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https://github.com/QuantumPackage/qp2.git
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Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf
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bf1ee8f8fa
@ -138,10 +138,13 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3,
|
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enddo
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enddo
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FREE int2_grad1_u12_ao
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endif
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call wall_time(wall1)
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print *, ' wall time for int2_grad1_u12_ao_transp ', wall1 - wall0
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call print_memory_usage()
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END_PROVIDER
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@ -200,6 +203,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid,
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enddo
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enddo
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FREE int2_grad1_u12_bimo_transp
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END_PROVIDER
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! ---
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|
@ -49,6 +49,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_direct_bi_ort, (mo_num, mo_num,
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call wall_time(wall1)
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print *, ' wall time for three_e_3_idx_direct_bi_ort', wall1 - wall0
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call print_memory_usage()
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END_PROVIDER
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@ -102,6 +103,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_cycle_1_bi_ort, (mo_num, mo_num
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call wall_time(wall1)
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print *, ' wall time for three_e_3_idx_cycle_1_bi_ort', wall1 - wall0
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call print_memory_usage()
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END_PROVIDER
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@ -155,6 +157,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_cycle_2_bi_ort, (mo_num, mo_num
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call wall_time(wall1)
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print *, ' wall time for three_e_3_idx_cycle_2_bi_ort', wall1 - wall0
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call print_memory_usage()
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END_PROVIDER
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@ -208,6 +211,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch23_bi_ort, (mo_num, mo_num,
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call wall_time(wall1)
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print *, ' wall time for three_e_3_idx_exch23_bi_ort', wall1 - wall0
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call print_memory_usage()
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END_PROVIDER
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@ -261,6 +265,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch13_bi_ort, (mo_num, mo_num,
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call wall_time(wall1)
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print *, ' wall time for three_e_3_idx_exch13_bi_ort', wall1 - wall0
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call print_memory_usage()
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END_PROVIDER
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@ -306,6 +311,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch12_bi_ort, (mo_num, mo_num,
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call wall_time(wall1)
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print *, ' wall time for three_e_3_idx_exch12_bi_ort', wall1 - wall0
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call print_memory_usage()
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END_PROVIDER
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@ -359,6 +365,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch12_bi_ort_new, (mo_num, mo_
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call wall_time(wall1)
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print *, ' wall time for three_e_3_idx_exch12_bi_ort_new', wall1 - wall0
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call print_memory_usage()
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END_PROVIDER
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|
@ -43,6 +43,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort, (mo_num, mo_num,
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call wall_time(wall1)
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print *, ' wall time for three_e_4_idx_direct_bi_ort', wall1 - wall0
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call print_memory_usage()
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END_PROVIDER
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@ -90,6 +91,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort, (mo_num, mo_num
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call wall_time(wall1)
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print *, ' wall time for three_e_4_idx_cycle_1_bi_ort', wall1 - wall0
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call print_memory_usage()
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END_PROVIDER
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@ -137,6 +139,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort, (mo_num, mo_num
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call wall_time(wall1)
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print *, ' wall time for three_e_4_idx_cycle_2_bi_ort', wall1 - wall0
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call print_memory_usage()
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END_PROVIDER
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@ -184,6 +187,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort, (mo_num, mo_num,
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call wall_time(wall1)
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print *, ' wall time for three_e_4_idx_exch23_bi_ort', wall1 - wall0
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call print_memory_usage()
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END_PROVIDER
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@ -230,6 +234,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort, (mo_num, mo_num,
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call wall_time(wall1)
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print *, ' wall time for three_e_4_idx_exch13_bi_ort', wall1 - wall0
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call print_memory_usage()
