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renamed in mo_coef mo_cart_coef in localization_pipek_sub.irp.f
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a29471dd43
@ -26,12 +26,12 @@ subroutine grad_pipek(tmp_n, tmp_list_size, tmp_list, v_grad, max_elem, norm_gra
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j = tmp_list(tmp_j)
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do tmp_i = 1, tmp_list_size
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i = tmp_list(tmp_i)
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do rho = 1, ao_num ! loop over all the AOs
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do rho = 1, ao_cart_num ! loop over all the AOs
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do b = 1, nucl_n_aos(a) ! loop over the number of AOs which belongs to the nuclei a
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mu = nucl_aos(a,b) ! AO centered on atom a
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tmp_int(tmp_i,tmp_j) = tmp_int(tmp_i,tmp_j) + 0.5d0 * (mo_coef(rho,i) * ao_overlap(rho,mu) * mo_coef(mu,j) &
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+ mo_coef(mu,i) * ao_overlap(mu,rho) * mo_coef(rho,j))
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tmp_int(tmp_i,tmp_j) = tmp_int(tmp_i,tmp_j) + 0.5d0 * (mo_cart_coef(rho,i) * ao_cart_overlap(rho,mu) * mo_cart_coef(mu,j) &
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+ mo_cart_coef(mu,i) * ao_cart_overlap(mu,rho) * mo_cart_coef(rho,j))
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enddo
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enddo
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@ -112,12 +112,12 @@ end subroutine grad_pipek
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! | tmp_int(tmp_list_size,tmp_list_size) | | Temporary array to store the integrals |
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! | tmp_accu(tmp_list_size,tmp_list_size) | | Temporary array to store a matrix |
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! | | | product and compute tmp_int |
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! | CS(tmp_list_size,ao_num) | | Array to store the result of mo_coef * ao_overlap |
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! | tmp_mo_coef(ao_num,tmp_list_size) | | Array to store just the useful MO coefficients |
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! | CS(tmp_list_size,ao_cart_num) | | Array to store the result of mo_cart_coef * ao_cart_overlap |
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! | tmp_mo_cart_coef(ao_cart_num,tmp_list_size) | | Array to store just the useful MO coefficients |
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! | | | depending of the mo_class |
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! | tmp_mo_coef2(nucl_n_aos(a),tmp_list_size) | | Array to store just the useful MO coefficients |
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! | tmp_mo_cart_coef2(nucl_n_aos(a),tmp_list_size) | | Array to store just the useful MO coefficients |
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! | | | depending of the nuclei |
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! | tmp_CS(tmp_list_size,nucl_n_aos(a)) | | Array to store just the useful mo_coef * ao_overlap |
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! | tmp_CS(tmp_list_size,nucl_n_aos(a)) | | Array to store just the useful mo_cart_coef * ao_cart_overlap |
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! | | | values depending of the nuclei |
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! | a | | index to loop over the nuclei |
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! | b | | index to loop over the AOs which belongs to the nuclei a |
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@ -135,7 +135,7 @@ subroutine gradient_PM(tmp_n, tmp_list_size, tmp_list, v_grad, max_elem, norm_gr
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integer, intent(in) :: tmp_n, tmp_list_size, tmp_list(tmp_list_size)
