LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 03:53:29 +01:00
Code Releases Activity

Minor changes in Cholesky

Browse Source
This commit is contained in:
Anthony Scemama 2024-07-03 14:52:11 +02:00
parent 6dfa8f8b32
commit cc09f8c61a
3 changed files with 7 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
src/ao_two_e_ints/cholesky.irp.f
View File

@ -158,9 +158,9 @@ END_PROVIDER
Lset(np8) = p8 Lset(np8) = p8
endif endif
enddo enddo
np = np8 if (np8 > ndim8) stop 'np>ndim8'
np = int(np8,4)
if (np <= 0) stop 'np<=0' if (np <= 0) stop 'np<=0'
if (np > ndim8) stop 'np>ndim8'
rank_max = min(np,20*elec_num*elec_num) rank_max = min(np,20*elec_num*elec_num)
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))
@ -431,7 +431,7 @@ END_PROVIDER
Lset(np8) = p8 Lset(np8) = p8
endif endif
enddo enddo
np = np8 np = int(np8,4)
enddo enddo

2
src/mo_two_e_ints/map_integrals.irp.f
View File

@ -40,7 +40,7 @@ end
! Min and max values of the MOs for which the integrals are in the cache ! Min and max values of the MOs for which the integrals are in the cache
END_DOC END_DOC
mo_integrals_cache_size = 2_8**mo_integrals_cache_shift mo_integrals_cache_size = 2**mo_integrals_cache_shift
mo_integrals_cache_min = max(1,elec_alpha_num - (mo_integrals_cache_size/2 - 1) ) mo_integrals_cache_min = max(1,elec_alpha_num - (mo_integrals_cache_size/2 - 1) )
mo_integrals_cache_max = min(mo_num, mo_integrals_cache_min + mo_integrals_cache_size - 1) mo_integrals_cache_max = min(mo_num, mo_integrals_cache_min + mo_integrals_cache_size - 1)

3
src/tools/four_idx_transform.irp.f
View File

@ -12,6 +12,9 @@ program four_idx_transform
! !
END_DOC END_DOC
if (do_mo_cholesky) then
stop 'Not implemented with Cholesky integrals'
endif
io_mo_two_e_integrals = 'Write' io_mo_two_e_integrals = 'Write'
SOFT_TOUCH io_mo_two_e_integrals SOFT_TOUCH io_mo_two_e_integrals
if (.true.) then if (.true.) then