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END_PROVIDER
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@ -277,6 +282,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort, (mo_num, mo_num,
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call wall_time(wall1)
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print *, ' wall time for three_e_4_idx_exch12_bi_ort', wall1 - wall0
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call print_memory_usage()
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END_PROVIDER
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|
@ -58,9 +58,11 @@
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, n_points_final_grid, 1.d0, &
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orb_mat, n_points_final_grid, &
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grad_mli, n_points_final_grid, 0.d0, &
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@ -81,6 +83,7 @@
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deallocate(orb_mat,grad_mli)
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allocate(lm_grad_ik(n_points_final_grid,3,mo_num,mo_num))
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allocate(rm_grad_ik(n_points_final_grid,3,mo_num,mo_num))
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allocate(rk_grad_im(n_points_final_grid,3,mo_num,mo_num))
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@ -132,6 +135,7 @@
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enddo
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!$OMP END PARALLEL DO
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call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, &
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lm_grad_ik, 3*n_points_final_grid, &
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rk_grad_im, 3*n_points_final_grid, 0.d0, &
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@ -152,6 +156,7 @@
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enddo
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!$OMP END PARALLEL DO
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deallocate(lm_grad_ik)
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allocate(lk_grad_mi(n_points_final_grid,3,mo_num,mo_num))
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@ -198,6 +203,7 @@
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enddo
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!$OMP END PARALLEL DO
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call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, &
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lk_grad_mi, 3*n_points_final_grid, &
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rk_grad_im, 3*n_points_final_grid, 0.d0, &
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@ -223,8 +229,10 @@
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deallocate(rk_grad_im)
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enddo
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call wall_time(wall1)
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print *, ' wall time for three_e_5_idx_bi_ort', wall1 - wall0
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call print_memory_usage()
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END_PROVIDER
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|
@ -57,6 +57,7 @@ BEGIN_PROVIDER [ double precision, three_body_ints_bi_ort, (mo_num, mo_num, mo_n
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call wall_time(wall1)
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print *, ' wall time for three_body_ints_bi_ort', wall1 - wall0
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call print_memory_usage()
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! if(write_three_body_ints_bi_ort)then
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! print*,'Writing three_body_ints_bi_ort on disk ...'
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! call write_array_6_index_tensor(mo_num,three_body_ints_bi_ort,name_file)
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@ -231,6 +231,7 @@ BEGIN_PROVIDER [ double precision, grad12_j12, (ao_num, ao_num, n_points_final_g
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call wall_time(time0)
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PROVIDE j1b_type
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PROVIDE int2_grad1u2_grad2u2_j1b2
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do ipoint = 1, n_points_final_grid
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tmp1 = v_1b(ipoint)
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@ -242,6 +243,8 @@ BEGIN_PROVIDER [ double precision, grad12_j12, (ao_num, ao_num, n_points_final_g
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enddo
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enddo
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FREE int2_grad1u2_grad2u2_j1b2
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!if(j1b_type .eq. 0) then
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! grad12_j12 = 0.d0
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! do ipoint = 1, n_points_final_grid
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@ -262,6 +265,7 @@ BEGIN_PROVIDER [ double precision, grad12_j12, (ao_num, ao_num, n_points_final_g
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call wall_time(time1)
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print*, ' Wall time for grad12_j12 = ', time1 - time0
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call print_memory_usage()
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END_PROVIDER
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@ -278,6 +282,9 @@ BEGIN_PROVIDER [double precision, u12sq_j1bsq, (ao_num, ao_num, n_points_final_g
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print*, ' providing u12sq_j1bsq ...'
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call wall_time(time0)
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! do not free here
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PROVIDE int2_u2_j1b2
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do ipoint = 1, n_points_final_grid
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tmp_x = v_1b_grad(1,ipoint)
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tmp_y = v_1b_grad(2,ipoint)
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@ -292,6 +299,7 @@ BEGIN_PROVIDER [double precision, u12sq_j1bsq, (ao_num, ao_num, n_points_final_g
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call wall_time(time1)
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print*, ' Wall time for u12sq_j1bsq = ', time1 - time0
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call print_memory_usage()
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END_PROVIDER
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@ -310,6 +318,9 @@ BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b, (ao_num, ao_num,
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print*, ' providing u12_grad1_u12_j1b_grad1_j1b ...'
