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Remove open mp and add tmp array
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Thomas Applencourt
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@ -102,38 +102,38 @@ Documentation
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`ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L1>`_
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interaction nuclear electron
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`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L171>`_
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`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L199>`_
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ao_nucl_elec_integral_per_atom(i,j,k) = -<AO(i)|1/|r-Rk|AO(j)>
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where Rk is the geometry of the kth atom
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`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L318>`_
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`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L346>`_
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Undocumented
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`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L446>`_
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`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L474>`_
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Undocumented
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`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L517>`_
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`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L545>`_
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Undocumented
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`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L588>`_
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`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L616>`_
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Undocumented
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`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L239>`_
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`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L267>`_
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Undocumented
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`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L569>`_
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`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L597>`_
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Undocumented
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`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L633>`_
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`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L661>`_
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Undocumented
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`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L617>`_
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`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L645>`_
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Undocumented
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`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L646>`_
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`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L674>`_
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Undocumented
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`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L662>`_
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`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L690>`_
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Undocumented
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`mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_mo_ints.irp.f#L1>`_
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@ -48,7 +48,10 @@
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! dz_k(1) = 5.35838717
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! dz_k(2) = 3.67918975
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! dz_k(3) = 1.60507673
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print*, "======================="
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print*, "======================="
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print*, "======================="
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print*, "nucl_num", nucl_num
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print*, "klocmax", klocmax
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@ -85,6 +88,10 @@
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print*,"v_kl_ezfio", v_kl
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print*,"dz_kl_ezfio", dz_kl
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print*, "======================="
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print*, "======================="
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print*, "======================="
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! lmax = 1
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! kmax = 1
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@ -108,29 +115,31 @@
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! print*,"dz_kl_ezfio", dz_kl
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, k, l, m, alpha, beta, A_center, B_center, C_center, power_A, power_B, &
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!$OMP num_A, num_B, Z, c, n_pt_in, dump) &
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!$OMP SHARED (ao_num,ao_prim_num,ao_expo_transp,ao_power,ao_nucl,nucl_coord,ao_coef_transp, &
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!$OMP n_pt_max_integrals,ao_nucl_elec_integral,nucl_num,nucl_charge,nucl_label, &
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!$OMP v_k, n_k, dz_k, klocmax, &
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!$OMP lmax,kmax,v_kl,n_kl,dz_kl)
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integer, allocatable :: n_kl_dump(:,:)
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double precision, allocatable :: v_kl_dump(:,:), dz_kl_dump(:,:)
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allocate(n_kl_dump(kmax,0:lmax), v_kl_dump(kmax,0:lmax), dz_kl_dump(kmax,0:lmax))
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n_pt_in = n_pt_max_integrals
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!$OMP DO SCHEDULE (guided)
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do j = 1, ao_num
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num_A = ao_nucl(j)
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power_A(1:3)= ao_power(j,1:3)
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A_center(1:3) = nucl_coord(num_A,1:3)
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print*, "J", j, "/", ao_num
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print*,"==================="
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do i = 1, ao_num
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num_B = ao_nucl(i)
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power_B(1:3)= ao_power(i,1:3)
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B_center(1:3) = nucl_coord(num_B,1:3)
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print*, "i", i, "/", ao_num
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do l=1,ao_prim_num(j)
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alpha = ao_expo_transp(l,j)
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@ -145,31 +154,37 @@
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C_center(1:3) = nucl_coord(k,1:3)
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print*, j, "j /", ao_num
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print*, l, "l /", ao_prim_num(j)
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print*, i, "i /", ao_num
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print*, m, "m /", ao_prim_num(i)
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c = c - Z*NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in)
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c = c + Vloc( klocmax ,v_k(k,:) ,n_k(k,:) ,dz_k(k,:), A_center,power_A,alpha,B_center,power_B,beta,C_center)
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print*, "lmax",lmax
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print*, "kmax",kmax
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print*, "v_kl",v_kl(k,:,:)
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print*, "n_kl",n_kl(k,:,:)
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print*, "dz_kl",dz_kl(k,:,:)
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print*, "A_center", A_center
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print*, "power_A",power_A
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print*, "Alpha_B", alpha
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print*, "B_center", B_center
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print*, "power_B", power_B
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print*, "beta", beta
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print*, "C_center",C_center
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c = c + Vpseudo(lmax,kmax,v_kl(k,:,:),n_kl(k,:,:),dz_kl(k,:,:),A_center,power_A,alpha,B_center,power_B,beta,C_center)
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! c = c - Vps(A_center,power_A,alpha,B_center,power_B,beta,C_center,klocmax,v_k,n_k,dz_k,lmax,kmax,v_kl,n_kl,dz_kl)
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n_kl_dump = n_kl(k,1:kmax,0:lmax)
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v_kl_dump = v_kl(k,1:kmax,0:lmax)
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dz_kl_dump = dz_kl(k,1:kmax,0:lmax)
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! print*, "lmax",lmax
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! print*, "kmax",kmax
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! print*, "v_kl",v_kl_dump
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! print*, "n_kl",n_kl_dump
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! print*, n_kl_dump(1,0)
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! print*, n_kl_dump(1,1)
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! print*, "dz_kl",dz_kl_dump
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! print*, dz_kl_dump(1,0)
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! print*, dz_kl_dump(1,1)
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! print*, "A_center", A_center
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! print*, "power_A",power_A
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! print*, "alpha", alpha
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! print*, "B_center", B_center
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! print*, "power_B", power_B
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! print*, "beta", beta
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! print*, "C_center",C_center
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! c = c + Vpseudo(lmax,kmax,v_kl_dump,n_kl_dump,dz_kl_dump,A_center,power_A,alpha,B_center,power_B,beta,C_center)
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! c = c - Vps(A_center,power_A,alpha,B_center,power_B,beta,C_center,klocmax,v_k,n_k,dz_k,lmax,kmax,v_kl,n_kl,dz_kl)
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! print*, "#################"
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! print*, "#################"
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enddo
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ao_nucl_elec_integral(i,j) = ao_nucl_elec_integral(i,j) + &
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ao_coef_transp(l,j)*ao_coef_transp(m,i)*c
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@ -177,8 +192,6 @@
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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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END_PROVIDER
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