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renamed two rdm in casscf

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This commit is contained in:
Emmanuel Giner 2020-03-22 18:18:18 +01:00
parent 2e90197987
commit d9bb07a2f2
2 changed files with 2 additions and 56 deletions
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3
src/casscf/densities.irp.f
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@ -56,8 +56,7 @@ BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
uu = list_act(u) uu = list_act(u)
do t = 1, n_act_orb do t = 1, n_act_orb
tt = list_act(t) tt = list_act(t)
P0tuvx(t,u,v,x) = state_av_act_two_rdm_spin_trace_mo(t,v,u,x) P0tuvx(t,u,v,x) = state_av_act_2_rdm_spin_trace_mo(t,v,u,x)
! P0tuvx(t,u,v,x) = act_two_rdm_spin_trace_mo(t,v,u,x)
enddo enddo
enddo enddo
enddo enddo

55
src/casscf/get_energy.irp.f
View File

@ -24,40 +24,6 @@ subroutine print_grad
enddo enddo
end end
subroutine routine_bis
implicit none
integer :: i,j
double precision :: accu_d,accu_od
!accu_d = 0.d0
!accu_od = 0.d0
!print*,''
!print*,''
!print*,''
!do i = 1, mo_num
! write(*,'(100(F8.5,X))')super_ci_dm(i,:)
! accu_d += super_ci_dm(i,i)
! do j = i+1, mo_num
! accu_od += dabs(super_ci_dm(i,j) - super_ci_dm(j,i))
! enddo
!enddo
!print*,''
!print*,''
!print*,'accu_d = ',accu_d
!print*,'n_elec = ',elec_num
!print*,'accu_od= ',accu_od
!print*,''
!accu_d = 0.d0
!do i = 1, N_det
! accu_d += psi_coef(i,1)**2
!enddo
!print*,'accu_d = ',accu_d
!provide superci_natorb
provide switch_mo_coef
mo_coef = switch_mo_coef
call save_mos
end
subroutine routine subroutine routine
integer :: i,j,k,l integer :: i,j,k,l
integer :: ii,jj,kk,ll integer :: ii,jj,kk,ll
@ -75,30 +41,11 @@ subroutine routine
do ii = 1, n_act_orb do ii = 1, n_act_orb
i = list_act(ii) i = list_act(ii)
integral = get_two_e_integral(i,j,k,l,mo_integrals_map) integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
accu(1) += state_av_act_two_rdm_spin_trace_mo(ii,jj,kk,ll) * integral accu(1) += state_av_act_2_rdm_spin_trace_mo(ii,jj,kk,ll) * integral
enddo enddo
enddo enddo
enddo enddo
enddo enddo
print*,'accu = ',accu(1) print*,'accu = ',accu(1)
accu = 0.d0
do ll = 1, n_act_orb
l = list_act(ll)
do kk = 1, n_act_orb
k = list_act(kk)
do jj = 1, n_act_orb
j = list_act(jj)
do ii = 1, n_act_orb
i = list_act(ii)
integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
accu(1) += state_av_act_two_rdm_openmp_spin_trace_mo(ii,jj,kk,ll) * integral
enddo
enddo
enddo
enddo
print*,'accu = ',accu(1)
print*,'psi_energy_two_e = ',psi_energy_two_e
print *, psi_energy_with_nucl_rep
end end