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double precision, intent(out) :: v_grad(tmp_n), max_elem, norm_grad
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double precision, allocatable :: m_grad(:,:), tmp_int(:,:), CS(:,:), tmp_mo_coef(:,:), tmp_mo_coef2(:,:),tmp_accu(:,:),tmp_CS(:,:)
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double precision, allocatable :: m_grad(:,:), tmp_int(:,:), CS(:,:), tmp_mo_cart_coef(:,:), tmp_mo_cart_coef2(:,:),tmp_accu(:,:),tmp_CS(:,:)
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integer :: i,j,k,tmp_i,tmp_j,tmp_k, a, b, mu ,rho
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double precision :: t1,t2,t3
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@ -146,20 +146,20 @@ subroutine gradient_PM(tmp_n, tmp_list_size, tmp_list, v_grad, max_elem, norm_gr
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! Allocation
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allocate(m_grad(tmp_list_size, tmp_list_size), tmp_int(tmp_list_size, tmp_list_size),tmp_accu(tmp_list_size, tmp_list_size))
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allocate(CS(tmp_list_size,ao_num),tmp_mo_coef(ao_num,tmp_list_size))
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allocate(CS(tmp_list_size,ao_cart_num),tmp_mo_cart_coef(ao_cart_num,tmp_list_size))
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! submatrix of the mo_coef
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! submatrix of the mo_cart_coef
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do tmp_i = 1, tmp_list_size
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i = tmp_list(tmp_i)
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do j = 1, ao_num
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do j = 1, ao_cart_num
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tmp_mo_coef(j,tmp_i) = mo_coef(j,i)
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tmp_mo_cart_coef(j,tmp_i) = mo_cart_coef(j,i)
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enddo
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enddo
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call dgemm('T','N',tmp_list_size,ao_num,ao_num,1d0,tmp_mo_coef,size(tmp_mo_coef,1),ao_overlap,size(ao_overlap,1),0d0,CS,size(CS,1))
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call dgemm('T','N',tmp_list_size,ao_cart_num,ao_cart_num,1d0,tmp_mo_cart_coef,size(tmp_mo_cart_coef,1),ao_cart_overlap,size(ao_cart_overlap,1),0d0,CS,size(CS,1))
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m_grad = 0d0
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@ -171,22 +171,22 @@ subroutine gradient_PM(tmp_n, tmp_list_size, tmp_list, v_grad, max_elem, norm_gr
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! do b = 1, nucl_n_aos(a) ! loop over the number of AOs which belongs to the nuclei a
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! mu = nucl_aos(a,b)
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! tmp_int(tmp_i,tmp_j) = tmp_int(tmp_i,tmp_j) + 0.5d0 * (CS(tmp_i,mu) * tmp_mo_coef(mu,tmp_j) + tmp_mo_coef(mu,tmp_i) * CS(tmp_j,mu))
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! tmp_int(tmp_i,tmp_j) = tmp_int(tmp_i,tmp_j) + 0.5d0 * (CS(tmp_i,mu) * tmp_mo_cart_coef(mu,tmp_j) + tmp_mo_cart_coef(mu,tmp_i) * CS(tmp_j,mu))
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! ! (mo_coef(rho,i) * ao_overlap(rho,mu) * mo_coef(mu,j) &
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! !+ mo_coef(mu,i) * ao_overlap(mu,rho) * mo_coef(rho,j))
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! ! (mo_cart_coef(rho,i) * ao_cart_overlap(rho,mu) * mo_cart_coef(mu,j) &
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! !+ mo_cart_coef(mu,i) * ao_cart_overlap(mu,rho) * mo_cart_coef(rho,j))
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! enddo
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! enddo
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!enddo
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allocate(tmp_mo_coef2(nucl_n_aos(a),tmp_list_size),tmp_CS(tmp_list_size,nucl_n_aos(a)))
