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few modif in ao tc integ
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1dbde56439
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@ -50,7 +50,7 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
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call print_memory_usage()
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call print_memory_usage()
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PROVIDE mo_r_coef mo_l_coef
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PROVIDE mo_r_coef mo_l_coef
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PROVIDe ao_two_e_tc_tot
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PROVIDE ao_two_e_tc_tot
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if(ao_to_mo_tc_n3) then
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if(ao_to_mo_tc_n3) then
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@ -103,9 +103,30 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
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elseif(s == 11) then
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elseif(s == 11) then
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call wall_time(tt2)
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call wall_time(tt2)
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print*, ' 10 / mo_num done in (min)', (tt2-tt1)/60.d0
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print*, ' 10 / mo_num done in (min)', (tt2-tt1)/60.d0
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print*, ' estimated time required (min)', dble(mo_num-10)*(tt2-tt1)/600.d0
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print*, ' estimated time required (min)', dble(mo_num-10)*(tt2-tt1)/(60.d0*10.d0)
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elseif(s == 26) then
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call wall_time(tt2)
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print*, ' 25 / mo_num done in (min)', (tt2-tt1)/60.d0
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print*, ' estimated time required (min)', dble(mo_num-25)*(tt2-tt1)/(60.d0*25.d0)
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elseif(s == 51) then
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call wall_time(tt2)
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print*, ' 50 / mo_num done in (min)', (tt2-tt1)/60.d0
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print*, ' estimated time required (min)', dble(mo_num-50)*(tt2-tt1)/(60.d0*50.d0)
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elseif(s == 101) then
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call wall_time(tt2)
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print*, ' 100 / mo_num done in (min)', (tt2-tt1)/60.d0
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print*, ' estimated time required (min)', dble(mo_num-100)*(tt2-tt1)/(60.d0*100.d0)
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elseif(s == 201) then
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call wall_time(tt2)
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print*, ' 200 / mo_num done in (min)', (tt2-tt1)/60.d0
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print*, ' estimated time required (min)', dble(mo_num-200)*(tt2-tt1)/(60.d0*200.d0)
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elseif(s == 501) then
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call wall_time(tt2)
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print*, ' 500 / mo_num done in (min)', (tt2-tt1)/60.d0
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print*, ' estimated time required (min)', dble(mo_num-500)*(tt2-tt1)/(60.d0*500.d0)
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endif
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endif
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enddo ! s
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enddo ! s
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deallocate(a_jkp, a_kpq, a_pqr)
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deallocate(a_jkp, a_kpq, a_pqr)
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@ -131,7 +131,7 @@
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deallocate(tmp)
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deallocate(tmp)
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call wall_time(time1)
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call wall_time(time1)
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print*, ' wall time for int2_grad1_u12_ao_num & int2_grad1_u12_square_ao_num =', time1-time0
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print*, ' wall time for int2_grad1_u12_ao_num & int2_grad1_u12_square_ao_num = (min)', (time1-time0) / 60.d0
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call print_memory_usage()
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call print_memory_usage()
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END_PROVIDER
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END_PROVIDER
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@ -201,7 +201,8 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
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!$OMP END DO
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!$OMP END DO
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!$OMP END PARALLEL
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!$OMP END PARALLEL
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call clear_ao_map()
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!call clear_ao_map()
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FREE ao_integrals_map
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if(tc_integ_type .eq. "numeric") then
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if(tc_integ_type .eq. "numeric") then
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FREE int2_grad1_u12_ao_num int2_grad1_u12_square_ao_num
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FREE int2_grad1_u12_ao_num int2_grad1_u12_square_ao_num
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