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Change 1.d-32 into 1.d-20 in pseudo
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external/qp2-dependencies
vendored
2
external/qp2-dependencies
vendored
@ -1 +1 @@
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Subproject commit 242151e03d1d6bf042387226431d82d35845686a
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Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0
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@ -1869,7 +1869,7 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
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qk = dble(q)
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qk = dble(q)
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two_qkmp1 = 2.d0*(qk+mk)+1.d0
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two_qkmp1 = 2.d0*(qk+mk)+1.d0
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do k=0,q-1
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do k=0,q-1
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if (s_q_k < 1.d-32) then
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if (s_q_k < 1.d-20) then
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s_q_k = 0.d0
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s_q_k = 0.d0
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exit
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exit
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endif
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endif
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@ -53,7 +53,7 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
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! call four_idx_novvvv
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! call four_idx_novvvv
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call four_idx_novvvv_old
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call four_idx_novvvv_old
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else
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else
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if (ao_num*ao_num*ao_num*ao_num*32.d-6 < dble(qp_max_mem)) then
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if (dble(ao_num)**4 * 32.d-9 < dble(qp_max_mem)) then
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call four_idx_dgemm
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call four_idx_dgemm
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else
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else
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call add_integrals_to_map(full_ijkl_bitmask_4)
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call add_integrals_to_map(full_ijkl_bitmask_4)
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@ -247,14 +247,14 @@ subroutine add_integrals_to_map(mask_ijkl)
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return
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return
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endif
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endif
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size_buffer = min(ao_num*ao_num*ao_num,16000000)
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print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+&
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ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core'
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double precision :: accu_bis
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double precision :: accu_bis
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accu_bis = 0.d0
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accu_bis = 0.d0
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call wall_time(wall_1)
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call wall_time(wall_1)
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size_buffer = min( (qp_max_mem/(nproc*5)),mo_num*mo_num*mo_num)
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print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+&
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ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core'
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!$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, &
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!$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, &
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!$OMP two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,&
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!$OMP two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,&
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!$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, &
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!$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, &
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@ -265,6 +265,10 @@ subroutine add_integrals_to_map(mask_ijkl)
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!$OMP mo_coef_transp_is_built, list_ijkl, &
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!$OMP mo_coef_transp_is_built, list_ijkl, &
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!$OMP mo_coef_is_built, wall_1, &
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!$OMP mo_coef_is_built, wall_1, &
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!$OMP mo_coef,mo_integrals_threshold,mo_integrals_map)
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!$OMP mo_coef,mo_integrals_threshold,mo_integrals_map)
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thread_num = 0
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!$ thread_num = omp_get_thread_num()
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n_integrals = 0
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n_integrals = 0
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wall_0 = wall_1
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wall_0 = wall_1
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allocate(two_e_tmp_3(mo_num, n_j, n_k), &
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allocate(two_e_tmp_3(mo_num, n_j, n_k), &
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@ -275,8 +279,6 @@ subroutine add_integrals_to_map(mask_ijkl)
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buffer_i(size_buffer), &
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buffer_i(size_buffer), &
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buffer_value(size_buffer) )
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buffer_value(size_buffer) )
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thread_num = 0
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!$ thread_num = omp_get_thread_num()
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!$OMP DO SCHEDULE(guided)
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!$OMP DO SCHEDULE(guided)
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do l1 = 1,ao_num
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do l1 = 1,ao_num
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two_e_tmp_3 = 0.d0
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two_e_tmp_3 = 0.d0
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