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Minor changes in Cholesky
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@ -158,9 +158,9 @@ END_PROVIDER
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Lset(np8) = p8
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Lset(np8) = p8
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endif
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endif
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enddo
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enddo
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np = np8
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if (np8 > ndim8) stop 'np>ndim8'
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np = int(np8,4)
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if (np <= 0) stop 'np<=0'
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if (np <= 0) stop 'np<=0'
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if (np > ndim8) stop 'np>ndim8'
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rank_max = min(np,20*elec_num*elec_num)
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rank_max = min(np,20*elec_num*elec_num)
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call mmap(trim(ezfio_work_dir)//'cholesky_ao_tmp', (/ ndim8, rank_max /), 8, fd(1), .False., .True., c_pointer(1))
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call mmap(trim(ezfio_work_dir)//'cholesky_ao_tmp', (/ ndim8, rank_max /), 8, fd(1), .False., .True., c_pointer(1))
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@ -431,7 +431,7 @@ END_PROVIDER
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Lset(np8) = p8
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Lset(np8) = p8
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endif
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endif
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enddo
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enddo
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np = np8
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np = int(np8,4)
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enddo
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enddo
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@ -40,7 +40,7 @@ end
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! Min and max values of the MOs for which the integrals are in the cache
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! Min and max values of the MOs for which the integrals are in the cache
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END_DOC
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END_DOC
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mo_integrals_cache_size = 2_8**mo_integrals_cache_shift
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mo_integrals_cache_size = 2**mo_integrals_cache_shift
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mo_integrals_cache_min = max(1,elec_alpha_num - (mo_integrals_cache_size/2 - 1) )
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mo_integrals_cache_min = max(1,elec_alpha_num - (mo_integrals_cache_size/2 - 1) )
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mo_integrals_cache_max = min(mo_num, mo_integrals_cache_min + mo_integrals_cache_size - 1)
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mo_integrals_cache_max = min(mo_num, mo_integrals_cache_min + mo_integrals_cache_size - 1)
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@ -12,6 +12,9 @@ program four_idx_transform
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!
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!
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END_DOC
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END_DOC
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if (do_mo_cholesky) then
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stop 'Not implemented with Cholesky integrals'
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endif
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io_mo_two_e_integrals = 'Write'
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io_mo_two_e_integrals = 'Write'
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SOFT_TOUCH io_mo_two_e_integrals
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SOFT_TOUCH io_mo_two_e_integrals
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if (.true.) then
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if (.true.) then
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