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print mem details

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This commit is contained in:
Abdallah Ammar 2023-06-02 20:16:39 +02:00
parent 5ab6a1d7fb
commit 6d01eb42ca
6 changed files with 23 additions and 3 deletions
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7
src/bi_ort_ints/three_body_ijm.irp.f
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@ -49,6 +49,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_direct_bi_ort, (mo_num, mo_num,
call wall_time(wall1)
print *, ' wall time for three_e_3_idx_direct_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
@ -102,6 +103,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_cycle_1_bi_ort, (mo_num, mo_num
call wall_time(wall1)
print *, ' wall time for three_e_3_idx_cycle_1_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
@ -155,6 +157,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_cycle_2_bi_ort, (mo_num, mo_num
call wall_time(wall1)
print *, ' wall time for three_e_3_idx_cycle_2_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
@ -208,6 +211,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch23_bi_ort, (mo_num, mo_num,
call wall_time(wall1)
print *, ' wall time for three_e_3_idx_exch23_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
@ -261,6 +265,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch13_bi_ort, (mo_num, mo_num,
call wall_time(wall1)
print *, ' wall time for three_e_3_idx_exch13_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
@ -306,6 +311,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch12_bi_ort, (mo_num, mo_num,
call wall_time(wall1)
print *, ' wall time for three_e_3_idx_exch12_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
@ -359,6 +365,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch12_bi_ort_new, (mo_num, mo_
call wall_time(wall1)
print *, ' wall time for three_e_3_idx_exch12_bi_ort_new', wall1 - wall0
call print_memory_usage()
END_PROVIDER

6
src/bi_ort_ints/three_body_ijmk.irp.f
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@ -43,6 +43,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort, (mo_num, mo_num,
call wall_time(wall1)
print *, ' wall time for three_e_4_idx_direct_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
@ -90,6 +91,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort, (mo_num, mo_num
call wall_time(wall1)
print *, ' wall time for three_e_4_idx_cycle_1_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
@ -137,6 +139,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort, (mo_num, mo_num
call wall_time(wall1)
print *, ' wall time for three_e_4_idx_cycle_2_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
@ -184,6 +187,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort, (mo_num, mo_num,
call wall_time(wall1)
print *, ' wall time for three_e_4_idx_exch23_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
@ -230,6 +234,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort, (mo_num, mo_num,
call wall_time(wall1)
print *, ' wall time for three_e_4_idx_exch13_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
@ -277,6 +282,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort, (mo_num, mo_num,
call wall_time(wall1)
print *, ' wall time for three_e_4_idx_exch12_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER

6
src/bi_ort_ints/three_body_ijmkl.irp.f
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@ -44,6 +44,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort, (mo_num, mo_num,
call wall_time(wall1)
print *, ' wall time for three_e_5_idx_direct_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
@ -93,6 +94,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort, (mo_num, mo_num
call wall_time(wall1)
print *, ' wall time for three_e_5_idx_cycle_1_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
@ -142,6 +144,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_2_bi_ort, (mo_num, mo_num
call wall_time(wall1)
print *, ' wall time for three_e_5_idx_cycle_2_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
@ -191,6 +194,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort, (mo_num, mo_num,
call wall_time(wall1)
print *, ' wall time for three_e_5_idx_exch23_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
@ -240,6 +244,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort, (mo_num, mo_num,
call wall_time(wall1)
print *, ' wall time for three_e_5_idx_exch13_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
@ -289,6 +294,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num,
call wall_time(wall1)
print *, ' wall time for three_e_5_idx_exch12_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER

1
src/bi_ort_ints/three_body_ints_bi_ort.irp.f
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@ -57,6 +57,7 @@ BEGIN_PROVIDER [ double precision, three_body_ints_bi_ort, (mo_num, mo_num, mo_n
call wall_time(wall1)
print *, ' wall time for three_body_ints_bi_ort', wall1 - wall0
call print_memory_usage()
! if(write_three_body_ints_bi_ort)then
! print*,'Writing three_body_ints_bi_ort on disk ...'
! call write_array_6_index_tensor(mo_num,three_body_ints_bi_ort,name_file)

2
src/non_h_ints_mu/tc_integ.irp.f
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@ -100,6 +100,8 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
!$OMP END DO
!$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
PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra

4
src/non_h_ints_mu/total_tc_int.irp.f
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@ -84,9 +84,7 @@ BEGIN_PROVIDER [double precision, ao_tc_int_chemist, (ao_num, ao_num, ao_num, ao
enddo
endif
FREE tc_grad_square_ao
FREE tc_grad_and_lapl_ao
FREE ao_two_e_coul
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