mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-12 22:53:29 +01:00
Fixed max memory detection
This commit is contained in:
parent
cea413b00a
commit
389db7b4cb
2
external/qp2-dependencies
vendored
2
external/qp2-dependencies
vendored
@ -1 +1 @@
|
||||
Subproject commit 242151e03d1d6bf042387226431d82d35845686a
|
||||
Subproject commit bc856147f6e626a6616b20344e5b8e3f30f44a92
|
@ -53,7 +53,7 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
|
||||
! call four_idx_novvvv
|
||||
call four_idx_novvvv_old
|
||||
else
|
||||
if (ao_num*ao_num*ao_num*ao_num*32.d-9 < dble(qp_max_mem)) then
|
||||
if (32.d-9*dble(ao_num)**4 < dble(qp_max_mem)) then
|
||||
call four_idx_dgemm
|
||||
else
|
||||
call add_integrals_to_map(full_ijkl_bitmask_4)
|
||||
@ -130,7 +130,6 @@ subroutine four_idx_dgemm
|
||||
real(integral_kind), allocatable :: buffer_value(:)
|
||||
size_buffer = min(ao_num*ao_num*ao_num,16000000)
|
||||
|
||||
print *, 'Storing'
|
||||
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l,buffer_value,buffer_i,n_integrals)
|
||||
allocate ( buffer_i(size_buffer), buffer_value(size_buffer) )
|
||||
|
||||
@ -164,7 +163,6 @@ subroutine four_idx_dgemm
|
||||
|
||||
deallocate (a1)
|
||||
|
||||
print *, 'Unique'
|
||||
call map_unique(mo_integrals_map)
|
||||
|
||||
integer*8 :: get_mo_map_size, mo_map_size
|
||||
|
Loading…
Reference in New Issue
Block a user