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few modif in ao tc integ

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This commit is contained in:
AbdAmmar 2024-03-19 17:23:41 +01:00
parent 1dbde56439
commit 83ed57312d
3 changed files with 26 additions and 4 deletions
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25
plugins/local/bi_ort_ints/total_twoe_pot.irp.f
View File

@ -50,7 +50,7 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
call print_memory_usage() call print_memory_usage()
PROVIDE mo_r_coef mo_l_coef PROVIDE mo_r_coef mo_l_coef
PROVIDe ao_two_e_tc_tot PROVIDE ao_two_e_tc_tot
if(ao_to_mo_tc_n3) then if(ao_to_mo_tc_n3) then
@ -103,9 +103,30 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
elseif(s == 11) then elseif(s == 11) then
call wall_time(tt2) call wall_time(tt2)
print*, ' 10 / mo_num done in (min)', (tt2-tt1)/60.d0 print*, ' 10 / mo_num done in (min)', (tt2-tt1)/60.d0
print*, ' estimated time required (min)', dble(mo_num-10)*(tt2-tt1)/600.d0 print*, ' estimated time required (min)', dble(mo_num-10)*(tt2-tt1)/(60.d0*10.d0)
elseif(s == 26) then
call wall_time(tt2)
print*, ' 25 / mo_num done in (min)', (tt2-tt1)/60.d0
print*, ' estimated time required (min)', dble(mo_num-25)*(tt2-tt1)/(60.d0*25.d0)
elseif(s == 51) then
call wall_time(tt2)
print*, ' 50 / mo_num done in (min)', (tt2-tt1)/60.d0
print*, ' estimated time required (min)', dble(mo_num-50)*(tt2-tt1)/(60.d0*50.d0)
elseif(s == 101) then
call wall_time(tt2)
print*, ' 100 / mo_num done in (min)', (tt2-tt1)/60.d0
print*, ' estimated time required (min)', dble(mo_num-100)*(tt2-tt1)/(60.d0*100.d0)
elseif(s == 201) then
call wall_time(tt2)
print*, ' 200 / mo_num done in (min)', (tt2-tt1)/60.d0
print*, ' estimated time required (min)', dble(mo_num-200)*(tt2-tt1)/(60.d0*200.d0)
elseif(s == 501) then
call wall_time(tt2)
print*, ' 500 / mo_num done in (min)', (tt2-tt1)/60.d0
print*, ' estimated time required (min)', dble(mo_num-500)*(tt2-tt1)/(60.d0*500.d0)
endif endif
enddo ! s enddo ! s
deallocate(a_jkp, a_kpq, a_pqr) deallocate(a_jkp, a_kpq, a_pqr)

2
plugins/local/non_h_ints_mu/tc_integ_num.irp.f
View File

@ -131,7 +131,7 @@
deallocate(tmp) deallocate(tmp)
call wall_time(time1) call wall_time(time1)
print*, ' wall time for int2_grad1_u12_ao_num & int2_grad1_u12_square_ao_num =', time1-time0 print*, ' wall time for int2_grad1_u12_ao_num & int2_grad1_u12_square_ao_num = (min)', (time1-time0) / 60.d0
call print_memory_usage() call print_memory_usage()
END_PROVIDER END_PROVIDER

3
plugins/local/non_h_ints_mu/total_tc_int.irp.f
View File

@ -201,7 +201,8 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
call clear_ao_map() !call clear_ao_map()
FREE ao_integrals_map
if(tc_integ_type .eq. "numeric") then if(tc_integ_type .eq. "numeric") then
FREE int2_grad1_u12_ao_num int2_grad1_u12_square_ao_num FREE int2_grad1_u12_ao_num int2_grad1_u12_square_ao_num