mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-13 01:23:52 +01:00
109 lines
2.7 KiB
Fortran
109 lines
2.7 KiB
Fortran
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
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|