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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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commit
5c97da45c5
@ -59,6 +59,9 @@ END_PROVIDER
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integer :: iunit, ierr
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integer :: iunit, ierr
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ndim8 = ao_num*ao_num*1_8
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ndim8 = ao_num*ao_num*1_8
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double precision :: wall0,wall1
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call wall_time(wall0)
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deallocate(cholesky_ao)
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deallocate(cholesky_ao)
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@ -496,6 +499,8 @@ END_PROVIDER
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print *, 'Rank : ', cholesky_ao_num, '(', 100.d0*dble(cholesky_ao_num)/dble(ao_num*ao_num), ' %)'
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print *, 'Rank : ', cholesky_ao_num, '(', 100.d0*dble(cholesky_ao_num)/dble(ao_num*ao_num), ' %)'
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print *, ''
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print *, ''
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call wall_time(wall1)
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print*,'Time to provide AO cholesky vectors = ',wall1-wall0
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END_PROVIDER
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END_PROVIDER
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@ -220,10 +220,10 @@ BEGIN_PROVIDER [ double precision, f_hf_cholesky_sparse, (n_points_final_grid)]
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if(dabs(mo_i_r1).lt.thresh_1)cycle
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if(dabs(mo_i_r1).lt.thresh_1)cycle
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do mm = 1, n_basis_orb ! electron 1
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do mm = 1, n_basis_orb ! electron 1
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m = list_basis(mm)
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m = list_basis(mm)
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mo_b_r1 = mos_in_r_array_omp(m,ipoint)
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mo_b_r1 = mos_in_r_array_omp(m,ipoint)*mo_i_r1
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if(dabs(mo_i_r1*mo_b_r1).lt.thresh_2)cycle
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if(dabs(mo_b_r1).lt.thresh_2)cycle
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do p = 1, cholesky_mo_num
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do p = 1, cholesky_mo_num
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accu_vec(p) = accu_vec(p) + mo_i_r1 * mo_b_r1 * cholesky_mo_transp(p,m,i)
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accu_vec(p) = accu_vec(p) + mo_b_r1 * cholesky_mo_transp(p,m,i)
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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