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b2d7450011fec46bda0730bb76c567fcae2b50c6 to ba89d0062b3c22842622538425b019a636a78419
Commits on Source (2)
Increased decimal places of output results for validation
· 7b7f536a
Andrew Sunderland
authored
Jun 23, 2021
7b7f536a
Increased decimal places of output results for validation
· ba89d006
Andrew Sunderland
authored
Jun 23, 2021
ba89d006
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pfarm/gpu/src_mpi_gpu_atom/dist_mat.f90
View file @
ba89d006
...
...
@@ -174,8 +174,8 @@ contains
deallocate
(
work
,
iwork
,
stat
=
status
)
call
error_check
(
status
,
'sh_diag: deallocation error'
)
write
(
fo
,
'(/,a,i0,a,i0,a,5
g
14.
6
)'
)
' Mesh '
,
imesh
,
', Sector '
,
sect
,
': first five eigenvalues = '
,
evals
(
1
:
5
)
write
(
fo
,
'(a,i0,a,i0,a,5
g
14.
6
,/)'
)
' Mesh '
,
imesh
,
', Sector '
,
sect
,
': final five eigenvalues = '
,
evals
(
ny
-4
:
ny
)
write
(
fo
,
'(/,a,i0,a,i0,a,5
f
14.
4
)'
)
' Mesh '
,
imesh
,
', Sector '
,
sect
,
': first five eigenvalues = '
,
evals
(
1
:
5
)
write
(
fo
,
'(a,i0,a,i0,a,5
f
14.
4
,/)'
)
' Mesh '
,
imesh
,
', Sector '
,
sect
,
': final five eigenvalues = '
,
evals
(
ny
-4
:
ny
)
z
=
a
evecs
:
do
ii
=
1
,
ny
! normalize eigenvectors
...
...
pfarm/gpu/src_mpi_gpu_mol/dist_mat.f90
View file @
ba89d006
...
...
@@ -174,8 +174,8 @@ contains
deallocate
(
work
,
iwork
,
stat
=
status
)
call
error_check
(
status
,
'sh_diag: deallocation error'
)
write
(
fo
,
'(/,a,i0,a,i0,a,5
g
14.
6
)'
)
' Mesh '
,
imesh
,
', Sector '
,
sect
,
': first five eigenvalues = '
,
evals
(
1
:
5
)
write
(
fo
,
'(a,i0,a,i0,a,5
g
14.
6
,/)'
)
' Mesh '
,
imesh
,
', Sector '
,
sect
,
': final five eigenvalues = '
,
evals
(
ny
-4
:
ny
)
write
(
fo
,
'(/,a,i0,a,i0,a,5
f
14.
4
)'
)
' Mesh '
,
imesh
,
', Sector '
,
sect
,
': first five eigenvalues = '
,
evals
(
1
:
5
)
write
(
fo
,
'(a,i0,a,i0,a,5
f
14.
4
,/)'
)
' Mesh '
,
imesh
,
', Sector '
,
sect
,
': final five eigenvalues = '
,
evals
(
ny
-4
:
ny
)
z
=
a
evecs
:
do
ii
=
1
,
ny
! normalize eigenvectors
...
...