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added test_ueg_self_contained.irp.f
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@ -2,13 +2,8 @@ double precision function ecmd_pbe_ueg_self_cont(dens,spin_pol,mu,e_PBE)
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implicit none
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! dens = total density
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! spin_pol = spin_polarization (n_a - n_b)/dens
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! e_PBE = PBE correlation (mu=0) energy evaluated at (dens,spin_pol,grad_rho)
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! e_PBE = epsilon_PBE * dens
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! dens = a + b
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! spin_pol = (a - b)/(a+b)
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! spin_pol * dens = a - b
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! a - b + a+b = 2 a
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! a - b - a - b = - 2b
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! e_PBE = PBE correlation (mu=0) energy evaluated at dens,spin_pol (and grad_rho)
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! e_PBE = epsilon_PBE * dens which means that it is not the energy density but the energy density X the density
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double precision, intent(in) :: dens,spin_pol,mu,e_PBE
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double precision :: rho_a,rho_b,pi,g0_UEG_func,denom,beta
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pi = dacos(-1.d0)
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@ -46,7 +41,7 @@ double precision function g0_UEG_func(rho_a,rho_b)
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E = 0.001859d0
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x = -d2*rs
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if (dabs(rho) > 1.d-20) then
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rs = (3d0 / (4d0*pi*rho))**(1d0/3d0) ! JT: serious bug fixed 20/03/19
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rs = (3d0 / (4d0*pi*rho))**(1d0/3d0)
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x = -d2*rs
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if(dabs(x).lt.50.d0)then
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g0_UEG_func= 0.5d0 * (1d0+ rs* (-B + rs*(C + rs*(D + rs*E))))*dexp(x)
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@ -22,8 +22,8 @@ subroutine print_su_pbe_ot
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write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-UEG , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate)
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write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ecmd_pbe_ueg_test , state ',istate,' = ',ecmd_pbe_ueg_test(istate)
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enddo
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do istate = 1, N_states
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write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD SU-PBE-OT , state ',istate,' = ',ecmd_pbe_on_top_su_mu_of_r(istate)
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enddo
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! do istate = 1, N_states
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! write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD SU-PBE-OT , state ',istate,' = ',ecmd_pbe_on_top_su_mu_of_r(istate)
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! enddo
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end
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84
src/basis_correction/test_ueg_self_contained.irp.f
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84
src/basis_correction/test_ueg_self_contained.irp.f
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@ -0,0 +1,84 @@
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program test_sc
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implicit none
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integer :: m
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double precision :: r(3),f_hf,on_top,mu,sqpi
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double precision :: rho_a,rho_b,w_hf,dens,delta_rho,e_pbe
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double precision :: grad_rho_a(3),grad_rho_b(3),grad_rho_a_2(3),grad_rho_b_2(3),grad_rho_a_b(3)
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double precision :: sigmacc,sigmaco,sigmaoo,spin_pol
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double precision :: eps_c_md_PBE , ecmd_pbe_ueg_self_cont
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r = 0.D0
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r(3) = 1.D0
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call f_HF_valence_ab(r,r,f_hf,on_top)
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sqpi = dsqrt(dacos(-1.d0))
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if(on_top.le.1.d-12.or.f_hf.le.0.d0.or.f_hf * on_top.lt.0.d0)then
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w_hf = 1.d+10
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else
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w_hf = f_hf / on_top
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endif
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mu = sqpi * 0.5d0 * w_hf
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call density_and_grad_alpha_beta(r,rho_a,rho_b, grad_rho_a, grad_rho_b)
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dens = rho_a + rho_b
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delta_rho = rho_a - rho_b
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spin_pol = delta_rho/(max(1.d-10,dens))
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grad_rho_a_2 = 0.d0
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grad_rho_b_2 = 0.d0
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grad_rho_a_b = 0.d0
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do m = 1, 3
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grad_rho_a_2 += grad_rho_a(m)*grad_rho_a(m)
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grad_rho_b_2 += grad_rho_b(m)*grad_rho_b(m)
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grad_rho_a_b += grad_rho_a(m)*grad_rho_b(m)
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enddo
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call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,sigmaoo,sigmacc,sigmaco)
