mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-19 12:32:30 +01:00
Minor changes in Cholesky
This commit is contained in:
parent
6dfa8f8b32
commit
cc09f8c61a
@ -158,9 +158,9 @@ END_PROVIDER
|
||||
Lset(np8) = p8
|
||||
endif
|
||||
enddo
|
||||
np = np8
|
||||
if (np8 > ndim8) stop 'np>ndim8'
|
||||
np = int(np8,4)
|
||||
if (np <= 0) stop 'np<=0'
|
||||
if (np > ndim8) stop 'np>ndim8'
|
||||
|
||||
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))
|
||||
@ -431,7 +431,7 @@ END_PROVIDER
|
||||
Lset(np8) = p8
|
||||
endif
|
||||
enddo
|
||||
np = np8
|
||||
np = int(np8,4)
|
||||
|
||||
enddo
|
||||
|
||||
|
@ -40,7 +40,7 @@ end
|
||||
! Min and max values of the MOs for which the integrals are in the cache
|
||||
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_max = min(mo_num, mo_integrals_cache_min + mo_integrals_cache_size - 1)
|
||||
|
@ -12,6 +12,9 @@ program four_idx_transform
|
||||
!
|
||||
END_DOC
|
||||
|
||||
if (do_mo_cholesky) then
|
||||
stop 'Not implemented with Cholesky integrals'
|
||||
endif
|
||||
io_mo_two_e_integrals = 'Write'
|
||||
SOFT_TOUCH io_mo_two_e_integrals
|
||||
if (.true.) then
|
||||
|
Loading…
Reference in New Issue
Block a user