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111 lines
5.3 KiB
Fortran
111 lines
5.3 KiB
Fortran
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subroutine GGA_sr_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, &
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ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, &
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ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
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implicit none
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BEGIN_DOC
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! routine that helps in building the x/c potentials on the AO basis for a GGA functional with a short-range interaction
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END_DOC
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double precision, intent(in) :: r(3),rho_a(N_states),rho_b(N_states),grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states)
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double precision, intent(out) :: ex(N_states),vx_rho_a(N_states),vx_rho_b(N_states),vx_grad_rho_a_2(N_states),vx_grad_rho_b_2(N_states),vx_grad_rho_a_b(N_states)
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double precision, intent(out) :: ec(N_states),vc_rho_a(N_states),vc_rho_b(N_states),vc_grad_rho_a_2(N_states),vc_grad_rho_b_2(N_states),vc_grad_rho_a_b(N_states)
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integer :: istate
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double precision :: r2(3),dr2(3), local_potential,r12,dx2,mu
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do istate = 1, N_states
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if(exchange_functional.EQ."short_range_PBE")then
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call ex_pbe_sr(mu_erf_dft,rho_a(istate),rho_b(istate),grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),ex(istate),vx_rho_a(istate),vx_rho_b(istate),vx_grad_rho_a_2(istate),vx_grad_rho_b_2(istate),vx_grad_rho_a_b(istate))
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else if(exchange_functional.EQ."None")then
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ex = 0.d0
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vx_rho_a = 0.d0
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vx_rho_b = 0.d0
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vx_grad_rho_a_2 = 0.d0
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vx_grad_rho_a_b = 0.d0
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vx_grad_rho_b_2 = 0.d0
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else
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print*, 'Exchange functional required does not exist ...'
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print*,'exchange_functional',exchange_functional
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stop
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endif
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double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo
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if(correlation_functional.EQ."short_range_PBE")then
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! convertion from (alpha,beta) formalism to (closed, open) formalism
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call rho_ab_to_rho_oc(rho_a(istate),rho_b(istate),rhoo,rhoc)
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call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),sigmaoo,sigmacc,sigmaco)
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call ec_pbe_sr(mu_erf_dft,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec(istate),vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo)
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call v_rho_oc_to_v_rho_ab(vrhoo,vrhoc,vc_rho_a(istate),vc_rho_b(istate))
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call v_grad_rho_oc_to_v_grad_rho_ab(vsigmaoo,vsigmacc,vsigmaco,vc_grad_rho_a_2(istate),vc_grad_rho_b_2(istate),vc_grad_rho_a_b(istate))
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else if(correlation_functional.EQ."None")then
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ec = 0.d0
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vc_rho_a = 0.d0
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vc_rho_b = 0.d0
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vc_grad_rho_a_2 = 0.d0
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vc_grad_rho_a_b = 0.d0
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vc_grad_rho_b_2 = 0.d0
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else
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print*, 'Correlation functional required does not exist ...'
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print*, 'correlation_functional',correlation_functional
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stop
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endif
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enddo
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end
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subroutine GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, &
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ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, &
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ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
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implicit none
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BEGIN_DOC
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! routine that helps in building the x/c potentials on the AO basis for a GGA functional
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END_DOC
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double precision, intent(in) :: r(3),rho_a(N_states),rho_b(N_states),grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states)
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double precision, intent(out) :: ex(N_states),vx_rho_a(N_states),vx_rho_b(N_states),vx_grad_rho_a_2(N_states),vx_grad_rho_b_2(N_states),vx_grad_rho_a_b(N_states)
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double precision, intent(out) :: ec(N_states),vc_rho_a(N_states),vc_rho_b(N_states),vc_grad_rho_a_2(N_states),vc_grad_rho_b_2(N_states),vc_grad_rho_a_b(N_states)
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integer :: istate
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double precision :: r2(3),dr2(3), local_potential,r12,dx2
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double precision :: mu_local
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mu_local = 1.d-9
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do istate = 1, N_states
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if(exchange_functional.EQ."short_range_PBE")then
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call ex_pbe_sr(mu_local,rho_a(istate),rho_b(istate),grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),ex(istate),vx_rho_a(istate),vx_rho_b(istate),vx_grad_rho_a_2(istate),vx_grad_rho_b_2(istate),vx_grad_rho_a_b(istate))
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else if(exchange_functional.EQ."None")then
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ex = 0.d0
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vx_rho_a = 0.d0
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vx_rho_b = 0.d0
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vx_grad_rho_a_2 = 0.d0
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vx_grad_rho_a_b = 0.d0
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vx_grad_rho_b_2 = 0.d0
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else
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print*, 'Exchange functional required does not exist ...'
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print*,'exchange_functional',exchange_functional
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stop
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endif
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double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo
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if(correlation_functional.EQ."short_range_PBE")then
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! convertion from (alpha,beta) formalism to (closed, open) formalism
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call rho_ab_to_rho_oc(rho_a(istate),rho_b(istate),rhoo,rhoc)
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call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),sigmaoo,sigmacc,sigmaco)
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call ec_pbe_sr(mu_local,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec(istate),vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo)
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call v_rho_oc_to_v_rho_ab(vrhoo,vrhoc,vc_rho_a(istate),vc_rho_b(istate))
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call v_grad_rho_oc_to_v_grad_rho_ab(vsigmaoo,vsigmacc,vsigmaco,vc_grad_rho_a_2(istate),vc_grad_rho_b_2(istate),vc_grad_rho_a_b(istate))
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else if(correlation_functional.EQ."None")then
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ec = 0.d0
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vc_rho_a = 0.d0
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vc_rho_b = 0.d0
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vc_grad_rho_a_2 = 0.d0
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vc_grad_rho_a_b = 0.d0
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vc_grad_rho_b_2 = 0.d0
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else
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print*, 'Correlation functional required does not exist ...'
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print*, 'correlation_functional',correlation_functional
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stop
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endif
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enddo
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end
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