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call wall_time(time0)
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PROVIDE int2_u_grad1u_j1b2
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PROVIDE int2_u_grad1u_x_j1b2
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do ipoint = 1, n_points_final_grid
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x = final_grid_points(1,ipoint)
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@ -340,14 +351,17 @@ BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b, (ao_num, ao_num,
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enddo
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enddo
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FREE int2_u_grad1u_j1b2
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FREE int2_u_grad1u_x_j1b2
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call wall_time(time1)
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print*, ' Wall time for u12_grad1_u12_j1b_grad1_j1b = ', time1 - time0
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call print_memory_usage()
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao_num)]
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BEGIN_DOC
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@ -401,6 +415,8 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
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, int2_grad1_u12_square_ao(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
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, 0.d0, tc_grad_square_ao, ao_num*ao_num)
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FREE int2_grad1_u12_square_ao
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! ---
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if(((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) .and. use_ipp) then
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@ -442,6 +458,8 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
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call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
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, int2_u2_j1b2(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
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, 1.d0, tc_grad_square_ao, ao_num*ao_num)
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FREE int2_u2_j1b2
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endif
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! ---
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@ -478,6 +496,7 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
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call wall_time(time1)
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print*, ' Wall time for tc_grad_square_ao = ', time1 - time0
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call print_memory_usage()
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END_PROVIDER
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|
@ -284,6 +284,7 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
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call wall_time(time1)
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print*, ' Wall time for tc_grad_and_lapl_ao = ', time1 - time0
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||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
@ -100,6 +100,8 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
|
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!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
FREE v_ij_erf_rk_cst_mu_j1b v_ij_u_cst_mu_j1b x_v_ij_erf_rk_cst_mu_j1b
|
||||
|
||||
elseif(j1b_type .ge. 100) then
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||||
|
||||
PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra
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@ -176,6 +178,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
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|
||||
call wall_time(time1)
|
||||
print*, ' wall time for int2_grad1_u12_ao =', time1-time0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -242,6 +245,8 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
FREE u12sq_j1bsq grad12_j12
|
||||
|
||||
else
|
||||
|
||||
PROVIDE u12sq_j1bsq u12_grad1_u12_j1b_grad1_j1b grad12_j12
|
||||
@ -262,6 +267,8 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
FREE u12sq_j1bsq u12_grad1_u12_j1b_grad1_j1b grad12_j12
|
||||
|
||||
endif
|
||||
|
||||
elseif(j1b_type .ge. 100) then
|
||||
@ -324,6 +331,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
|
||||
|
||||
call wall_time(time1)
|
||||
print*, ' wall time for int2_grad1_u12_square_ao =', time1-time0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
@ -84,8 +84,11 @@ BEGIN_PROVIDER [double precision, ao_tc_int_chemist, (ao_num, ao_num, ao_num, ao
|
||||
enddo
|
||||
endif
|
||||
|
||||
FREE tc_grad_square_ao tc_grad_and_lapl_ao ao_two_e_coul
|
||||
|
||||
call wall_time(wall1)
|
||||
print *, ' wall time for ao_tc_int_chemist ', wall1 - wall0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
@ -1,3 +1,6 @@
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
@ -8,90 +11,116 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
|
||||
|
||||
implicit none
|
||||
|
||||
integer :: i,h1,p1,h2,p2
|
||||
integer :: hh1,hh2,pp1,pp2
|
||||
integer :: i, h1, p1, h2, p2
|
||||
integer :: hh1, hh2, pp1, pp2
|
||||
integer :: Ne(2)
|
||||
double precision :: hthree_aba, hthree_aaa, hthree_aab
|
||||
double precision :: wall0, wall1
|
||||
integer, allocatable :: occ(:,:)
|
||||
integer(bit_kind), allocatable :: key_i_core(:,:)
|
||||
double precision :: hthree_aba,hthree_aaa,hthree_aab
|
||||
double precision :: wall0,wall1
|
||||
|
||||
print*,' Providing normal_two_body_bi_orth ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
PROVIDE N_int
|
||||
|
||||
allocate( occ(N_int*bit_kind_size,2) )
|
||||
allocate( key_i_core(N_int,2) )
|
||||
|
||||
if(core_tc_op) then
|
||||
do i = 1, N_int
|
||||
key_i_core(i,1) = xor(ref_bitmask(i,1),core_bitmask(i,1))
|
||||
key_i_core(i,2) = xor(ref_bitmask(i,2),core_bitmask(i,2))
|
||||
enddo
|
||||
call bitstring_to_list_ab(key_i_core,occ,Ne,N_int)
|
||||
else
|
||||
call bitstring_to_list_ab(ref_bitmask,occ,Ne,N_int)
|
||||
endif
|
||||
|
||||
normal_two_body_bi_orth = 0.d0
|
||||
print*,'Providing normal_two_body_bi_orth ...'
