mirror of
https://github.com/LCPQ/quantum_package
synced 2025-04-10 18:51:38 +02:00
Working !
This commit is contained in:
Thomas Applencourt
parent
fbab2d613e
commit
cda3a5ee9c
@ -47,4 +47,4 @@ fi
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#${EMSL_API_ROOT}/EMSL_api.py get_basis_data --treat_l --save --path="${tmpfile}" --basis="${basis}"
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${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" --db_path="${EMSL_API_ROOT}/db/Pseudo.db"
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${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" --db_path="${EMSL_API_ROOT}/db/Pseudo.db"
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@ -253,7 +253,6 @@ if __name__ == "__main__":
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alpha_tot += alpha
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beta_tot += beta
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l_zeff.append(zeff)
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# _
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# /\ _| _| _|_ _ _ _ _|_ o _
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# /--\ (_| (_| |_ (_) (/_ /_ | | (_)
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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#L199>`_
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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#L219>`_
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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#L346>`_
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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#L366>`_
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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#L474>`_
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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#L494>`_
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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#L545>`_
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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#L565>`_
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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#L616>`_
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`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L636>`_
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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#L267>`_
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`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L287>`_
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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#L597>`_
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`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L617>`_
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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#L661>`_
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`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L681>`_
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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#L645>`_
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`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L665>`_
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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#L674>`_
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`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L694>`_
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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#L690>`_
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`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L710>`_
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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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@ -188,9 +188,9 @@ double precision, intent(in) :: a(3),g_a,b(3),g_b,c(3)
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integer kmax_max,lmax_max,ntot_max,nkl_max
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parameter (kmax_max=2,lmax_max=2,nkl_max=4)
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parameter (ntot_max=10)
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integer, intent(in) :: lmax,kmax,n_kl(kmax_max,0:lmax_max)
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integer, intent(in) :: lmax,kmax,n_kl(kmax,0:lmax)
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integer, intent(in) :: n_a(3),n_b(3)
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double precision, intent(in) :: v_kl(kmax_max,0:lmax_max),dz_kl(kmax_max,0:lmax_max)
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double precision, intent(in) :: v_kl(kmax,0:lmax),dz_kl(kmax,0:lmax)
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!
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@ -4,21 +4,93 @@
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END_DOC
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implicit none
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double precision :: alpha, beta, gama, delta
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integer :: i_c,num_A,num_B
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double precision :: A_center(3),B_center(3),C_center(3)
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integer :: power_A(3),power_B(3)
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integer :: i,j,k,l,n_pt_in,m
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double precision ::overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult, Vloc, Vpseudo, Vpseudo_num
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double precision :: dump
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integer :: nucl_numC
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! Important for OpenMP
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integer :: num_A,num_B
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double precision :: A_center(3),B_center(3),C_center(3)
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integer :: power_A(3),power_B(3)
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integer :: i,j,k,l,n_pt_in,m
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double precision ::overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
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ao_nucl_elec_integral = 0.d0
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ao_nucl_elec_integral = ao_nucl_elec_integral_pseudo ! 0.d0
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! _
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! /| / |_)
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! | / | \
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!
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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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!$OMP num_A,num_B,Z,c,n_pt_in) &
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!$OMP SHARED (ao_num,ao_prim_num,ao_expo_transp,ao_power,ao_nucl,nucl_coord,ao_coef_transp, &
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!$OMP n_pt_max_integrals,ao_nucl_elec_integral,nucl_num,nucl_charge)
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n_pt_in = n_pt_max_integrals
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!$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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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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do l=1,ao_prim_num(j)
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alpha = ao_expo_transp(l,j)
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do m=1,ao_prim_num(i)
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beta = ao_expo_transp(m,i)
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double precision :: c
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c = 0.d0
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do k = 1, nucl_num
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double precision :: Z
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Z = nucl_charge(k)
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C_center(1:3) = nucl_coord(k,1:3)
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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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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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enddo
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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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BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral_pseudo, (ao_num_align,ao_num)]
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BEGIN_DOC
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! interaction nuclear electron
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END_DOC
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implicit none
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double precision :: alpha, beta, gama, delta
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integer :: num_A,num_B
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double precision :: A_center(3),B_center(3),C_center(3)
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integer :: power_A(3),power_B(3)
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integer :: i,j,k,l,n_pt_in,m
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double precision :: Vloc, Vpseudo
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double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
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integer :: thread_num
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ao_nucl_elec_integral_pseudo = 0.d0
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!
