subroutine rho_ab_to_rho_oc(rho_a,rho_b,rho_o,rho_c) implicit none BEGIN_DOC ! convert rho_alpha, rho_beta to rho_c, rho_o ! ! rho_c = total density, rho_o spin density END_DOC double precision, intent(in) :: rho_a,rho_b double precision, intent(out) :: rho_o,rho_c rho_c=rho_a+rho_b rho_o=rho_a-rho_b end subroutine rho_oc_to_rho_ab(rho_o,rho_c,rho_a,rho_b) implicit none BEGIN_DOC ! convert rho_c, rho_o to rho_alpha, rho_beta ! ! rho_c = total density, rho_o spin density END_DOC double precision, intent(in) :: rho_o,rho_c double precision, intent(out) :: rho_a,rho_b rho_a= 0.5d0*(rho_c+rho_o) rho_b= 0.5d0*(rho_c-rho_o) end subroutine grad_rho_ab_to_grad_rho_oc(grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,grad_rho_o_2,grad_rho_c_2,grad_rho_o_c) implicit none BEGIN_DOC ! convert (grad_rho_a_2, grad_rho_b_2, grad_rho_a.grad_rho_b, ) ! ! to (grad_rho_c_2, grad_rho_o_2, grad_rho_o.grad_rho_c) ! ! rho_c = total density, rho_o spin density END_DOC double precision, intent(in) :: grad_rho_a_2,grad_rho_b_2,grad_rho_a_b double precision, intent(out) :: grad_rho_o_2,grad_rho_c_2,grad_rho_o_c grad_rho_c_2 = grad_rho_a_2 + grad_rho_b_2 + 2d0*grad_rho_a_b grad_rho_o_2 = grad_rho_a_2 + grad_rho_b_2 - 2d0*grad_rho_a_b grad_rho_o_c = grad_rho_a_2 - grad_rho_b_2 end subroutine v_rho_ab_to_v_rho_oc(v_rho_a,v_rho_b,v_rho_o,v_rho_c) BEGIN_DOC ! convert v_rho_alpha, v_rho_beta to v_rho_c, v_rho_o ! ! rho_c = total density, rho_o spin density END_DOC implicit none double precision, intent(in) :: v_rho_a,v_rho_b double precision, intent(out) :: v_rho_o,v_rho_c v_rho_c = 0.5d0*(v_rho_a + v_rho_b) v_rho_o = 0.5d0*(v_rho_a - v_rho_b) end subroutine v_rho_oc_to_v_rho_ab(v_rho_o,v_rho_c,v_rho_a,v_rho_b) implicit none BEGIN_DOC ! convert v_rho_alpha, v_rho_beta to v_rho_c, v_rho_o ! ! rho_c = total density, rho_o spin density END_DOC double precision, intent(in) :: v_rho_o,v_rho_c double precision, intent(out) :: v_rho_a,v_rho_b v_rho_a = v_rho_c + v_rho_o v_rho_b = v_rho_c - v_rho_o end subroutine v_grad_rho_oc_to_v_grad_rho_ab(v_grad_rho_o_2,v_grad_rho_c_2,v_grad_rho_o_c,v_grad_rho_a_2,v_grad_rho_b_2,v_grad_rho_a_b) implicit none BEGIN_DOC ! convert (v_grad_rho_c_2, v_grad_rho_o_2, v_grad_rho_o.grad_rho_c) ! ! to (v_grad_rho_a_2, v_grad_rho_b_2, v_grad_rho_a.grad_rho_b) ! ! rho_c = total density, rho_o spin density END_DOC double precision, intent(in) :: v_grad_rho_o_2,v_grad_rho_c_2,v_grad_rho_o_c double precision, intent(out) :: v_grad_rho_a_2,v_grad_rho_b_2,v_grad_rho_a_b v_grad_rho_a_2 = v_grad_rho_o_2 + v_grad_rho_c_2 + v_grad_rho_o_c v_grad_rho_b_2 = v_grad_rho_o_2 + v_grad_rho_c_2 - v_grad_rho_o_c v_grad_rho_a_b = -2d0 * v_grad_rho_o_2 + 2d0 * v_grad_rho_c_2 end