|
||||
print*,' Providing normal_two_body_bi_orth ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (hh1, h1, hh2, h2, pp1, p1, pp2, p2, hthree_aba, hthree_aab, hthree_aaa) &
|
||||
!$OMP SHARED (N_int, n_act_orb, list_act, Ne, occ, normal_two_body_bi_orth)
|
||||
!$OMP DO SCHEDULE (static)
|
||||
do hh1 = 1, n_act_orb
|
||||
h1 = list_act(hh1)
|
||||
do pp1 = 1, n_act_orb
|
||||
p1 = list_act(pp1)
|
||||
do hh2 = 1, n_act_orb
|
||||
h2 = list_act(hh2)
|
||||
do pp2 = 1, n_act_orb
|
||||
p2 = list_act(pp2)
|
||||
! all contributions from the 3-e terms to the double excitations
|
||||
! s1:(h1-->p1), s2:(h2-->p2) from the HF reference determinant
|
||||
|
||||
if(read_tc_norm_ord) then
|
||||
|
||||
! opposite spin double excitations : s1 /= s2
|
||||
call give_aba_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aba)
|
||||
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/normal_two_body_bi_orth', action="read")
|
||||
read(11) normal_two_body_bi_orth
|
||||
close(11)
|
||||
|
||||
! same spin double excitations : s1 == s2
|
||||
if(h1<h2.and.p1.gt.p2)then
|
||||
! with opposite spin contributions
|
||||
call give_aab_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aab) ! exchange h1<->h2
|
||||
! same spin double excitations with same spin contributions
|
||||
if(Ne(2).ge.3)then
|
||||
call give_aaa_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aaa) ! exchange h1<->h2
|
||||
else
|
||||
hthree_aaa = 0.d0
|
||||
endif
|
||||
else
|
||||
! with opposite spin contributions
|
||||
call give_aab_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aab)
|
||||
if(Ne(2).ge.3)then
|
||||
! same spin double excitations with same spin contributions
|
||||
call give_aaa_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aaa)
|
||||
else
|
||||
hthree_aaa = 0.d0
|
||||
endif
|
||||
endif
|
||||
normal_two_body_bi_orth(p2,h2,p1,h1) = 0.5d0*(hthree_aba + hthree_aab + hthree_aaa)
|
||||
else
|
||||
|
||||
PROVIDE N_int
|
||||
|
||||
allocate( occ(N_int*bit_kind_size,2) )
|
||||
allocate( key_i_core(N_int,2) )
|
||||
|
||||
if(core_tc_op) then
|
||||
do i = 1, N_int
|
||||
key_i_core(i,1) = xor(ref_bitmask(i,1),core_bitmask(i,1))
|
||||
key_i_core(i,2) = xor(ref_bitmask(i,2),core_bitmask(i,2))
|
||||
enddo
|
||||
call bitstring_to_list_ab(key_i_core,occ,Ne,N_int)
|
||||
else
|
||||
call bitstring_to_list_ab(ref_bitmask,occ,Ne,N_int)
|
||||
endif
|
||||
|
||||
normal_two_body_bi_orth = 0.d0
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (hh1, h1, hh2, h2, pp1, p1, pp2, p2, hthree_aba, hthree_aab, hthree_aaa) &
|
||||
!$OMP SHARED (N_int, n_act_orb, list_act, Ne, occ, normal_two_body_bi_orth)
|
||||
!$OMP DO SCHEDULE (static)
|
||||
do hh1 = 1, n_act_orb
|
||||
h1 = list_act(hh1)
|
||||
do pp1 = 1, n_act_orb
|
||||
p1 = list_act(pp1)
|
||||
do hh2 = 1, n_act_orb
|
||||
h2 = list_act(hh2)
|
||||
do pp2 = 1, n_act_orb
|
||||
p2 = list_act(pp2)
|
||||
! all contributions from the 3-e terms to the double excitations
|
||||
! s1:(h1-->p1), s2:(h2-->p2) from the HF reference determinant
|
||||
|
||||
|
||||
! opposite spin double excitations : s1 /= s2
|
||||
call give_aba_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aba)
|
||||
|
||||
! same spin double excitations : s1 == s2
|
||||
if(h1<h2.and.p1.gt.p2)then
|
||||
! with opposite spin contributions
|
||||
call give_aab_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aab) ! exchange h1<->h2
|
||||
! same spin double excitations with same spin contributions
|
||||
if(Ne(2).ge.3)then
|
||||
call give_aaa_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aaa) ! exchange h1<->h2
|
||||
else
|
||||
hthree_aaa = 0.d0
|
||||
endif
|
||||
else
|
||||
! with opposite spin contributions
|
||||
call give_aab_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aab)
|
||||
if(Ne(2).ge.3)then
|
||||
! same spin double excitations with same spin contributions
|
||||
call give_aaa_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aaa)
|
||||
else
|
||||
hthree_aaa = 0.d0
|
||||
endif
|
||||
endif
|
||||
normal_two_body_bi_orth(p2,h2,p1,h1) = 0.5d0*(hthree_aba + hthree_aab + hthree_aaa)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
deallocate( occ )
|
||||
deallocate( key_i_core )
|
||||
endif
|
||||
|
||||
if(write_tc_norm_ord.and.mpi_master) then
|
||||
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/normal_two_body_bi_orth', action="write")
|
||||
call ezfio_set_work_empty(.False.)