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! | _ _ _. |
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! |_ (_) (_ (_| |
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!
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!! Parameters of the local part of pseudo:
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integer klocmax
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integer, allocatable :: n_k(:,:)
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@ -32,43 +104,22 @@
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call ezfio_get_pseudo_n_k(n_k)
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call ezfio_get_pseudo_dz_k(dz_k)
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! klocmax = 3
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!
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! integer :: n_k(3)
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! double precision :: v_k(3), dz_k(3)
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!
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! v_k(1) = 1.00000000d0
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! v_k(2) = 5.35838717
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! v_k(3) = -2.07764789
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!
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! n_k(1) = -1
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! n_k(2) = 1
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! n_k(3) = 0
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!
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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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!! Dump array
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integer, allocatable :: n_k_dump(:)
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double precision, allocatable :: v_k_dump(:), dz_k_dump(:)
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allocate(n_k_dump(1:klocmax), v_k_dump(1:klocmax), dz_k_dump(1:klocmax))
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print*, "nucl_num", nucl_num
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print*, "klocmax", klocmax
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print*, "n_k_ezfio", n_k
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print*, "v_k_ezfio",v_k
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print*, "dz_k_ezfio", dz_k
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!
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! |\ | _ ._ | _ _ _. |
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! | \| (_) | | | (_) (_ (_| |
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!
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!! Parameters of non local part of pseudo:
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integer :: kmax,lmax
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integer, allocatable :: n_kl(:,:,:)
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double precision, allocatable :: v_kl(:,:,:), dz_kl(:,:,:)
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integer :: kmax,lmax
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integer, allocatable :: n_kl(:,:,:)
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double precision, allocatable :: v_kl(:,:,:), dz_kl(:,:,:)
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call ezfio_get_pseudo_lmaxpo(lmax)
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call ezfio_get_pseudo_kmax(kmax)
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@ -81,55 +132,43 @@
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call ezfio_get_pseudo_v_kl(v_kl)
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call ezfio_get_pseudo_dz_kl(dz_kl)
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print*, "kmax", kmax
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print*, "lmax",lmax
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print*,"n_kl_ezfio", n_kl
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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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! integer :: n_kl(1,0:1)
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! double precision :: v_kl(1,0:1), dz_kl(1,0:1)
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! v_kl(1,0) =10.69640234
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! n_kl(1,0) = 0
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! dz_kl(1,0) = 1.32389367
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!
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! v_kl(1,1) = 10.11238853
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! n_kl(1,1) = 0
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! dz_kl(1,1) = 1.14052020
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!
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! print*, "kmax", kmax
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! print*, "lmax",lmax
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!
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! print*,"n_kl_ezfio", n_kl
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! print*,"v_kl_ezfio", v_kl
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! print*,"dz_kl_ezfio", dz_kl
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!! Dump array
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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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! _
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! / _. | _ |
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! \_ (_| | (_ |_| |
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!