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! call the PBE energy
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print*,'f_hf,on_top = ',f_hf,on_top
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print*,'mu = ',mu
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print*,'dens,spin_pol',dens,spin_pol
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call ec_pbe_only(0.d0,dens,delta_rho,sigmacc,sigmaco,sigmaoo,e_PBE)
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print*,'e_PBE = ',e_PBE
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eps_c_md_PBE = ecmd_pbe_ueg_self_cont(dens,spin_pol,mu,e_PBE)
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print*,'eps_c_md_PBE = ',eps_c_md_PBE
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print*,''
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print*,''
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print*,''
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print*,'energy_c' ,energy_c
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integer::ipoint
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double precision :: weight , accu
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accu = 0.d0
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do ipoint = 1, n_points_final_grid
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r = final_grid_points(:,ipoint)
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weight = final_weight_at_r_vector(ipoint)
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call f_HF_valence_ab(r,r,f_hf,on_top)
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sqpi = dsqrt(dacos(-1.d0))
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if(on_top.le.1.d-12.or.f_hf.le.0.d0.or.f_hf * on_top.lt.0.d0)then
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w_hf = 1.d+10
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else
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w_hf = f_hf / on_top
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endif
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mu = sqpi * 0.5d0 * w_hf
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call density_and_grad_alpha_beta(r,rho_a,rho_b, grad_rho_a, grad_rho_b)
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dens = rho_a + rho_b
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delta_rho = rho_a - rho_b
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spin_pol = delta_rho/(max(1.d-10,dens))
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grad_rho_a_2 = 0.d0
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grad_rho_b_2 = 0.d0
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grad_rho_a_b = 0.d0
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do m = 1, 3
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grad_rho_a_2 += grad_rho_a(m)*grad_rho_a(m)
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grad_rho_b_2 += grad_rho_b(m)*grad_rho_b(m)
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grad_rho_a_b += grad_rho_a(m)*grad_rho_b(m)
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enddo
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call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,sigmaoo,sigmacc,sigmaco)
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! call the PBE energy
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call ec_pbe_only(0.d0,dens,delta_rho,sigmacc,sigmaco,sigmaoo,e_PBE)
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eps_c_md_PBE = ecmd_pbe_ueg_self_cont(dens,spin_pol,mu,e_PBE)
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write(33,'(100(F16.10,X))')r(:), weight, w_hf, on_top, mu, dens, spin_pol, e_PBE, eps_c_md_PBE
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accu += weight * eps_c_md_PBE
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enddo
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print*,'accu = ',accu
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write(*, *) ' ECMD PBE-UEG ',ecmd_pbe_ueg_mu_of_r(1)
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write(*, *) ' ecmd_pbe_ueg_test ',ecmd_pbe_ueg_test(1)
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end
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@ -64,7 +64,8 @@ END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [double precision, grid_points_per_atom, (3,n_points_integration_angular,n_points_radial_grid,nucl_num)]
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BEGIN_PROVIDER [double precision, grid_points_per_atom, (3,n_points_integration_angular,n_points_radial_grid,nucl_num)]
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&BEGIN_PROVIDER [double precision, radial_points_per_atom, (n_points_radial_grid,nucl_num)]
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BEGIN_DOC
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! x,y,z coordinates of grid points used for integration in 3d space
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END_DOC
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@ -72,6 +73,7 @@ BEGIN_PROVIDER [double precision, grid_points_per_atom, (3,n_points_integration_
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integer :: i,j,k
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double precision :: dr,x_ref,y_ref,z_ref
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double precision :: knowles_function
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radial_points_per_atom = 0.D0
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do i = 1, nucl_num
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x_ref = nucl_coord(i,1)
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y_ref = nucl_coord(i,2)
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@ -83,7 +85,7 @@ BEGIN_PROVIDER [double precision, grid_points_per_atom, (3,n_points_integration_
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! value of the radial coordinate for the integration
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r = knowles_function(alpha_knowles(grid_atomic_number(i)),m_knowles,x)
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radial_points_per_atom(j,i) = r
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! explicit values of the grid points centered around each atom
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do k = 1, n_points_integration_angular
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grid_points_per_atom(1,k,j,i) = &
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