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Fixed problem of buffer size in MO transformation
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Anthony Scemama 2023-01-09 12:25:03 +01:00
parent 5911d134ef
commit a3dd019144
1 changed files with 1 additions and 1 deletions
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src/mo_two_e_ints/mo_bi_integrals.irp.f
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@ -247,7 +247,7 @@ subroutine add_integrals_to_map(mask_ijkl)
call wall_time(wall_1) call wall_time(wall_1)
size_buffer = min( (qp_max_mem/(nproc*5)),mo_num*mo_num*mo_num) size_buffer = min(mo_num*mo_num*mo_num,8000000)
print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+& print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+&
ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core' ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core'