jh,f_unit,"elsi_log.json")
call fjson_start_array(jh)
bh%json_init = .true.
......@@ -596,4 +600,28 @@ subroutine elsi_get_time(wtime)
end subroutine
!>
!! Find an unused unit.
!!
subroutine elsi_get_unit(new_unit)
implicit none
integer(kind=i4), intent(out) :: new_unit
integer(kind=i4) :: iu
logical :: is_open
do iu = 100,9999
inquire(iu,opened=is_open)
if(.not. is_open) then
exit
end if
end do
new_unit = iu
end subroutine
end module ELSI_OUTPUT
src/elsi_pexsi.f90
View file @ 496f91b1
......@@ -334,7 +334,6 @@ subroutine elsi_solve_pexsi_real(ph,bh,row_ind,col_ptr,ne_vec,ham,ovlp,dm)
else
ph%pexsi_options%muMin0 = shifts(aux_min)
ph%pexsi_options%muMax0 = shifts(aux_max)
mu_range = ph%pexsi_options%muMax0-ph%pexsi_options%muMin0
end if
end do
......@@ -810,7 +809,6 @@ subroutine elsi_solve_pexsi_cmplx(ph,bh,row_ind,col_ptr,ne_vec,ham,ovlp,dm)
else
ph%pexsi_options%muMin0 = shifts(aux_min)
ph%pexsi_options%muMax0 = shifts(aux_max)
mu_range = ph%pexsi_options%muMax0-ph%pexsi_options%muMin0
end if
end do
......
src/elsi_rw.f90
View file @ 496f91b1
......@@ -17,6 +17,7 @@ module ELSI_RW
use ELSI_MPI, only: elsi_stop,MPI_SUM,MPI_REAL8,MPI_COMPLEX16,MPI_INTEGER4,&
MPI_MODE_RDONLY,MPI_MODE_WRONLY,MPI_MODE_CREATE,MPI_INFO_NULL,&
MPI_STATUS_IGNORE
use ELSI_OUTPUT, only: elsi_get_unit
use ELSI_PRECISION, only: r8,i4,i8
use ELSI_REDIST, only: elsi_blacs_to_mask,elsi_blacs_to_sips_hs_dim,&
elsi_blacs_to_sips_hs,elsi_sips_to_blacs_dm
......@@ -1425,6 +1426,7 @@ subroutine elsi_read_mat_dim_sp(rwh,f_name,n_electron,n_basis,n_lrow,n_lcol)
integer(kind=i4), intent(out) :: n_lcol !< Local number of columns
integer(kind=i4) :: header(HEADER_SIZE)
integer(kind=i4) :: f_unit
integer(kind=i8) :: offset
integer(kind=i8) :: ierr
character(len=200) :: msg
......@@ -1432,7 +1434,9 @@ subroutine elsi_read_mat_dim_sp(rwh,f_name,n_electron,n_basis,n_lrow,n_lcol)
character(len=*), parameter :: caller = "elsi_read_mat_dim_sp"
! Open file
open(99,file=f_name,access="stream",form="unformatted",status="old",&
call elsi_get_unit(f_unit)
open(f_unit,file=f_name,access="stream",form="unformatted",status="old",&
iostat=ierr)
if(ierr /= 0) then
......@@ -1443,9 +1447,9 @@ subroutine elsi_read_mat_dim_sp(rwh,f_name,n_electron,n_basis,n_lrow,n_lcol)
! Read header
offset = 1
read(unit=99,pos=offset) header
read(f_unit,pos=offset) header
close(unit=99)
close(f_unit)
n_basis = header(4)
n_electron = real(header(5),kind=r8)
......@@ -1475,6 +1479,7 @@ subroutine elsi_read_mat_sp_real(rwh,f_name,mat)
integer(kind=i4) :: i
integer(kind=i4) :: j
integer(kind=i4) :: this_nnz
integer(kind=i4) :: f_unit
integer(kind=i8) :: offset
integer(kind=i8) :: ierr
character(len=200) :: msg
......@@ -1486,7 +1491,9 @@ subroutine elsi_read_mat_sp_real(rwh,f_name,mat)
character(len=*), parameter :: caller = "elsi_read_mat_sp_real"
! Open file