|
||||
write(11) normal_two_body_bi_orth
|
||||
close(11)
|
||||
call ezfio_set_tc_keywords_io_tc_integ('Read')
|
||||
endif
|
||||
|
||||
call wall_time(wall1)
|
||||
print*,'Wall time for normal_two_body_bi_orth ',wall1-wall0
|
||||
print*,' Wall time for normal_two_body_bi_orth ', wall1-wall0
|
||||
|
||||
deallocate( occ )
|
||||
deallocate( key_i_core )
|
||||
call wall_time(wall1)
|
||||
print*,' Wall time for normal_two_body_bi_orth ', wall1-wall0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
! ---
|
||||
|
||||
subroutine give_aba_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
|
||||
|
||||
@ -106,30 +135,41 @@ subroutine give_aba_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
|
||||
|
||||
!!!! double alpha/beta
|
||||
hthree = 0.d0
|
||||
|
||||
do ii = 1, Ne(2) ! purely closed shell part
|
||||
i = occ(ii,2)
|
||||
call give_integrals_3_body_bi_ort(i ,p2,p1,i,h2,h1,integral)
|
||||
|
||||
call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
|
||||
int_direct = -1.d0 * integral
|
||||
call give_integrals_3_body_bi_ort(p1,p2, i,i,h2,h1,integral)
|
||||
|
||||
call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
|
||||
int_exc_13 = -1.d0 * integral
|
||||
call give_integrals_3_body_bi_ort(p2, i,p1,i,h2,h1,integral)
|
||||
|
||||
call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
|
||||
int_exc_12 = -1.d0 * integral
|
||||
hthree += 2.d0 * int_direct - 1.d0 * ( int_exc_13 + int_exc_12)
|
||||
|
||||
hthree += 2.d0 * int_direct - 1.d0 * (int_exc_13 + int_exc_12)
|
||||
enddo
|
||||
|
||||
do ii = Ne(2) + 1, Ne(1) ! purely open-shell part
|
||||
i = occ(ii,1)
|
||||
call give_integrals_3_body_bi_ort(i ,p2,p1,i,h2,h1,integral)
|
||||
i = occ(ii,1)
|
||||
|
||||
call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
|
||||
int_direct = -1.d0 * integral
|
||||
call give_integrals_3_body_bi_ort(p1,p2, i,i,h2,h1,integral)
|
||||
|
||||
call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
|
||||
int_exc_13 = -1.d0 * integral
|
||||
call give_integrals_3_body_bi_ort(p2, i,p1,i,h2,h1,integral)
|
||||
|
||||
call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
|
||||
int_exc_12 = -1.d0 * integral
|
||||
hthree += 1.d0 * int_direct - 0.5d0* ( int_exc_13 + int_exc_12)
|
||||
|
||||
hthree += 1.d0 * int_direct - 0.5d0 * (int_exc_13 + int_exc_12)
|
||||
enddo
|
||||
|
||||
end subroutine give_aba_contraction
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth_ab, (mo_num, mo_num, mo_num, mo_num)]
|
||||
|
||||
@ -152,29 +192,31 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth_ab, (mo_num, mo_num,
|
||||
allocate( key_i_core(N_int,2) )
|
||||
allocate( occ(N_int*bit_kind_size,2) )
|
||||
|
||||
if(core_tc_op)then
|
||||
do i = 1, N_int
|
||||
key_i_core(i,1) = xor(ref_bitmask(i,1),core_bitmask(i,1))
|
||||
key_i_core(i,2) = xor(ref_bitmask(i,2),core_bitmask(i,2))
|
||||
enddo
|
||||
call bitstring_to_list_ab(key_i_core,occ,Ne,N_int)
|
||||
if(core_tc_op) then
|
||||
do i = 1, N_int
|
||||
key_i_core(i,1) = xor(ref_bitmask(i,1),core_bitmask(i,1))
|
||||
key_i_core(i,2) = xor(ref_bitmask(i,2),core_bitmask(i,2))
|
||||
enddo
|
||||
call bitstring_to_list_ab(key_i_core,occ,Ne,N_int)
|
||||
else
|
||||
call bitstring_to_list_ab(ref_bitmask,occ,Ne,N_int)
|
||||
call bitstring_to_list_ab(ref_bitmask,occ,Ne,N_int)
|
||||
endif
|
||||
|
||||
normal_two_body_bi_orth_ab = 0.d0
|
||||
do hh1 = 1, n_act_orb
|
||||
h1 = list_act(hh1)
|
||||
do pp1 = 1, n_act_orb
|
||||
p1 = list_act(pp1)
|
||||
do hh2 = 1, n_act_orb
|