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n_pt_in = n_pt_max_integrals
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do j = 1, ao_num
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write(output_monoints,*) 'Providing the nuclear electron pseudo integrals '
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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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call wall_time(wall_1)
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call cpu_time(cpu_1)
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print*, "J", j, "/", ao_num
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print*,"==================="
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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, &
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!$OMP v_k_dump,n_k_dump, dz_k_dump, n_kl_dump, v_kl_dump, dz_kl_dump, &
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!$OMP wall_0,wall_2,thread_num, output_monoints) &
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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_pseudo,nucl_num,nucl_charge, &
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!$OMP klocmax,lmax,kmax,v_k,n_k, dz_k, n_kl, v_kl, dz_kl, &
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!$OMP wall_1)
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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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do i = 1, ao_num
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@ -137,63 +176,66 @@
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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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do l=1,ao_prim_num(j)
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alpha = ao_expo_transp(l,j)
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do m=1,ao_prim_num(i)
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beta = ao_expo_transp(m,i)
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beta = ao_expo_transp(m,i)
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double precision :: c
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c = 0.d0
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do k = 1, nucl_num
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double precision :: Z
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Z = nucl_charge(k)
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C_center(1:3) = nucl_coord(k,1:3)
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v_k_dump = v_k(k,1:klocmax)
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n_k_dump = n_k(k,1:klocmax)
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dz_k_dump = dz_k(k,1:klocmax)
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double precision :: c
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c = 0.d0
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do k = 1, nucl_num
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double precision :: Z
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Z = nucl_charge(k)
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c = c + Vloc(klocmax, v_k_dump,n_k_dump, dz_k_dump, &
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A_center,power_A,alpha,B_center,power_B,beta,C_center)
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C_center(1:3) = nucl_coord(k,1:3)
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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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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_ump(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
|
||||
! print*, "alpha", alpha
|
||||
! print*, "B_center", B_center
|
||||
! print*, "power_B", power_B
|
||||
! print*, "beta", beta
|
||||
! print*, "C_center",C_center
|
||||
|
||||
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)
|
||||
dump = Vpseudo(lmax,kmax,v_kl_dump,n_kl_dump,dz_kl_dump,A_center,power_A,alpha,B_center,power_B,beta,C_center)
|
||||
print*, dump
|
||||
! 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)
|
||||
|
||||
! print*, "#################"
|
||||
! print*, "#################"
|
||||
n_kl_dump = n_kl(k,1:kmax,0:lmax)
|
||||
v_kl_dump = v_kl(k,1:kmax,0:lmax)
|
||||
dz_kl_dump = dz_kl(k,1:kmax,0:lmax)
|
||||
|
||||
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)
|
||||
|
||||
enddo
|
||||
ao_nucl_elec_integral_pseudo(i,j) = ao_nucl_elec_integral_pseudo(i,j) + &
|
||||
ao_coef_transp(l,j)*ao_coef_transp(m,i)*c
|
||||
enddo
|
||||
enddo
|
||||
ao_nucl_elec_integral(i,j) = ao_nucl_elec_integral(i,j) + &
|
||||
ao_coef_transp(l,j)*ao_coef_transp(m,i)*c
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall_2)
|
||||
if (thread_num == 0) then
|
||||
if (wall_2 - wall_0 > 1.d0) then
|
||||
wall_0 = wall_2
|
||||
write(output_monoints,*) 100.*float(j)/float(ao_num), '% in ', &
|
||||
wall_2-wall_1, 's'
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
|
||||
! _
|
||||
! | \ _ _. | | _ _ _. _|_ _
|
||||
! |_/ (/_ (_| | | (_) (_ (_| |_ (/_
|
||||
!
|
||||
|
||||
deallocate(n_k,v_k, dz_k)
|
||||
deallocate(n_k_dump,v_k_dump, dz_k_dump)
|
||||
|
||||
deallocate(n_kl,v_kl, dz_kl)
|
||||
deallocate(n_kl_dump,v_kl_dump, dz_kl_dump)
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -210,7 +252,6 @@ END_PROVIDER
|
||||
integer :: power_A(3),power_B(3)
|
||||
integer :: i,j,k,l,n_pt_in,m
|
||||
double precision ::overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
|
||||
integer :: nucl_numC
|
||||
! Important for OpenMP
|
||||
|
||||
ao_nucl_elec_integral_per_atom = 0.d0
|
||||
|
||||
@ -1,4 +1,5 @@
|
||||
pseudo
|
||||
do_pseudo logical
|
||||
klocmax integer
|
||||
v_k double precision (nuclei_nucl_num,pseudo_klocmax)
|
||||
n_k integer (nuclei_nucl_num,pseudo_klocmax)
|
||||
@ -7,4 +8,4 @@ pseudo
|
||||
kmax integer
|
||||
v_kl double precision (nuclei_nucl_num,pseudo_kmax,pseudo_lmaxpo)
|
||||
n_kl integer (nuclei_nucl_num,pseudo_kmax,pseudo_lmaxpo)
|
||||
dz_kl double precision (nuclei_nucl_num,pseudo_kmax,pseudo_lmaxpo)
|
||||
dz_kl double precision (nuclei_nucl_num,pseudo_kmax,pseudo_lmaxpo)
|
||||
|
||||
Loading…
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Reference in New Issue
Block a user