comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-27 13:45:27 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

mp2_copyback by default for better scaling

Browse source
This commit is contained in:
edoapra 2022-12-02 14:16:08 -08:00
parent 1dd185423e
commit f502dccafe
No known key found for this signature in database
GPG key ID: 79CA3F28FF1B91CE
1 changed files with 3 additions and 17 deletions
Download patch file Download diff file Expand all files Collapse all files

20
src/mp2_grad/mp2_back_transform.F
View file

@ -55,7 +55,8 @@ c
integer l_c_t, k_c_t
integer l_act, k_act, l_actsh, k_actsh
integer twopdmunit
integer junk, ninseg, ierr, i, j, ish, ishlo, ishhi, shmax, tdim
integer junk(2), ninseg, ierr, i, j, ish, ishlo, ishhi, shmax,
t tdim
integer nsh, natoms, nactive, nblock
c
integer k_scr, l_scr, k_lab, l_lab, k_eri, l_eri, leneri, lenscr
@ -475,7 +476,7 @@ c
end do ! End of a
call ga_sync()
if (.not. rtdb_get(rtdb, 'mp2:copyback', mt_log, 1, mp2cpybck))
$ mp2cpybck=.false.
$ mp2cpybck=.true.
if(mp2cpybck) then
call mp2_copyback(g_buf,g_buf_trans)
@ -1158,27 +1159,12 @@ c check for boundaries of buff()
write(6,*) ga_nodeid(),' i_1.gt.ihi ',i_1,ihi
call errquit(' mp2copybck: i boundary passed ',0,0)
endif
#if 0
call ga_get(g_a_trans,i_0,i_1,
A jlo,jhi,buff(i_0,jlo),i_ld)
#else
call ga_get(g_a_trans,i_0,i_1,
A jlo,jhi,buff,i_ld)
call ga_put(g_a, i_0, i_1, jlo, jhi, buff, i_ld)
#endif
enddo
endif
c everybody needs to have the buffer filled
call ga_sync()
cold if(dowork) call ga_put(g_a, ilo, ihi, jlo, jhi, buff, ihi-ilo+1)
call ga_sync()
#if 0
call ga_sync()
tr=ga_ddot(g_a,g_a)
tr_tr=ga_ddot(g_a_trans,g_a_trans)
if(abs(tr-tr_tr).gt.1d-6)then
if(ga_nodeid().eq.0)write(6,*) 'tr ',tr,' tr_tr ',tr_tr
endif
#endif
return
end