LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 03:23:29 +01:00
Code Releases Activity

Fixed max memory detection

Browse Source
This commit is contained in:
Anthony Scemama 2022-06-10 12:11:08 +02:00
parent cea413b00a
commit 389db7b4cb
2 changed files with 2 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
external/qp2-dependencies vendored

@ -1 +1 @@
Subproject commit 242151e03d1d6bf042387226431d82d35845686a Subproject commit bc856147f6e626a6616b20344e5b8e3f30f44a92

4
src/mo_two_e_ints/mo_bi_integrals.irp.f
View File

@ -53,7 +53,7 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
! call four_idx_novvvv ! call four_idx_novvvv
call four_idx_novvvv_old call four_idx_novvvv_old
else 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 call four_idx_dgemm
else else
call add_integrals_to_map(full_ijkl_bitmask_4) call add_integrals_to_map(full_ijkl_bitmask_4)
@ -130,7 +130,6 @@ subroutine four_idx_dgemm
real(integral_kind), allocatable :: buffer_value(:) real(integral_kind), allocatable :: buffer_value(:)
size_buffer = min(ao_num*ao_num*ao_num,16000000) size_buffer = min(ao_num*ao_num*ao_num,16000000)
print *, 'Storing'
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l,buffer_value,buffer_i,n_integrals) !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l,buffer_value,buffer_i,n_integrals)
allocate ( buffer_i(size_buffer), buffer_value(size_buffer) ) allocate ( buffer_i(size_buffer), buffer_value(size_buffer) )
@ -164,7 +163,6 @@ subroutine four_idx_dgemm
deallocate (a1) deallocate (a1)
print *, 'Unique'
call map_unique(mo_integrals_map) call map_unique(mo_integrals_map)
integer*8 :: get_mo_map_size, mo_map_size integer*8 :: get_mo_map_size, mo_map_size