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Works again for H
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parent
074bfc1705
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acde03a045
124
src/det.irp.f
124
src/det.irp.f
@ -1467,30 +1467,6 @@ END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, single_det_value ]
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&BEGIN_PROVIDER [ double precision, single_det_grad, (elec_num_8,3) ]
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&BEGIN_PROVIDER [ double precision, single_det_lapl, (elec_num) ]
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BEGIN_DOC
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! Value of a single determinant wave function from the 1st determinant
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END_DOC
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det_i = 1
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det_j = 1
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integer :: i
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single_det_value = det_alpha_value_curr * det_beta_value_curr
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do i=1,elec_alpha_num
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single_det_grad(i,1) = det_alpha_grad_lapl_curr(1,i) * det_beta_value_curr
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single_det_grad(i,2) = det_alpha_grad_lapl_curr(2,i) * det_beta_value_curr
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single_det_grad(i,3) = det_alpha_grad_lapl_curr(3,i) * det_beta_value_curr
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single_det_lapl(i) = det_alpha_grad_lapl_curr(4,i) * det_beta_value_curr
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enddo
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do i=elec_alpha_num+1,elec_num
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single_det_grad(i,1) = det_alpha_value_curr * det_beta_grad_lapl_curr(1,i)
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single_det_grad(i,2) = det_alpha_value_curr * det_beta_grad_lapl_curr(2,i)
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single_det_grad(i,3) = det_alpha_value_curr * det_beta_grad_lapl_curr(3,i)
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single_det_lapl(i) = det_alpha_value_curr * det_beta_grad_lapl_curr(4,i)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, psidet_value ]
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&BEGIN_PROVIDER [ double precision, psidet_inv ]
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@ -1609,62 +1585,26 @@ END_PROVIDER
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! Gradients
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! ---------
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call dgemv('N',elec_alpha_num*4,det_alpha_num,1.d0, &
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det_alpha_grad_lapl, &
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size(det_alpha_grad_lapl,1)*size(det_alpha_grad_lapl,2), &
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CDb, 1, 0.d0, psidet_grad_lapl, 1)
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if (elec_beta_num /= 0) then
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call dgemv('N',elec_beta_num*4,det_beta_num,1.d0, &
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det_beta_grad_lapl(1,elec_alpha_num+1,1), &
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size(det_beta_grad_lapl,1)*size(det_beta_grad_lapl,2), &
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DaC, 1, 0.d0, psidet_grad_lapl(1,elec_alpha_num+1), 1)
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endif
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if (do_pseudo) then
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do j=1,elec_num
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psidet_grad_lapl(1:4,j) = 0.d0
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pseudo_non_local(j) = 0.d0
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enddo
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do i=1,det_alpha_num
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do j=1,elec_alpha_num
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!DIR$ VECTOR ALIGNED
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do k=1,4
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psidet_grad_lapl(k,j) = psidet_grad_lapl(k,j) + det_alpha_grad_lapl(k,j,i)*CDb(i)
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enddo
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pseudo_non_local(j) = pseudo_non_local(j) + det_alpha_pseudo(j,i)*CDb(i)
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enddo
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enddo
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do i=1,det_beta_num
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do j=elec_alpha_num+1,elec_num
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!DIR$ VECTOR ALIGNED
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do k=1,4
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psidet_grad_lapl(k,j) = psidet_grad_lapl(k,j) + det_beta_grad_lapl(k,j,i)*DaC(i)
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enddo
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pseudo_non_local(j) = pseudo_non_local(j) + det_beta_pseudo(j,i)*DaC(i)
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enddo
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enddo
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!DIR$ VECTOR ALIGNED
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do j=1,elec_num
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pseudo_non_local(j) = pseudo_non_local(j) * psidet_inv
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enddo
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else
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!DIR$ VECTOR ALIGNED
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do j=1,elec_num
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psidet_grad_lapl(1:4,j) = 0.d0
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enddo
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do i=1,det_alpha_num
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do j=1,elec_alpha_num
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!DIR$ VECTOR ALIGNED
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do k=1,4
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psidet_grad_lapl(k,j) = psidet_grad_lapl(k,j) + det_alpha_grad_lapl(k,j,i)*CDb(i)
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enddo
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enddo
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enddo
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do i=1,det_beta_num
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do j=elec_alpha_num+1,elec_num
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!DIR$ VECTOR ALIGNED
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do k=1,4
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psidet_grad_lapl(k,j) = psidet_grad_lapl(k,j) + det_beta_grad_lapl(k,j,i)*DaC(i)
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enddo
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enddo
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enddo
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call dgemv('N',elec_alpha_num,det_alpha_num,psidet_inv, &
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det_alpha_pseudo, size(det_alpha_pseudo,1), &
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CDb, 1, 0.d0, pseudo_non_local, 1)
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if (elec_beta_num /= 0) then
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call dgemv('N',elec_beta_num,det_beta_num,psidet_inv, &
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det_beta_pseudo, size(det_beta_pseudo,1), &
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DaC, 1, 0.d0, pseudo_non_local(elec_alpha_num+1), 1)
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endif
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endif
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END_PROVIDER
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@ -1748,7 +1688,7 @@ BEGIN_PROVIDER [ double precision, det_alpha_grad_lapl_curr, (4,elec_alpha_num)
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! imo = mo_list_alpha_curr(j)
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! do i=1,elec_alpha_num
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! do k=1,4
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! det_alpha_grad_lapl_curr(k,i) = det_alpha_grad_lapl_curr(k,i) + mo_grad_lapl(k,i,imo)*slater_matrix_alpha_inv_det(i,j)
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! det_alpha_grad_lapl_curr(k,i) = det_alpha_grad_lapl_curr(k,i) + mo_grad_lapl_alpha(k,i,imo)*slater_matrix_alpha_inv_det(i,j)
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! enddo
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! enddo
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! enddo
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@ -1905,3 +1845,27 @@ BEGIN_PROVIDER [ double precision, det_beta_grad_lapl_curr, (4,elec_alpha_num+1
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, single_det_value ]
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&BEGIN_PROVIDER [ double precision, single_det_grad, (elec_num_8,3) ]
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&BEGIN_PROVIDER [ double precision, single_det_lapl, (elec_num) ]
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BEGIN_DOC
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! Value of a single determinant wave function from the 1st determinant
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END_DOC
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det_i = 1
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det_j = 1
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integer :: i
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single_det_value = det_alpha_value_curr * det_beta_value_curr
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do i=1,elec_alpha_num
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single_det_grad(i,1) = det_alpha_grad_lapl_curr(1,i) * det_beta_value_curr
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single_det_grad(i,2) = det_alpha_grad_lapl_curr(2,i) * det_beta_value_curr
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single_det_grad(i,3) = det_alpha_grad_lapl_curr(3,i) * det_beta_value_curr
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single_det_lapl(i) = det_alpha_grad_lapl_curr(4,i) * det_beta_value_curr
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enddo
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do i=elec_alpha_num+1,elec_num
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single_det_grad(i,1) = det_alpha_value_curr * det_beta_grad_lapl_curr(1,i)
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single_det_grad(i,2) = det_alpha_value_curr * det_beta_grad_lapl_curr(2,i)
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single_det_grad(i,3) = det_alpha_value_curr * det_beta_grad_lapl_curr(3,i)
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single_det_lapl(i) = det_alpha_value_curr * det_beta_grad_lapl_curr(4,i)
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enddo
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END_PROVIDER
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