||||
h2 = list_act(hh2)
|
||||
do pp2 = 1, n_act_orb
|
||||
p2 = list_act(pp2)
|
||||
call give_aba_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree)
|
||||
normal_two_body_bi_orth_ab(p2,h2,p1,h1) = hthree
|
||||
enddo
|
||||
h1 = list_act(hh1)
|
||||
do pp1 = 1, n_act_orb
|
||||
p1 = list_act(pp1)
|
||||
do hh2 = 1, n_act_orb
|
||||
h2 = list_act(hh2)
|
||||
do pp2 = 1, n_act_orb
|
||||
p2 = list_act(pp2)
|
||||
call give_aba_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree)
|
||||
|
||||
normal_two_body_bi_orth_ab(p2,h2,p1,h1) = hthree
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate( key_i_core )
|
||||
@ -182,7 +224,7 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth_ab, (mo_num, mo_num,
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth_aa_bb, (n_act_orb, n_act_orb, n_act_orb, n_act_orb)]
|
||||
|
||||
@ -250,13 +292,14 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth_aa_bb, (n_act_orb, n_
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
! ---
|
||||
|
||||
subroutine give_aaa_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
|
||||
|
||||
BEGIN_DOC
|
||||
! pure same spin contribution to same spin double excitation s1=h1,p1, s2=h2,p2, with s1==s2
|
||||
! pure same spin contribution to same spin double excitation s1=h1,p1, s2=h2,p2, with s1==s2
|
||||
END_DOC
|
||||
|
||||
use bitmasks ! you need to include the bitmasks_module.f90 features
|
||||
|
||||
implicit none
|
||||
@ -270,48 +313,64 @@ subroutine give_aaa_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
|
||||
hthree = 0.d0
|
||||
do ii = 1, Ne(2) ! purely closed shell part
|
||||
i = occ(ii,2)
|
||||
call give_integrals_3_body_bi_ort(i ,p2,p1,i,h2,h1,integral)
|
||||
|
||||
call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
|
||||
int_direct = -1.d0 * integral
|
||||
call give_integrals_3_body_bi_ort(p2,p1,i ,i,h2,h1,integral)
|
||||
|
||||
call give_integrals_3_body_bi_ort(p2, p1, i, i, h2, h1, integral)
|
||||
int_exc_l = -1.d0 * integral
|
||||
call give_integrals_3_body_bi_ort(p1,i ,p2,i,h2,h1,integral)
|
||||
|
||||
call give_integrals_3_body_bi_ort(p1, i, p2, i, h2, h1, integral)
|
||||
int_exc_ll= -1.d0 * integral
|
||||
call give_integrals_3_body_bi_ort(p2,i ,p1,i,h2,h1,integral)
|
||||
|
||||
call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
|
||||
int_exc_12= -1.d0 * integral
|
||||
call give_integrals_3_body_bi_ort(p1,p2, i,i,h2,h1,integral)
|
||||
|
||||
call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
|
||||
int_exc_13= -1.d0 * integral
|
||||
call give_integrals_3_body_bi_ort(i ,p1,p2,i,h2,h1,integral)
|
||||
|
||||
call give_integrals_3_body_bi_ort(i, p1, p2, i, h2, h1, integral)
|
||||
int_exc_23= -1.d0 * integral
|
||||
|
||||
hthree += 1.d0 * int_direct + int_exc_l + int_exc_ll -( int_exc_12+ int_exc_13+ int_exc_23 )
|
||||
hthree += 1.d0 * int_direct + int_exc_l + int_exc_ll - (int_exc_12 + int_exc_13 + int_exc_23)
|
||||
enddo
|
||||
|
||||
do ii = Ne(2)+1,Ne(1) ! purely open-shell part
|
||||
i = occ(ii,1)
|
||||
call give_integrals_3_body_bi_ort(i ,p2,p1,i,h2,h1,integral)
|
||||
int_direct = -1.d0 * integral
|
||||
call give_integrals_3_body_bi_ort(p2,p1,i ,i,h2,h1,integral)
|
||||
int_exc_l = -1.d0 * integral
|
||||
call give_integrals_3_body_bi_ort(p1,i ,p2,i,h2,h1,integral)
|
||||
int_exc_ll= -1.d0 * integral
|
||||
call give_integrals_3_body_bi_ort(p2,i ,p1,i,h2,h1,integral)
|
||||
int_exc_12= -1.d0 * integral
|
||||
call give_integrals_3_body_bi_ort(p1,p2, i,i,h2,h1,integral)
|
||||