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allocate(tmp_mo_cart_coef2(nucl_n_aos(a),tmp_list_size),tmp_CS(tmp_list_size,nucl_n_aos(a)))
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do tmp_i = 1, tmp_list_size
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do b = 1, nucl_n_aos(a)
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mu = nucl_aos(a,b)
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tmp_mo_coef2(b,tmp_i) = tmp_mo_coef(mu,tmp_i)
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tmp_mo_cart_coef2(b,tmp_i) = tmp_mo_cart_coef(mu,tmp_i)
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enddo
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enddo
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@ -200,7 +200,7 @@ subroutine gradient_PM(tmp_n, tmp_list_size, tmp_list, v_grad, max_elem, norm_gr
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enddo
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enddo
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call dgemm('N','N',tmp_list_size,tmp_list_size,nucl_n_aos(a),1d0,tmp_CS,size(tmp_CS,1),tmp_mo_coef2,size(tmp_mo_coef2,1),0d0,tmp_accu,size(tmp_accu,1))
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call dgemm('N','N',tmp_list_size,tmp_list_size,nucl_n_aos(a),1d0,tmp_CS,size(tmp_CS,1),tmp_mo_cart_coef2,size(tmp_mo_cart_coef2,1),0d0,tmp_accu,size(tmp_accu,1))
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do tmp_j = 1, tmp_list_size
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do tmp_i = 1, tmp_list_size
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@ -210,7 +210,7 @@ subroutine gradient_PM(tmp_n, tmp_list_size, tmp_list, v_grad, max_elem, norm_gr
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enddo
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enddo
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deallocate(tmp_mo_coef2,tmp_CS)
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deallocate(tmp_mo_cart_coef2,tmp_CS)
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do tmp_j = 1, tmp_list_size
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do tmp_i = 1, tmp_list_size
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@ -247,7 +247,7 @@ subroutine gradient_PM(tmp_n, tmp_list_size, tmp_list, v_grad, max_elem, norm_gr
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print*, 'Norm of the gradient:', norm_grad
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! Deallocation
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deallocate(m_grad,tmp_int,CS,tmp_mo_coef)
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deallocate(m_grad,tmp_int,CS,tmp_mo_cart_coef)
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call wall_time(t2)
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t3 = t2 - t1
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@ -285,12 +285,12 @@ subroutine hess_pipek(tmp_n, tmp_list_size, tmp_list, H)
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j = tmp_list(tmp_j)
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do tmp_i = 1, tmp_list_size
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i = tmp_list(tmp_i)
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do rho = 1, ao_num
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do rho = 1, ao_cart_num
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do b = 1, nucl_n_aos(a) ! loop over the number of AOs which belongs to the nuclei a
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mu = nucl_aos(a,b)
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tmp_int(tmp_i,tmp_j) = tmp_int(tmp_i,tmp_j) + 0.5d0 * (mo_coef(rho,i) * ao_overlap(rho,mu) * mo_coef(mu,j) &
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+ mo_coef(mu,i) * ao_overlap(mu,rho) * mo_coef(rho,j))
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tmp_int(tmp_i,tmp_j) = tmp_int(tmp_i,tmp_j) + 0.5d0 * (mo_cart_coef(rho,i) * ao_cart_overlap(rho,mu) * mo_cart_coef(mu,j) &
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+ mo_cart_coef(mu,i) * ao_cart_overlap(mu,rho) * mo_cart_coef(rho,j))
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enddo
