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qp2/src/dft_utils_one_e/rho_ab_to_rho_tot.irp.f

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1.9 KiB
Fortran
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2019-01-25 11:39:31 +01:00
subroutine rho_ab_to_rho_oc(rho_a,rho_b,rho_o,rho_c)
implicit none
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
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
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)
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
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
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