int_exc_13= -1.d0 * integral
|
||||
call give_integrals_3_body_bi_ort(i ,p1,p2,i,h2,h1,integral)
|
||||
int_exc_23= -1.d0 * integral
|
||||
|
||||
hthree += 1.d0 * int_direct + 0.5d0 * (int_exc_l + int_exc_ll -( int_exc_12+ int_exc_13+ int_exc_23 ))
|
||||
call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
|
||||
int_direct = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p2, p1, i , i, h2, h1, integral)
|
||||
int_exc_l = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p1, i, p2, i, h2, h1, integral)
|
||||
int_exc_ll = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
|
||||
int_exc_12 = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
|
||||
int_exc_13 = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(i, p1, p2, i, h2, h1, integral)
|
||||
int_exc_23 = -1.d0 * integral
|
||||
|
||||
hthree += 1.d0 * int_direct + 0.5d0 * (int_exc_l + int_exc_ll - (int_exc_12 + int_exc_13 + int_exc_23))
|
||||
enddo
|
||||
|
||||
end subroutine give_aaa_contraction
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine give_aab_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
|
||||
implicit none
|
||||
|
||||
use bitmasks ! you need to include the bitmasks_module.f90 features
|
||||
integer, intent(in) :: Nint, h1, h2, p1, p2
|
||||
integer, intent(in) :: Ne(2), occ(Nint*bit_kind_size,2)
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: Nint, h1, h2, p1, p2
|
||||
integer, intent(in) :: Ne(2), occ(Nint*bit_kind_size,2)
|
||||
double precision, intent(out) :: hthree
|
||||
integer :: ii, i
|
||||
double precision :: int_direct, int_exc_12, int_exc_13, int_exc_23
|
||||
@ -320,11 +379,18 @@ subroutine give_aab_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
|
||||
hthree = 0.d0
|
||||
do ii = 1, Ne(2) ! purely closed shell part
|
||||
i = occ(ii,2)
|
||||
call give_integrals_3_body_bi_ort(p2,p1,i,h2,h1,i,integral)
|
||||
|
||||
call give_integrals_3_body_bi_ort(p2, p1, i, h2, h1, i, integral)
|
||||
int_direct = -1.d0 * integral
|
||||
call give_integrals_3_body_bi_ort(p1,p2,i,h2,h1,i,integral)
|
||||
|
||||
call give_integrals_3_body_bi_ort(p1, p2, i, h2, h1, i, integral)
|
||||
int_exc_23= -1.d0 * integral
|
||||
hthree += 1.d0 * int_direct - int_exc_23
|
||||
|
||||
hthree += 1.d0 * int_direct - int_exc_23
|
||||
enddo
|
||||
|
||||
end subroutine give_aab_contraction
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
@ -226,6 +226,12 @@ doc: Read/Write integrals int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_l
|
||||
interface: ezfio,provider,ocaml
|
||||
default: None
|
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|
||||
[io_tc_norm_ord]
|
||||
type: Disk_access
|
||||
doc: Read/Write normal_two_body_bi_orth from/to disk [ Write | Read | None ]
|
||||
interface: ezfio,provider,ocaml
|
||||
default: None
|
||||
|
||||
[debug_tc_pt2]
|
||||
type: integer
|
||||
doc: If :: 1 then you compute the TC-PT2 the old way, :: 2 then you check with the new version but without three-body
|
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|
@ -11,6 +11,7 @@ subroutine rh_tcscf_diis()
|
||||
|
||||
integer :: i, j, it
|
||||
integer :: dim_DIIS, index_dim_DIIS
|
||||
logical :: converged
|
||||
double precision :: etc_tot, etc_1e, etc_2e, etc_3e, e_save, e_delta
|
||||
double precision :: tc_grad, g_save, g_delta, g_delta_th
|
||||
double precision :: level_shift_save, rate_th
|
||||
@ -92,8 +93,9 @@ subroutine rh_tcscf_diis()
|
||||
|
||||
PROVIDE FQS_SQF_ao Fock_matrix_tc_ao_tot
|
||||
|
||||
converged = .false.
