mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-07-17 00:20:41 +02:00
123 lines
4.2 KiB
Fortran
123 lines
4.2 KiB
Fortran
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! -*- F90 -*-
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BEGIN_PROVIDER [real*8, etwo]
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&BEGIN_PROVIDER [real*8, eone]
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&BEGIN_PROVIDER [real*8, eone_bis]
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&BEGIN_PROVIDER [real*8, etwo_bis]
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&BEGIN_PROVIDER [real*8, etwo_ter]
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&BEGIN_PROVIDER [real*8, ecore]
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&BEGIN_PROVIDER [real*8, ecore_bis]
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implicit none
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integer :: t,u,v,x,i,ii,tt,uu,vv,xx,j,jj,t3,u3,v3,x3
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real*8 :: e_one_all,e_two_all
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e_one_all=0.D0
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e_two_all=0.D0
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do i=1,n_core_orb
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ii=list_core(i)
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e_one_all+=2.D0*mo_one_e_integrals(ii,ii)
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do j=1,n_core_orb
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jj=list_core(j)
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e_two_all+=2.D0*bielec_PQxxtmp(ii,ii,j,j)-bielec_PQxxtmp(ii,jj,j,i)
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end do
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do t=1,n_act_orb
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tt=list_act(t)
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t3=t+n_core_orb
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do u=1,n_act_orb
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uu=list_act(u)
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u3=u+n_core_orb
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e_two_all+=D0tu(t,u)*(2.D0*bielec_PQxxtmp(tt,uu,i,i) &
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-bielec_PQxxtmp(tt,ii,i,u3))
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end do
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end do
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end do
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do t=1,n_act_orb
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tt=list_act(t)
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do u=1,n_act_orb
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uu=list_act(u)
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e_one_all+=D0tu(t,u)*mo_one_e_integrals(tt,uu)
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do v=1,n_act_orb
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v3=v+n_core_orb
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do x=1,n_act_orb
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x3=x+n_core_orb
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e_two_all +=P0tuvx(t,u,v,x)*bielec_PQxxtmp(tt,uu,v3,x3)
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end do
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end do
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end do
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end do
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write(6,*) ' e_one_all = ',e_one_all
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write(6,*) ' e_two_all = ',e_two_all
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ecore =nuclear_repulsion
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ecore_bis=nuclear_repulsion
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do i=1,n_core_orb
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ii=list_core(i)
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ecore +=2.D0*mo_one_e_integrals(ii,ii)
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ecore_bis+=2.D0*mo_one_e_integrals(ii,ii)
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do j=1,n_core_orb
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jj=list_core(j)
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ecore +=2.D0*bielec_PQxxtmp(ii,ii,j,j)-bielec_PQxxtmp(ii,jj,j,i)
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ecore_bis+=2.D0*bielec_PxxQtmp(ii,i,j,jj)-bielec_PxxQtmp(ii,j,j,ii)
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end do
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end do
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eone =0.D0
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eone_bis=0.D0
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etwo =0.D0
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etwo_bis=0.D0
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etwo_ter=0.D0
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do t=1,n_act_orb
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tt=list_act(t)
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t3=t+n_core_orb
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do u=1,n_act_orb
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uu=list_act(u)
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u3=u+n_core_orb
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eone +=D0tu(t,u)*mo_one_e_integrals(tt,uu)
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eone_bis+=D0tu(t,u)*mo_one_e_integrals(tt,uu)
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do i=1,n_core_orb
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ii=list_core(i)
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eone +=D0tu(t,u)*(2.D0*bielec_PQxxtmp(tt,uu,i,i) &
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-bielec_PQxxtmp(tt,ii,i,u3))
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eone_bis+=D0tu(t,u)*(2.D0*bielec_PxxQtmp(tt,u3,i,ii) &
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-bielec_PxxQtmp(tt,i,i,uu))
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end do
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do v=1,n_act_orb
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vv=list_act(v)
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v3=v+n_core_orb
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do x=1,n_act_orb
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xx=list_act(x)
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x3=x+n_core_orb
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real*8 :: h1,h2,h3
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h1=bielec_PQxxtmp(tt,uu,v3,x3)
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h2=bielec_PxxQtmp(tt,u3,v3,xx)
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h3=bielecCItmp(t,u,v,xx)
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etwo +=P0tuvx(t,u,v,x)*h1
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etwo_bis+=P0tuvx(t,u,v,x)*h2
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etwo_ter+=P0tuvx(t,u,v,x)*h3
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if ((h1.ne.h2).or.(h1.ne.h3)) then
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write(6,9901) t,u,v,x,h1,h2,h3
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9901 format('aie: ',4I4,3E20.12)
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end if
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end do
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end do
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end do
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end do
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write(6,*) ' energy contributions '
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write(6,*) ' core energy = ',ecore,' using PQxx integrals '
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write(6,*) ' core energy (bis) = ',ecore,' using PxxQ integrals '
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write(6,*) ' 1el energy = ',eone ,' using PQxx integrals '
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write(6,*) ' 1el energy (bis) = ',eone ,' using PxxQ integrals '
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write(6,*) ' 2el energy = ',etwo ,' using PQxx integrals '
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write(6,*) ' 2el energy (bis) = ',etwo_bis,' using PxxQ integrals '
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write(6,*) ' 2el energy (ter) = ',etwo_ter,' using tuvP integrals '
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write(6,*) ' ----------------------------------------- '
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write(6,*) ' sum of all = ',eone+etwo+ecore
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write(6,*)
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write(6,*) ' nuclear (qp) = ',nuclear_repulsion
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write(6,*) ' core energy (qp) = ',core_energy
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write(6,*) ' 1el energy (qp) = ',psi_energy_h_core(1)
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write(6,*) ' 2el energy (qp) = ',psi_energy_two_e(1)
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write(6,*) ' nuc + 1 + 2 (qp) = ',nuclear_repulsion+psi_energy_h_core(1)+psi_energy_two_e(1)
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write(6,*) ' <0|H|0> (qp) = ',psi_energy_with_nucl_rep(1)
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END_PROVIDER
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