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bug in CASSCF

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This commit is contained in:
Emmanuel Giner 2020-03-25 16:01:20 +01:00
parent 9ee67b928b
commit 8f7e7ff264
2 changed files with 17 additions and 10 deletions
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4
src/bitmask/core_inact_act_virt.irp.f
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@ -431,12 +431,14 @@ END_PROVIDER
BEGIN_PROVIDER [integer, list_all_but_del_orb, (n_all_but_del_orb)] BEGIN_PROVIDER [integer, list_all_but_del_orb, (n_all_but_del_orb)]
implicit none implicit none
integer :: i,j integer :: i,j
j = 0
do i = 1, mo_num do i = 1, mo_num
if( trim(mo_class(i))=="Core" & if( trim(mo_class(i))=="Core" &
.or. trim(mo_class(i))=="Inactive" & .or. trim(mo_class(i))=="Inactive" &
.or. trim(mo_class(i))=="Active" & .or. trim(mo_class(i))=="Active" &
.or. trim(mo_class(i))=="Virtual" )then .or. trim(mo_class(i))=="Virtual" )then
list_all_but_del_orb(i) = i j += 1
list_all_but_del_orb(j) = i
endif endif
enddo enddo

23
src/dft_utils_one_e/utils.irp.f
View File

@ -14,15 +14,20 @@ subroutine GGA_sr_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_
do istate = 1, N_states do istate = 1, N_states
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)) 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))
double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo vx_rho_a(istate) = d/e_xmd(n_a,n_b,grad_na,grad_nb,grad_n_a . grad_n_b)/d_n_a
! convertion from (alpha,beta) formalism to (closed, open) formalism vx_rho_b
call rho_ab_to_rho_oc(rho_a(istate),rho_b(istate),rhoo,rhoc) vx_grad_rho_a_2 d/e_xmd(n_a,n_b,grad_na,grad_nb,grad_n_a . grad_n_b)/d_grad_rho_a_2
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) vx_grad_rho_b_2
vx_grad_rho_a_b
call ec_pbe_sr(mu_erf_dft,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec(istate),vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo) ! double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo
! !!! ! convertion from (alpha,beta) formalism to (closed, open) formalism
call v_rho_oc_to_v_rho_ab(vrhoo,vrhoc,vc_rho_a(istate),vc_rho_b(istate)) ! call rho_ab_to_rho_oc(rho_a(istate),rho_b(istate),rhoo,rhoc)
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)) ! 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)
!
! call ec_pbe_sr(mu_erf_dft,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec(istate),vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo)
!
! call v_rho_oc_to_v_rho_ab(vrhoo,vrhoc,vc_rho_a(istate),vc_rho_b(istate))
! 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))
enddo enddo
end end