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enddo
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@ -348,7 +348,7 @@ subroutine hessian_PM(tmp_n, tmp_list_size, tmp_list, H)
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integer, intent(in) :: tmp_n, tmp_list_size, tmp_list(tmp_list_size)
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double precision, intent(out) :: H(tmp_n)
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double precision, allocatable :: beta(:,:),tmp_int(:,:),CS(:,:),tmp_mo_coef(:,:),tmp_mo_coef2(:,:),tmp_accu(:,:),tmp_CS(:,:)
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double precision, allocatable :: beta(:,:),tmp_int(:,:),CS(:,:),tmp_mo_cart_coef(:,:),tmp_mo_cart_coef2(:,:),tmp_accu(:,:),tmp_CS(:,:)
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integer :: i,j,tmp_k,tmp_i, tmp_j, a,b,rho,mu
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double precision :: max_elem, t1,t2,t3
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@ -359,20 +359,20 @@ subroutine hessian_PM(tmp_n, tmp_list_size, tmp_list, H)
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! Allocation
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allocate(beta(tmp_list_size,tmp_list_size),tmp_int(tmp_list_size,tmp_list_size),tmp_accu(tmp_list_size,tmp_list_size))
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allocate(CS(tmp_list_size,ao_num),tmp_mo_coef(ao_num,tmp_list_size))
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allocate(CS(tmp_list_size,ao_cart_num),tmp_mo_cart_coef(ao_cart_num,tmp_list_size))
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beta = 0d0
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do tmp_i = 1, tmp_list_size
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i = tmp_list(tmp_i)
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do j = 1, ao_num
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do j = 1, ao_cart_num
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tmp_mo_coef(j,tmp_i) = mo_coef(j,i)
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tmp_mo_cart_coef(j,tmp_i) = mo_cart_coef(j,i)
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enddo
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enddo
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call dgemm('T','N',tmp_list_size,ao_num,ao_num,1d0,tmp_mo_coef,size(tmp_mo_coef,1),ao_overlap,size(ao_overlap,1),0d0,CS,size(CS,1))
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call dgemm('T','N',tmp_list_size,ao_cart_num,ao_cart_num,1d0,tmp_mo_cart_coef,size(tmp_mo_cart_coef,1),ao_cart_overlap,size(ao_cart_overlap,1),0d0,CS,size(CS,1))
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do a = 1, nucl_num ! loop over the nuclei
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tmp_int = 0d0
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@ -382,22 +382,22 @@ subroutine hessian_PM(tmp_n, tmp_list_size, tmp_list, H)
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! do b = 1, nucl_n_aos(a) ! loop over the number of AOs which belongs to the nuclei a
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! mu = nucl_aos(a,b)
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! tmp_int(tmp_i,tmp_j) = tmp_int(tmp_i,tmp_j) + 0.5d0 * (CS(tmp_i,mu) * tmp_mo_coef(mu,tmp_j) + tmp_mo_coef(mu,tmp_i) * CS(tmp_j,mu))
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! tmp_int(tmp_i,tmp_j) = tmp_int(tmp_i,tmp_j) + 0.5d0 * (CS(tmp_i,mu) * tmp_mo_cart_coef(mu,tmp_j) + tmp_mo_cart_coef(mu,tmp_i) * CS(tmp_j,mu))
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! ! (mo_coef(rho,i) * ao_overlap(rho,mu) * mo_coef(mu,j) &
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! !+ mo_coef(mu,i) * ao_overlap(mu,rho) * mo_coef(rho,j))
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! ! (mo_cart_coef(rho,i) * ao_cart_overlap(rho,mu) * mo_cart_coef(mu,j) &
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! !+ mo_cart_coef(mu,i) * ao_cart_overlap(mu,rho) * mo_cart_coef(rho,j))
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! enddo
