108 lines
3.5 KiB
Fortran
108 lines
3.5 KiB
Fortran
subroutine rho_ab_to_rho_oc(rho_a,rho_b,rho_o,rho_c)
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implicit none
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BEGIN_DOC
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! convert rho_alpha, rho_beta to rho_c, rho_o
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!
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! rho_c = total density, rho_o spin density
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END_DOC
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double precision, intent(in) :: rho_a,rho_b
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double precision, intent(out) :: rho_o,rho_c
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rho_c=rho_a+rho_b
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rho_o=rho_a-rho_b
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end
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subroutine rho_oc_to_rho_ab(rho_o,rho_c,rho_a,rho_b)
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implicit none
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BEGIN_DOC
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! convert rho_c, rho_o to rho_alpha, rho_beta
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!
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! rho_c = total density, rho_o spin density
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END_DOC
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double precision, intent(in) :: rho_o,rho_c
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double precision, intent(out) :: rho_a,rho_b
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rho_a= 0.5d0*(rho_c+rho_o)
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rho_b= 0.5d0*(rho_c-rho_o)
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end
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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)
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implicit none
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BEGIN_DOC
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! convert (grad_rho_a_2, grad_rho_b_2, grad_rho_a.grad_rho_b, )
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!
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! to (grad_rho_c_2, grad_rho_o_2, grad_rho_o.grad_rho_c)
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!
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! rho_c = total density, rho_o spin density
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END_DOC
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double precision, intent(in) :: grad_rho_a_2,grad_rho_b_2,grad_rho_a_b
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double precision, intent(out) :: grad_rho_o_2,grad_rho_c_2,grad_rho_o_c
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grad_rho_c_2 = grad_rho_a_2 + grad_rho_b_2 + 2d0*grad_rho_a_b
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grad_rho_o_2 = grad_rho_a_2 + grad_rho_b_2 - 2d0*grad_rho_a_b
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grad_rho_o_c = grad_rho_a_2 - grad_rho_b_2
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end
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subroutine v_rho_ab_to_v_rho_oc(v_rho_a,v_rho_b,v_rho_o,v_rho_c)
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BEGIN_DOC
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! convert v_rho_alpha, v_rho_beta to v_rho_c, v_rho_o
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!
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! rho_c = total density, rho_o spin density
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END_DOC
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implicit none
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double precision, intent(in) :: v_rho_a,v_rho_b
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double precision, intent(out) :: v_rho_o,v_rho_c
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v_rho_c = 0.5d0*(v_rho_a + v_rho_b)
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v_rho_o = 0.5d0*(v_rho_a - v_rho_b)
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end
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subroutine v_rho_oc_to_v_rho_ab(v_rho_o,v_rho_c,v_rho_a,v_rho_b)
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implicit none
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BEGIN_DOC
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! convert v_rho_alpha, v_rho_beta to v_rho_c, v_rho_o
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!
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! rho_c = total density, rho_o spin density
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END_DOC
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double precision, intent(in) :: v_rho_o,v_rho_c
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double precision, intent(out) :: v_rho_a,v_rho_b
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! print*,'in v_rho_oc_to_v_rho_ab'
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! print*, v_rho_c , v_rho_o
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v_rho_a = v_rho_c + v_rho_o
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v_rho_b = v_rho_c - v_rho_o
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end
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subroutine v_grad_rho_ab_to_v_grad_rho_oc(v_grad_rho_a_2,v_grad_rho_b_2,v_grad_rho_a_b,v_grad_rho_o_2,v_grad_rho_c_2,v_grad_rho_o_c)
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implicit none
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double precision, intent(in) :: v_grad_rho_a_2,v_grad_rho_b_2,v_grad_rho_a_b
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double precision, intent(out) :: v_grad_rho_o_2,v_grad_rho_c_2,v_grad_rho_o_c
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BEGIN_DOC
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! convert (v_grad_rho_a_2, v_grad_rho_b_2, v_grad_rho_a.grad_rho_b)
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!
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! to (v_grad_rho_c_2, v_grad_rho_o_2, v_grad_rho_o.grad_rho_c)
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!
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! rho_c = total density, rho_o spin density
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END_DOC
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v_grad_rho_c_2 = 0.25d0 * (v_grad_rho_a_2 + v_grad_rho_b_2 + v_grad_rho_a_b)
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v_grad_rho_o_2 = 0.25d0 * (v_grad_rho_a_2 + v_grad_rho_b_2 - v_grad_rho_a_b)
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v_grad_rho_o_c = 0.25d0 * (2d0 * v_grad_rho_a_2 - 2d0 * v_grad_rho_b_2 )
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end
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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)
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implicit none
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BEGIN_DOC
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! convert (v_grad_rho_c_2, v_grad_rho_o_2, v_grad_rho_o.grad_rho_c)
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!
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! to (v_grad_rho_a_2, v_grad_rho_b_2, v_grad_rho_a.grad_rho_b)
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!
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! rho_c = total density, rho_o spin density
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END_DOC
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double precision, intent(in) :: v_grad_rho_o_2,v_grad_rho_c_2,v_grad_rho_o_c
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double precision, intent(out) :: v_grad_rho_a_2,v_grad_rho_b_2,v_grad_rho_a_b
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v_grad_rho_a_2 = v_grad_rho_o_2 + v_grad_rho_c_2 + v_grad_rho_o_c
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v_grad_rho_b_2 = v_grad_rho_o_2 + v_grad_rho_c_2 - v_grad_rho_o_c
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v_grad_rho_a_b = -2d0 * v_grad_rho_o_2 + 2d0 * v_grad_rho_c_2
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end
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