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https://github.com/LCPQ/quantum_package
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New int.f90 working with A=B=C
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@ -560,12 +560,22 @@ double precision int_prod_bessel_loc,binom,accu,prod,ylm,bigI,arg
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Vloc=0.d0
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return
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endif
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freal=dexp(-g_a*ac**2-g_b*bc**2)
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ntotA=n_a(1)+n_a(2)+n_a(3)
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ntotB=n_b(1)+n_b(2)+n_b(3)
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ntot=ntotA+ntotB
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if(ac.eq.0.d0.and.bc.eq.0.d0)then
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accu=0.d0
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do k=1,klocmax
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accu=accu+v_k(k)*crochet(n_k(k)+2+ntot,g_a+g_b+dz_k(k))
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enddo
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Vloc=accu*fourpi*bigI(0,0,0,0,n_a(1)+n_b(1),n_a(2)+n_b(2),n_a(3)+n_b(3))
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return
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endif
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freal=dexp(-g_a*ac**2-g_b*bc**2)
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d2=0.d0
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do i=1,3
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d(i)=g_a*(a(i)-c(i))+g_b*(b(i)-c(i))
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@ -8,17 +8,41 @@
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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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double precision ::overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult, Vloc
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integer :: nucl_numC
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! Important for OpenMP
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ao_nucl_elec_integral = 0.d0
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!
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! | _ _ _. |
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! |_ (_) (_ (_| |
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!
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integer klocmax
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integer, allocatable :: n_k(:)
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double precision, allocatable :: v_k(:), dz_k(:)
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call ezfio_get_pseudo_klocmax(klocmax)
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allocate(n_k(klocmax),v_k(klocmax), dz_k(klocmax))
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call ezfio_get_pseudo_v_k(v_k)
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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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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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!$OMP PARALLEL &
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!$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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!$OMP num_A, num_B, Z, c, n_pt_in,&
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!$OMP v_k, n_k, dz_k, klocmax) &
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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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@ -51,6 +75,14 @@
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C_center(2) = nucl_coord(k,2)
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C_center(3) = nucl_coord(k,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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print*, A_center
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print*, B_center
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print*, C_center
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print*, Vloc(klocmax,v_k,n_k,dz_k,A_center,power_A,alpha,B_center,power_B,beta,C_center)
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! c = c + Z*Vloc(klocmax,v_k,n_k,dz_k,A_center,power_A,alpha,B_center,power_B,beta,C_center)
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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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@ -137,18 +137,30 @@ program compute_integrals_pseudo
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! \_ (_| | (_ |_| |
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!
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write(*,*)'a?'
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read*,a(1),a(2),a(3)
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! write(*,*)'a?'
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! read*,a(1),a(2),a(3)
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!write(*,*)'b?'
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!read*,b(1),b(2),b(3)
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b(1)=-0.1d0
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b(2)=-0.2d0
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b(3)=0.3d0
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!write(*,*)'a?'
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!read*,c(1),c(2),c(3)
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c(1)=0.1d0
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c(2)=0.2d0
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c(3)=0.3d0
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! b(1)=-0.1d0
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! b(2)=-0.2d0
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! b(3)=0.3d0
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! !write(*,*)'a?'
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! !read*,c(1),c(2),c(3)
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! c(1)=0.1d0
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! c(2)=0.2d0
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! c(3)=0.3d0
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a(1)= 0.d0
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a(2)= 0.d0
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a(3)= 0.d0
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b(1)= 0.d0
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b(2)= 0.d0
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b(3)= 0.d0
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c(1)= 0.d0
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c(2)= 0.d0
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c(3)= 0.d0
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print*,'ntps? rmax for brute force integration'
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read*,npts,rmax
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