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! enddo
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!enddo
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allocate(tmp_mo_coef2(nucl_n_aos(a),tmp_list_size),tmp_CS(tmp_list_size,nucl_n_aos(a)))
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allocate(tmp_mo_cart_coef2(nucl_n_aos(a),tmp_list_size),tmp_CS(tmp_list_size,nucl_n_aos(a)))
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do tmp_i = 1, tmp_list_size
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do b = 1, nucl_n_aos(a)
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mu = nucl_aos(a,b)
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tmp_mo_coef2(b,tmp_i) = tmp_mo_coef(mu,tmp_i)
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tmp_mo_cart_coef2(b,tmp_i) = tmp_mo_cart_coef(mu,tmp_i)
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enddo
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enddo
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@ -411,7 +411,7 @@ subroutine hessian_PM(tmp_n, tmp_list_size, tmp_list, H)
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enddo
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enddo
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call dgemm('N','N',tmp_list_size,tmp_list_size,nucl_n_aos(a),1d0,tmp_CS,size(tmp_CS,1),tmp_mo_coef2,size(tmp_mo_coef2,1),0d0,tmp_accu,size(tmp_accu,1))
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call dgemm('N','N',tmp_list_size,tmp_list_size,nucl_n_aos(a),1d0,tmp_CS,size(tmp_CS,1),tmp_mo_cart_coef2,size(tmp_mo_cart_coef2,1),0d0,tmp_accu,size(tmp_accu,1))
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do tmp_j = 1, tmp_list_size
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do tmp_i = 1, tmp_list_size
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@ -421,7 +421,7 @@ subroutine hessian_PM(tmp_n, tmp_list_size, tmp_list, H)
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enddo
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enddo
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deallocate(tmp_mo_coef2,tmp_CS)
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deallocate(tmp_mo_cart_coef2,tmp_CS)
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! Calculation
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do tmp_j = 1, tmp_list_size
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@ -474,12 +474,12 @@ subroutine compute_crit_pipek(criterion)
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tmp_int = 0d0
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do i = 1, mo_num
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do rho = 1, ao_num ! loop over all the AOs
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do rho = 1, ao_cart_num ! loop over all the AOs
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do b = 1, nucl_n_aos(a) ! loop over the number of AOs which belongs to the nuclei a
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mu = nucl_aos(a,b)
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tmp_int(i,i) = tmp_int(i,i) + 0.5d0 * (mo_coef(rho,i) * ao_overlap(rho,mu) * mo_coef(mu,i) &
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+ mo_coef(mu,i) * ao_overlap(mu,rho) * mo_coef(rho,i))
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tmp_int(i,i) = tmp_int(i,i) + 0.5d0 * (mo_cart_coef(rho,i) * ao_cart_overlap(rho,mu) * mo_cart_coef(mu,i) &
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+ mo_cart_coef(mu,i) * ao_cart_overlap(mu,rho) * mo_cart_coef(rho,i))
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enddo
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enddo
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@ -526,12 +526,12 @@ subroutine criterion_PM(tmp_list_size,tmp_list,criterion)
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print*,'---criterion_PM---'
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! Allocation
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allocate(tmp_int(tmp_list_size, tmp_list_size),CS(mo_num,ao_num))