open(99,file=f_name,access="stream",form="unformatted",status="old",&
call elsi_get_unit(f_unit)
open(f_unit,file=f_name,access="stream",form="unformatted",status="old",&
iostat=ierr)
if(ierr /= 0) then
......@@ -1497,7 +1504,7 @@ subroutine elsi_read_mat_sp_real(rwh,f_name,mat)
! Read header
offset = 1
read(unit=99,pos=offset) header
read(f_unit,pos=offset) header
rwh%bh%nnz_g = header(6)
rwh%bh%nnz_l_sp = header(6)
......@@ -1508,7 +1515,7 @@ subroutine elsi_read_mat_sp_real(rwh,f_name,mat)
! Read column pointer
offset = int(1,kind=i8)+HEADER_SIZE*4
read(unit=99,pos=offset) col_ptr(1:rwh%bh%n_lcol_sp)
read(f_unit,pos=offset) col_ptr(1:rwh%bh%n_lcol_sp)
col_ptr(rwh%bh%n_lcol_sp+1) = rwh%bh%nnz_g+1
......@@ -1517,17 +1524,17 @@ subroutine elsi_read_mat_sp_real(rwh,f_name,mat)
! Read row index
offset = int(1,kind=i8)+HEADER_SIZE*4+rwh%n_basis*4
read(unit=99,pos=offset) row_ind
read(f_unit,pos=offset) row_ind
! Read nonzero value
offset = int(1,kind=i8)+HEADER_SIZE*4+rwh%n_basis*4+rwh%bh%nnz_g*4
call elsi_allocate(rwh%bh,nnz_val,rwh%bh%nnz_l_sp,"nnz_val",caller)
read(unit=99,pos=offset) nnz_val
read(f_unit,pos=offset) nnz_val
! Close file
close(unit=99)
close(f_unit)
! Convert to dense
mat(:,:) = 0.0_r8
......@@ -1565,6 +1572,7 @@ subroutine elsi_read_mat_sp_cmplx(rwh,f_name,mat)
integer(kind=i4) :: i
integer(kind=i4) :: j
integer(kind=i4) :: this_nnz
integer(kind=i4) :: f_unit
integer(kind=i8) :: offset
integer(kind=i8) :: ierr
character(len=200) :: msg
......@@ -1576,7 +1584,9 @@ subroutine elsi_read_mat_sp_cmplx(rwh,f_name,mat)
character(len=*), parameter :: caller = "elsi_read_mat_sp_cmplx"
! Open file
open(99,file=f_name,access="stream",form="unformatted",status="old",&
call elsi_get_unit(f_unit)
open(f_unit,file=f_name,access="stream",form="unformatted",status="old",&
iostat=ierr)
if(ierr /= 0) then
......@@ -1587,7 +1597,7 @@ subroutine elsi_read_mat_sp_cmplx(rwh,f_name,mat)
! Read header
offset = 1
read(unit=99,pos=offset) header
read(f_unit,pos=offset) header
rwh%bh%nnz_g = header(6)
rwh%bh%nnz_l_sp = header(6)
......@@ -1598,7 +1608,7 @@ subroutine elsi_read_mat_sp_cmplx(rwh,f_name,mat)
! Read column pointer
offset = int(1,kind=i8)+HEADER_SIZE*4
read(unit=99,pos=offset) col_ptr(1:rwh%bh%n_lcol_sp)
read(f_unit,pos=offset) col_ptr(1:rwh%bh%n_lcol_sp)
col_ptr(rwh%bh%n_lcol_sp+1) = rwh%bh%nnz_g+1
......@@ -1607,17 +1617,17 @@ subroutine elsi_read_mat_sp_cmplx(rwh,f_name,mat)
! Read row index
offset = int(1,kind=i8)+HEADER_SIZE*4+rwh%n_basis*4
read(unit=99,pos=offset) row_ind
read(f_unit,pos=offset) row_ind
! Read nonzero value
offset = int(1,kind=i8)+HEADER_SIZE*4+rwh%n_basis*4+rwh%bh%nnz_g*4
call elsi_allocate(rwh%bh,nnz_val,rwh%bh%nnz_l_sp,"nnz_val",caller)
read(unit=99,pos=offset) nnz_val
read(f_unit,pos=offset) nnz_val
! Close file
close(unit=99)
close(f_unit)
