LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 19:43:32 +01:00
Code Releases Activity

rank_max
Some checks failed
continuous-integration/drone/push Build is failing
Details

Browse Source
This commit is contained in:
Anthony Scemama 2024-07-29 16:15:48 +02:00
parent cb8bef2ecd
commit edf3a27534
1 changed files with 4 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
src/ao_two_e_ints/cholesky.irp.f
View File

@ -174,8 +174,11 @@ END_PROVIDER
np = int(np8,4) np = int(np8,4)
if (np <= 0) stop 'np<=0' if (np <= 0) stop 'np<=0'
! rank_max = min(np,20*elec_num*elec_num)
rank_max = np rank_max = np
! Avoid too large arrays when there are many electrons
if (elec_num > 10) then
rank_max = min(np,20*elec_num*elec_num)
endif
call mmap(trim(ezfio_work_dir)//'cholesky_ao_tmp', (/ ndim8, rank_max /), 8, fd(1), .False., .True., c_pointer(1)) call mmap(trim(ezfio_work_dir)//'cholesky_ao_tmp', (/ ndim8, rank_max /), 8, fd(1), .False., .True., c_pointer(1))
call c_f_pointer(c_pointer(1), L, (/ ndim8, rank_max /)) call c_f_pointer(c_pointer(1), L, (/ ndim8, rank_max /))