LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2025-01-05 09:58:42 +01:00
Code Releases Activity

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

Browse Source
This commit is contained in:
Anthony Scemama 2024-10-17 19:29:47 +02:00
parent 48b4a8d1e2
commit fda1d77d9d
1 changed files with 3 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
src/mo_two_e_ints/mo_bi_integrals.irp.f
View File

@ -70,6 +70,9 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
else else
call add_integrals_to_map(full_ijkl_bitmask_4) call add_integrals_to_map(full_ijkl_bitmask_4)
endif endif
integer*8 :: get_mo_map_size, mo_map_size
mo_map_size = get_mo_map_size()
double precision, external :: map_mb double precision, external :: map_mb
print*,'Molecular integrals provided:' print*,'Molecular integrals provided:'
print*,' Size of MO map ', map_mb(mo_integrals_map) ,'MB' print*,' Size of MO map ', map_mb(mo_integrals_map) ,'MB'
@ -79,9 +82,6 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
call wall_time(wall_2) call wall_time(wall_2)
call cpu_time(cpu_2) call cpu_time(cpu_2)
integer*8 :: get_mo_map_size, mo_map_size
mo_map_size = get_mo_map_size()
print*,' cpu time :',cpu_2 - cpu_1, 's' print*,' cpu time :',cpu_2 - cpu_1, 's'
print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')' print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')'