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allocate(tmp_int(tmp_list_size, tmp_list_size),CS(mo_num,ao_cart_num))
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! Initialization
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criterion = 0d0
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call dgemm('T','N',mo_num,ao_num,ao_num,1d0,mo_coef,size(mo_coef,1),ao_overlap,size(ao_overlap,1),0d0,CS,size(CS,1))
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call dgemm('T','N',mo_num,ao_cart_num,ao_cart_num,1d0,mo_cart_coef,size(mo_cart_coef,1),ao_cart_overlap,size(ao_cart_overlap,1),0d0,CS,size(CS,1))
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do a = 1, nucl_num ! loop over the nuclei
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tmp_int = 0d0
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@ -541,10 +541,10 @@ subroutine criterion_PM(tmp_list_size,tmp_list,criterion)
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do b = 1, nucl_n_aos(a) ! loop over the number of AOs which belongs to the nuclei a
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mu = nucl_aos(a,b)
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tmp_int(tmp_i,tmp_i) = tmp_int(tmp_i,tmp_i) + 0.5d0 * (CS(i,mu) * mo_coef(mu,i) + mo_coef(mu,i) * CS(i,mu))
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tmp_int(tmp_i,tmp_i) = tmp_int(tmp_i,tmp_i) + 0.5d0 * (CS(i,mu) * mo_cart_coef(mu,i) + mo_cart_coef(mu,i) * CS(i,mu))
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! (mo_coef(rho,i) * ao_overlap(rho,mu) * mo_coef(mu,j) &
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!+ mo_coef(mu,i) * ao_overlap(mu,rho) * mo_coef(rho,j))
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! (mo_cart_coef(rho,i) * ao_cart_overlap(rho,mu) * mo_cart_coef(mu,j) &
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!+ mo_cart_coef(mu,i) * ao_cart_overlap(mu,rho) * mo_cart_coef(rho,j))
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enddo
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enddo
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@ -575,7 +575,7 @@ subroutine criterion_PM_v3(tmp_list_size,tmp_list,criterion)
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integer, intent(in) :: tmp_list_size, tmp_list(tmp_list_size)
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double precision, intent(out) :: criterion
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double precision, allocatable :: tmp_int(:,:), CS(:,:), tmp_mo_coef(:,:), tmp_mo_coef2(:,:),tmp_accu(:,:),tmp_CS(:,:)
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double precision, allocatable :: tmp_int(:,:), CS(:,:), tmp_mo_cart_coef(:,:), tmp_mo_cart_coef2(:,:),tmp_accu(:,:),tmp_CS(:,:)
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integer :: i,j,k,tmp_i,tmp_j,tmp_k, a, b, mu ,rho,nu,c
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double precision :: t1,t2,t3
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@ -586,23 +586,23 @@ subroutine criterion_PM_v3(tmp_list_size,tmp_list,criterion)
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! Allocation
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allocate(tmp_int(tmp_list_size, tmp_list_size),tmp_accu(tmp_list_size, tmp_list_size))
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allocate(CS(tmp_list_size,ao_num),tmp_mo_coef(ao_num,tmp_list_size))
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allocate(CS(tmp_list_size,ao_cart_num),tmp_mo_cart_coef(ao_cart_num,tmp_list_size))
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criterion = 0d0
|
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! submatrix of the mo_coef
|
||||
! submatrix of the mo_cart_coef
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do tmp_i = 1, tmp_list_size
|
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i = tmp_list(tmp_i)
|
||||
do j = 1, ao_num
|
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do j = 1, ao_cart_num
|
||||
|
||||
tmp_mo_coef(j,tmp_i) = mo_coef(j,i)
|
||||
tmp_mo_cart_coef(j,tmp_i) = mo_cart_coef(j,i)
|
||||
|
||||
enddo
|
||||
enddo
|
