comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-28 22:25:48 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

Correct size for W, KW, and MKW

Browse source
This commit is contained in:
Daniel Mejia-Rodriguez 2025-10-17 13:07:11 -07:00 • committed by edoapra
parent ffc53b74ae
commit 02b5b77afc
No known key found for this signature in database
GPG key ID: 9E6A0B70826967BA
2 changed files with 14 additions and 4 deletions
Download patch file Download diff file Expand all files Collapse all files

2
src/bsemol/bse_buildw.F
View file

@ -58,6 +58,8 @@ C
!Factorize dieletric matrix for further use
call dpftrf('n','l',nri,w,info)
if(info.ne.0)
& call errquit(pname//'Failed to decompose dielectric',info,0)
!Deallocate
deallocate(factor,stat=alloc)

16
src/bsemol/bse_davidson.F
View file

@ -101,9 +101,6 @@
$ ga_duplicate(g_x,g_s,'s').and.
$ ga_duplicate(g_x,g_ks,'ks').and.
$ ga_duplicate(g_x,g_mks,'mks').and.
$ ga_duplicate(g_x,g_w,'w').and.
$ ga_duplicate(g_x,g_kw,'kw').and.
$ ga_duplicate(g_x,g_mkw,'mkw').and.
$ ga_duplicate(g_x,g_trials,'trials')
if(.not.stat) call errquit('ga create failed',103,GA_ERR)
call ga_zero(g_y)
@ -111,10 +108,21 @@
call ga_zero(g_s)
call ga_zero(g_ks)
call ga_zero(g_mks)
call ga_zero(g_trials)
! W, K*W, and M*K*W are fixed to nroots columns
g_w = ga_create_handle()
call ga_set_data(g_w, 2, (/npoles, pars%nroots/), mt_dbl)
call ga_set_array_name(g_w, 'w')
call ga_set_tiled_irreg_proc_grid(g_w, int_mb(k_map),
$ (/pars%nblocks, 1/), (/ga_nnodes(), 1/))
stat = ga_allocate(g_w)
stat = stat .and. ga_duplicate(g_w, g_kw, 'kw') .and.
$ ga_duplicate(g_w, g_mkw, 'mkw')
if(.not.stat) call errquit('Could not allocate g_w', 0, GA_ERR)
call ga_zero(g_w)
call ga_zero(g_kw)
call ga_zero(g_mkw)
call ga_zero(g_trials)
g_wia = ga_create_handle()
call ga_set_data(g_wia,1,npoles,mt_dbl)