|
||||
!do while((tc_grad .gt. dsqrt(thresh_tcscf)) .and. (er_DIIS .gt. dsqrt(thresh_tcscf)))
|
||||
do while(er_DIIS .gt. dsqrt(thresh_tcscf))
|
||||
do while(.not. converged)
|
||||
|
||||
call wall_time(t0)
|
||||
|
||||
@ -218,21 +220,56 @@ subroutine rh_tcscf_diis()
|
||||
!g_delta_th = dabs(tc_grad) ! g_delta)
|
||||
er_delta_th = dabs(er_DIIS) !er_delta)
|
||||
|
||||
converged = er_DIIS .lt. dsqrt(thresh_tcscf)
|
||||
|
||||
call wall_time(t1)
|
||||
!write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &
|
||||
! it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, tc_grad, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
|
||||
write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &
|
||||
it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
|
||||
|
||||
|
||||
! Write data in JSON file
|
||||
|
||||
call lock_io
|
||||
if (it == 1) then
|
||||
write(json_unit, json_dict_uopen_fmt)
|
||||
else
|
||||
write(json_unit, json_dict_close_uopen_fmt)
|
||||
endif
|
||||
write(json_unit, json_int_fmt) ' iteration ', it
|
||||
write(json_unit, json_real_fmt) ' SCF TC Energy ', etc_tot
|
||||
write(json_unit, json_real_fmt) ' E(1e) ', etc_1e
|
||||
write(json_unit, json_real_fmt) ' E(2e) ', etc_2e
|
||||
write(json_unit, json_real_fmt) ' E(3e) ', etc_3e
|
||||
write(json_unit, json_real_fmt) ' delta Energy ', e_delta
|
||||
write(json_unit, json_real_fmt) ' DIIS error ', er_DIIS
|
||||
write(json_unit, json_real_fmt) ' level_shift ', level_shift_tcscf
|
||||
write(json_unit, json_real_fmt) ' DIIS ', dim_DIIS
|
||||
write(json_unit, json_real_fmt) ' Wall time (min)', (t1-t0)/60.d0
|
||||
call unlock_io
|
||||
|
||||
if(er_delta .lt. 0.d0) then
|
||||
call ezfio_set_tc_scf_bitc_energy(etc_tot)
|
||||
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
|
||||
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
|
||||
write(json_unit, json_true_fmt) 'saved'
|
||||
else
|
||||
write(json_unit, json_false_fmt) 'saved'
|
||||
endif
|
||||
call lock_io
|
||||
|
||||
if (converged) then
|
||||
write(json_unit, json_true_fmtx) 'converged'
|
||||
else
|
||||
write(json_unit, json_false_fmtx) 'converged'
|
||||
endif
|
||||
call unlock_io
|
||||
if(qp_stop()) exit
|
||||
enddo
|
||||
|
||||
write(json_unit, json_dict_close_fmtx)
|
||||
|
||||
! ---
|
||||
|
||||
print *, ' TCSCF DIIS converged !'
|
||||
|
@ -8,6 +8,8 @@ program tc_scf
|
||||
|
||||
implicit none
|
||||
|
||||
write(json_unit,json_array_open_fmt) 'tc-scf'
|
||||
|
||||
print *, ' starting ...'
|
||||
|
||||
my_grid_becke = .True.
|
||||
@ -57,6 +59,8 @@ program tc_scf
|
||||
|
||||
endif
|
||||
|
||||
write(json_unit,json_array_close_fmtx)
|
||||
call json_close
|
||||
|
||||
end
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user