Siesta

Merge lp:~nickpapior/siesta/4.1-nl-fix into lp:~albertog/siesta/4.1-nl

  1. 4.1-nl-fix
  2. Merge into 4.1-nl
Proposed by Nick Papior
Status: Merged
Approved by: Alberto Garcia
Approved revision: 589
Merged at revision: 590
Proposed branch: lp:~nickpapior/siesta/4.1-nl-fix
Merge into: lp:~albertog/siesta/4.1-nl
Diff against target: 48 lines (+8/-6)
3 files modified
Src/atomlist.f (+3/-3)
Src/hsparse.F (+4/-2)
version.info (+1/-1)
To merge this branch: bzr merge lp:~nickpapior/siesta/4.1-nl-fix
Reviewer Review Type Date Requested Status
Alberto Garcia Approve
Review via email: mp+309994@code.launchpad.net

Description of the change

Fixed variable allocation and initialization of the new array holding KB projector information on the local node.

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Revision history for this message
Alberto Garcia (albertog) wrote :

OK

review: Approve

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1=== modified file 'Src/atomlist.f'
2--- Src/atomlist.f 2016-10-10 15:22:12 +0000
3+++ Src/atomlist.f 2016-11-03 18:59:47 +0000
4@@ -106,7 +106,7 @@
5 call re_alloc( qa, 1, na_u, 'qa', 'atomlist' )
6 call re_alloc(xa_last,1,3,1,na_u,'xa_last','atomlist')
7 call re_alloc( amass, 1, na_u, 'amass', 'atomlist' )
8- call re_alloc( in_kb_orb_u_range, 1, na_u, 'amass', 'atomlist' )
9+ call re_alloc( in_kb_orb_u_range, 1, na_u, 'in_kb', 'atomlist' )
10 !
11 ! Find number of orbitals and KB projectors in cell
12 !
13@@ -239,8 +239,8 @@
14 call re_alloc( iza, 1, na, 'iza', 'atomlist', .true. )
15 call re_alloc( lastkb, 0, na, 'lastkb', 'atomlist', .true. )
16 call re_alloc( lasto, 0, na, 'lasto', 'atomlist', .true. )
17- call re_alloc( in_kb_orb_u_range, 0, na,
18- $ 'lasto', 'atomlist', .true. )
19+ call re_alloc( in_kb_orb_u_range, 1, na,
20+ $ 'in_kb', 'atomlist', .true. )
21 call re_alloc( qa, 1, na, 'qa', 'atomlist', .true. )
22 call re_alloc( xa, 1, 3, 1, na, 'xa', 'atomlist', .true. )
23 call re_alloc(xa_last, 1,3, 1,na, 'xa_last', 'superc',
24
25=== modified file 'Src/hsparse.F'
26--- Src/hsparse.F 2016-10-10 15:22:12 +0000
27+++ Src/hsparse.F 2016-11-03 18:59:47 +0000
28@@ -211,9 +211,11 @@
29 do io = 1,no
30 conect(io) = .false.
31 listhtmp(io) = 0
32- in_kb_orb_u_range(ka) = .false.
33 enddo
34-
35+ do ia = 1 , na
36+ in_kb_orb_u_range(ia) = .false.
37+ end do
38+
39 folding = .false.
40
41 C------------------------------------C
42
43=== modified file 'version.info'
44--- version.info 2016-10-10 15:22:12 +0000
45+++ version.info 2016-11-03 18:59:47 +0000
46@@ -1,2 +1,2 @@
47-siesta-4.1--587--nl-1
48+siesta-4.1--587--nl-1--nrp-1
49

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