! Convert to dense
mat(:,:) = (0.0_r8,0.0_r8)
......@@ -1656,6 +1666,7 @@ subroutine elsi_write_mat_sp_real(rwh,f_name,mat)
integer(kind=i4) :: j
integer(kind=i4) :: this_nnz
integer(kind=i4) :: nnz_g
integer(kind=i4) :: f_unit
integer(kind=i8) :: offset
integer(kind=i8) :: ierr
character(len=200) :: msg
......@@ -1693,7 +1704,9 @@ subroutine elsi_write_mat_sp_real(rwh,f_name,mat)
end do
! Open file
open(99,file=f_name,access="stream",form="unformatted",iostat=ierr)
call elsi_get_unit(f_unit)
open(f_unit,file=f_name,access="stream",form="unformatted",iostat=ierr)
if(ierr /= 0) then
write(msg,"(2A)") "Failed to open file ",trim(f_name)
......@@ -1711,25 +1724,25 @@ subroutine elsi_write_mat_sp_real(rwh,f_name,mat)
header(9:16) = rwh%header_user
offset = 1
write(unit=99,pos=offset) header
write(f_unit,pos=offset) header
! Write column pointer
offset = int(1,kind=i8)+HEADER_SIZE*4
write(unit=99,pos=offset) col_ptr(1:rwh%n_basis)
write(f_unit,pos=offset) col_ptr(1:rwh%n_basis)
! Write row index
offset = int(1,kind=i8)+HEADER_SIZE*4+rwh%n_basis*4
write(unit=99,pos=offset) row_ind
write(f_unit,pos=offset) row_ind
! Write nonzero value
offset = int(1,kind=i8)+HEADER_SIZE*4+rwh%n_basis*4+nnz_g*4
write(unit=99,pos=offset) nnz_val
write(f_unit,pos=offset) nnz_val
! Close file
close(unit=99)
close(f_unit)
call elsi_deallocate(rwh%bh,col_ptr,"col_ptr")
call elsi_deallocate(rwh%bh,row_ind,"row_ind")
......@@ -1754,6 +1767,7 @@ subroutine elsi_write_mat_sp_cmplx(rwh,f_name,mat)
integer(kind=i4) :: j
integer(kind=i4) :: this_nnz
integer(kind=i4) :: nnz_g
integer(kind=i4) :: f_unit
integer(kind=i8) :: offset
integer(kind=i8) :: ierr
character(len=200) :: msg
......@@ -1791,7 +1805,9 @@ subroutine elsi_write_mat_sp_cmplx(rwh,f_name,mat)
end do
! Open file
open(99,file=f_name,access="stream",form="unformatted",iostat=ierr)
call elsi_get_unit(f_unit)
open(f_unit,file=f_name,access="stream",form="unformatted",iostat=ierr)
if(ierr /= 0) then
write(msg,"(2A)") "Failed to open file ",trim(f_name)
......@@ -1809,25 +1825,25 @@ subroutine elsi_write_mat_sp_cmplx(rwh,f_name,mat)
header(9:16) = rwh%header_user
offset = 1
write(unit=99,pos=offset) header
write(f_unit,pos=offset) header
! Write column pointer
offset = int(1,kind=i8)+HEADER_SIZE*4
write(unit=99,pos=offset) col_ptr(1:rwh%n_basis)
write(f_unit,pos=offset) col_ptr(1:rwh%n_basis)
! Write row index
offset = int(1,kind=i8)+HEADER_SIZE*4+rwh%n_basis*4
write(unit=99,pos=offset) row_ind
write(f_unit,pos=offset) row_ind
! Write nonzero value
offset = int(1,kind=i8)+HEADER_SIZE*4+rwh%n_basis*4+nnz_g*4
write(unit=99,pos=offset) nnz_val
write(f_unit,pos=offset) nnz_val
! Close file
close(unit=99)
close(f_unit)
call elsi_deallocate(rwh%bh,col_ptr,"col_ptr")
call elsi_deallocate(rwh%bh,row_ind,"row_ind")
......
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