diff --git a/src/AO/ao_full.irp.f b/src/AO/ao_full.irp.f index 75df2e5..3ff16ba 100644 --- a/src/AO/ao_full.irp.f +++ b/src/AO/ao_full.irp.f @@ -119,67 +119,3 @@ END_PROVIDER - BEGIN_PROVIDER [ real, ao_value, (ao_num_8,elec_num) ] -&BEGIN_PROVIDER [ real, ao_grad_x , (ao_num_8,elec_num) ] -&BEGIN_PROVIDER [ real, ao_grad_y , (ao_num_8,elec_num) ] -&BEGIN_PROVIDER [ real, ao_grad_z , (ao_num_8,elec_num) ] -&BEGIN_PROVIDER [ real, ao_lapl , (ao_num_8,elec_num) ] - implicit none - BEGIN_DOC -! Values, Gradients and Laplacians of the atomic orbitals - END_DOC - integer :: i,j,idx,k - - !DIR$ VECTOR ALIGNED - ao_value = 0. - !DIR$ VECTOR ALIGNED - ao_grad_x = 0. - !DIR$ VECTOR ALIGNED - ao_grad_y = 0. - !DIR$ VECTOR ALIGNED - ao_grad_z = 0. - !DIR$ VECTOR ALIGNED - ao_lapl = 0. - - do j=1,elec_num - if (j>1) then - ao_elec = j - TOUCH ao_elec - endif - !DIR$ VECTOR ALIGNED - !DIR$ LOOP COUNT (200) - do idx=1,ao_value_non_zero_idx(0) - i=ao_value_non_zero_idx(idx) - ao_value(i,j) = ao_value_block(idx) - enddo - - !DIR$ VECTOR ALIGNED - !DIR$ LOOP COUNT (200) - do idx=1,ao_value_non_zero_idx(0) - i=ao_value_non_zero_idx(idx) - ao_grad_x(i,j) = ao_grad_block_x(idx) - ao_grad_y(i,j) = ao_grad_block_y(idx) - ao_grad_z(i,j) = ao_grad_block_z(idx) - ao_lapl(i,j) = ao_lapl_block(idx) - enddo - enddo - ao_elec = 1 - SOFT_TOUCH ao_elec - -END_PROVIDER - - -BEGIN_PROVIDER [ real, ao_value_transp, (elec_num_8,ao_num) ] - implicit none - BEGIN_DOC -! Values of the atomic orbitals - END_DOC - integer :: i,j - do i=1,ao_num - !DIR$ VECTOR ALIGNED - do j=1,elec_num - ao_value_transp(j,i) = ao_value(i,j) - enddo - enddo -END_PROVIDER - diff --git a/src/psi.irp.f b/src/psi.irp.f index 791f89d..3f5f5c7 100644 --- a/src/psi.irp.f +++ b/src/psi.irp.f @@ -27,26 +27,6 @@ BEGIN_PROVIDER [ double precision, psi_value_inv2 ] END_PROVIDER - BEGIN_PROVIDER [ double precision, psi_grad_x, (elec_num_8) ] -&BEGIN_PROVIDER [ double precision, psi_grad_y, (elec_num_8) ] -&BEGIN_PROVIDER [ double precision, psi_grad_z, (elec_num_8) ] - implicit none - BEGIN_DOC -! Gradients of the wave function - END_DOC - - integer :: j - !DIR$ VECTOR ALIGNED - !DIR$ LOOP COUNT (100) - do j=1,elec_num - psi_grad_x(j) = psi_grad_psi_inv_x(j)*psi_value - psi_grad_y(j) = psi_grad_psi_inv_y(j)*psi_value - psi_grad_z(j) = psi_grad_psi_inv_z(j)*psi_value - enddo - -END_PROVIDER - - BEGIN_PROVIDER [ double precision, psi_lapl, (elec_num_8) ] implicit none BEGIN_DOC