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removed small bug

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This commit is contained in:
Emmanuel Giner 2020-03-30 19:30:29 +02:00
parent 063720a6b7
commit 7bd7b6294c
3 changed files with 4 additions and 6 deletions
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4
src/dft_keywords/EZFIO.cfg
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@ -2,13 +2,13 @@
type: character*(32) type: character*(32)
doc: name of the exchange functional doc: name of the exchange functional
interface: ezfio, provider, ocaml interface: ezfio, provider, ocaml
default: short_range_LDA default: sr_pbe
[correlation_functional] [correlation_functional]
type: character*(32) type: character*(32)
doc: name of the correlation functional doc: name of the correlation functional
interface: ezfio, provider, ocaml interface: ezfio, provider, ocaml
default: short_range_LDA default: sr_pbe
[HF_exchange] [HF_exchange]
type: double precision type: double precision

4
src/dft_utils_one_e/utils.irp.f
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@ -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(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) :: 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 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 :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo
double precision :: r2(3),dr2(3), local_potential,r12,dx2
double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo
! exhange energy and potentials ! 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) 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)

2
src/functionals/sr_pbe.irp.f
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@ -12,7 +12,7 @@
END_DOC END_DOC
integer :: istate,i,j,m integer :: istate,i,j,m
double precision :: mu,weight 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 :: 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 :: 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 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