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Initialization
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@ -248,7 +248,7 @@ END_PROVIDER
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allocate(Delta(np,nq))
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allocate(Delta(np,nq))
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delta_on_disk = .False.
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delta_on_disk = .False.
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endif
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endif
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print *, delta_on_disk
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!print *, delta_on_disk
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allocate(Delta_col(np))
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allocate(Delta_col(np))
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@ -275,7 +275,7 @@ END_PROVIDER
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!print *, 'N, rank, block_size', N, rank, block_size
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!print *, 'N, rank, block_size', N, rank, block_size
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!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(k,p,q,j)
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!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(k,p,q)
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do k=1,N
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do k=1,N
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!$OMP DO
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!$OMP DO
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do p=1,np
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do p=1,np
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@ -356,6 +356,8 @@ END_PROVIDER
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Delta_col(k) = &
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Delta_col(k) = &
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ao_two_e_integral(addr1(Lset(k)), addr2(Lset(k)),&
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ao_two_e_integral(addr1(Lset(k)), addr2(Lset(k)),&
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addr1(Dset(m)), addr2(Dset(m)))
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addr1(Dset(m)), addr2(Dset(m)))
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else
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Delta_col(k) = 0.d0
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endif
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endif
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enddo
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enddo
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!$OMP END PARALLEL DO
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!$OMP END PARALLEL DO
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@ -367,6 +369,8 @@ END_PROVIDER
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Delta_col(k) = &
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Delta_col(k) = &
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get_ao_two_e_integral( addr1(Lset(k)), addr1(Dset(m)),&
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get_ao_two_e_integral( addr1(Lset(k)), addr1(Dset(m)),&
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addr2(Lset(k)), addr2(Dset(m)), ao_integrals_map)
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addr2(Lset(k)), addr2(Dset(m)), ao_integrals_map)
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else
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Delta_col(k) = 0.d0
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endif
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endif
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enddo
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enddo
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!$OMP END PARALLEL DO
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!$OMP END PARALLEL DO
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