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Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
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commit
09cf7da815
@ -13,6 +13,8 @@ subroutine write_tc_energy()
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! GS
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! GS
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! ---
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! ---
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call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,1), psi_det(1,1,1), N_int, hmono, htwoe, hthree, htot)
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allocate(E_TC_tmp(N_det), E_1e_tmp(N_det), E_2e_tmp(N_det), E_3e_tmp(N_det))
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allocate(E_TC_tmp(N_det), E_1e_tmp(N_det), E_2e_tmp(N_det), E_3e_tmp(N_det))
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!$OMP PARALLEL &
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!$OMP PARALLEL &
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@ -236,9 +236,13 @@ subroutine provide_int2_grad1_u12_ao()
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! ---
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! ---
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double precision :: tmp_omp
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call wall_time(time1)
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call wall_time(time1)
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PROVIDE ao_integrals_map
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PROVIDE ao_integrals_map
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tmp_omp = get_ao_two_e_integral(1, 1, 1, 1, ao_integrals_map)
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP SHARED(ao_num, tc_int_2e_ao, ao_integrals_map) &
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!$OMP SHARED(ao_num, tc_int_2e_ao, ao_integrals_map) &
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!$OMP PRIVATE(i, j, k, l)
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!$OMP PRIVATE(i, j, k, l)
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@ -136,11 +136,14 @@ subroutine do_work_on_gpu()
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integer :: i, j, l
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integer :: i, j, l
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double precision :: t1, t2
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double precision :: t1, t2
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double precision :: tmp
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double precision, external :: get_ao_two_e_integral
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double precision, external :: get_ao_two_e_integral
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call wall_time(t1)
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call wall_time(t1)
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PROVIDE ao_integrals_map
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PROVIDE ao_integrals_map
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tmp = get_ao_two_e_integral(1, 1, 1, 1, ao_integrals_map)
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP SHARED(ao_num, int_2e_ao, ao_integrals_map) &
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!$OMP SHARED(ao_num, int_2e_ao, ao_integrals_map) &
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!$OMP PRIVATE(i, j, k, l)
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!$OMP PRIVATE(i, j, k, l)
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