diff --git a/src/dft_keywords/EZFIO.cfg b/src/dft_keywords/EZFIO.cfg index 3c3ed22a..b452c863 100644 --- a/src/dft_keywords/EZFIO.cfg +++ b/src/dft_keywords/EZFIO.cfg @@ -2,13 +2,13 @@ type: character*(32) doc: name of the exchange functional interface: ezfio, provider, ocaml -default: short_range_LDA +default: sr_pbe [correlation_functional] type: character*(32) doc: name of the correlation functional interface: ezfio, provider, ocaml -default: short_range_LDA +default: sr_pbe [HF_exchange] type: double precision diff --git a/src/dft_utils_one_e/utils.irp.f b/src/dft_utils_one_e/utils.irp.f index faa97c11..21816fa8 100644 --- a/src/dft_utils_one_e/utils.irp.f +++ b/src/dft_utils_one_e/utils.irp.f @@ -9,10 +9,8 @@ subroutine GGA_sr_type_functionals(mu,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad double precision, intent(in) :: mu,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b double precision, intent(out) :: ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b double precision, intent(out) :: ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b - integer :: istate - double precision :: r2(3),dr2(3), local_potential,r12,dx2 + double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo - double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo ! exhange energy and potentials call ex_pbe_sr(mu,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b) diff --git a/src/functionals/sr_pbe.irp.f b/src/functionals/sr_pbe.irp.f index 46bd1f38..f6043479 100644 --- a/src/functionals/sr_pbe.irp.f +++ b/src/functionals/sr_pbe.irp.f @@ -12,7 +12,7 @@ END_DOC integer :: istate,i,j,m double precision :: mu,weight - double precision, allocatable :: ex, ec + double precision :: ex, ec double precision :: rho_a,rho_b,grad_rho_a(3),grad_rho_b(3),grad_rho_a_2,grad_rho_b_2,grad_rho_a_b double precision :: vc_rho_a, vc_rho_b, vx_rho_a, vx_rho_b double precision :: vx_grad_rho_a_2, vx_grad_rho_b_2, vx_grad_rho_a_b, vc_grad_rho_a_2, vc_grad_rho_b_2, vc_grad_rho_a_b