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|
||||
! ao_overlap(ao_num,ao_num)
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||||
! mo_coef(ao_num,mo_num)
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call dgemm('T','N',tmp_list_size,ao_num,ao_num,1d0,tmp_mo_coef,size(tmp_mo_coef,1),ao_overlap,size(ao_overlap,1),0d0,CS,size(CS,1))
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! ao_cart_overlap(ao_cart_num,ao_cart_num)
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! mo_cart_coef(ao_cart_num,mo_num)
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call dgemm('T','N',tmp_list_size,ao_cart_num,ao_cart_num,1d0,tmp_mo_cart_coef,size(tmp_mo_cart_coef,1),ao_cart_overlap,size(ao_cart_overlap,1),0d0,CS,size(CS,1))
|
||||
|
||||
do a = 1, nucl_num ! loop over the nuclei
|
||||
|
||||
@ -617,22 +617,22 @@ subroutine criterion_PM_v3(tmp_list_size,tmp_list,criterion)
|
||||
! do b = 1, nucl_n_aos(a) ! loop over the number of AOs which belongs to the nuclei a
|
||||
! mu = nucl_aos(a,b)
|
||||
|
||||
! tmp_int(tmp_i,tmp_j) = tmp_int(tmp_i,tmp_j) + 0.5d0 * (CS(tmp_i,mu) * tmp_mo_coef(mu,tmp_j) + tmp_mo_coef(mu,tmp_i) * CS(tmp_j,mu))
|
||||
! tmp_int(tmp_i,tmp_j) = tmp_int(tmp_i,tmp_j) + 0.5d0 * (CS(tmp_i,mu) * tmp_mo_cart_coef(mu,tmp_j) + tmp_mo_cart_coef(mu,tmp_i) * CS(tmp_j,mu))
|
||||
|
||||
! ! (mo_coef(rho,i) * ao_overlap(rho,mu) * mo_coef(mu,j) &
|
||||
! !+ mo_coef(mu,i) * ao_overlap(mu,rho) * mo_coef(rho,j))
|
||||
! ! (mo_cart_coef(rho,i) * ao_cart_overlap(rho,mu) * mo_cart_coef(mu,j) &
|
||||
! !+ mo_cart_coef(mu,i) * ao_cart_overlap(mu,rho) * mo_cart_coef(rho,j))
|
||||
|
||||
! enddo
|
||||
! enddo
|
||||
!enddo
|
||||
|
||||
allocate(tmp_mo_coef2(nucl_n_aos(a),tmp_list_size),tmp_CS(tmp_list_size,nucl_n_aos(a)))
|
||||
allocate(tmp_mo_cart_coef2(nucl_n_aos(a),tmp_list_size),tmp_CS(tmp_list_size,nucl_n_aos(a)))
|
||||
|
||||
do tmp_i = 1, tmp_list_size
|
||||
do b = 1, nucl_n_aos(a)
|
||||
mu = nucl_aos(a,b)
|
||||
|
||||
tmp_mo_coef2(b,tmp_i) = tmp_mo_coef(mu,tmp_i)
|
||||
tmp_mo_cart_coef2(b,tmp_i) = tmp_mo_cart_coef(mu,tmp_i)
|
||||
|
||||
enddo
|
||||
enddo
|
||||
@ -646,7 +646,7 @@ subroutine criterion_PM_v3(tmp_list_size,tmp_list,criterion)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call dgemm('N','N',tmp_list_size,tmp_list_size,nucl_n_aos(a),1d0,tmp_CS,size(tmp_CS,1),tmp_mo_coef2,size(tmp_mo_coef2,1),0d0,tmp_accu,size(tmp_accu,1))
|
||||
call dgemm('N','N',tmp_list_size,tmp_list_size,nucl_n_aos(a),1d0,tmp_CS,size(tmp_CS,1),tmp_mo_cart_coef2,size(tmp_mo_cart_coef2,1),0d0,tmp_accu,size(tmp_accu,1))
|
||||
|
||||
! Integrals
|
||||
do tmp_j = 1, tmp_list_size
|
||||
@ -657,7 +657,7 @@ subroutine criterion_PM_v3(tmp_list_size,tmp_list,criterion)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate(tmp_mo_coef2,tmp_CS)
|
||||
deallocate(tmp_mo_cart_coef2,tmp_CS)
|
||||
|
||||
! Criterion
|
||||
do tmp_i = 1, tmp_list_size
|
||||
@ -668,7 +668,7 @@ subroutine criterion_PM_v3(tmp_list_size,tmp_list,criterion)
|
||||
|
||||
criterion = - criterion
|
||||
|
||||
deallocate(tmp_int,CS,tmp_accu,tmp_mo_coef)
|
||||
deallocate(tmp_int,CS,tmp_accu,tmp_mo_cart_coef)
|
||||
|
||||
call wall_time(t2)
|
||||
t3 = t2 - t1
|
||||
@ -705,12 +705,12 @@ subroutine theta_PM(l, n, m_x, max_elem)
|
||||
j = l(tmp_j)
|
||||
do tmp_i = 1, n
|
||||
i = l(tmp_i)
|
||||
do rho = 1, ao_num ! loop over all the AOs
|
||||
do rho = 1, ao_cart_num ! loop over all the AOs
|
||||
do b = 1, nucl_n_aos(a) ! loop over the number of AOs which belongs to the nuclei a
|
||||
mu = nucl_aos(a,b) ! AO centered on atom a
|
||||
|
||||
Pa(tmp_i,tmp_j) = Pa(tmp_i,tmp_j) + 0.5d0 * (mo_coef(rho,i) * ao_overlap(rho,mu) * mo_coef(mu,j) &
|
||||
+ mo_coef(mu,i) * ao_overlap(mu,rho) * mo_coef(rho,j))
|
||||
Pa(tmp_i,tmp_j) = Pa(tmp_i,tmp_j) + 0.5d0 * (mo_cart_coef(rho,i) * ao_cart_overlap(rho,mu) * mo_cart_coef(mu,j) &
|
||||
+ mo_cart_coef(mu,i) * ao_cart_overlap(mu,rho) * mo_cart_coef(rho,j))
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
Loading…
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Reference in New Issue
Block a user