mirror of
https://github.com/LCPQ/quantum_package
synced 2025-01-03 18:16:12 +01:00
Beginning to merge MRCC and MRPT
This commit is contained in:
Emmanuel Giner
parent
38ccfc0cf1
commit
a946fc615b
@ -634,8 +634,11 @@ END_PROVIDER
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integer :: i, j, k
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double precision :: coef_mrpt(N_States),coef_array(N_states),hij,delta_e(N_states)
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double precision :: hij_array(N_det_Ref),delta_e_array(N_det_ref,N_states)
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integer :: number_of_holes, number_of_particles,nh,np
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do i = 1, N_det_non_ref
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print*,'i',i
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nh = number_of_holes(psi_non_ref(1,1,i))
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np = number_of_particles(psi_non_ref(1,1,i))
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do j = 1, N_det_ref
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do k = 1, N_States
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coef_array(k) = psi_ref_coef(j,k)
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@ -653,7 +656,9 @@ END_PROVIDER
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coef_mrpt(k) += psi_ref_coef(j,k) * hij_array(j) / delta_e_array(j,k)
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enddo
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enddo
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write(*,'(A7,X,100(F16.10,x))')'coef ',psi_non_ref_coef(i,1) , coef_mrpt(1),psi_non_ref_coef(i,2) , coef_mrpt(2)
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print*, nh,np
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do k = 1, N_States
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if(dabs(coef_mrpt(k)) .le.1.d-10)then
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rho_mrpt(i,k) = 0.d0
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@ -666,6 +671,7 @@ END_PROVIDER
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endif
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enddo
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print*,'rho',rho_mrpt(i,:)
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write(33,*)i,rho_mrpt(i,:)
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enddo
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END_PROVIDER
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@ -1011,7 +1017,7 @@ END_PROVIDER
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double precision function get_dij_index(II, i, s, Nint)
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integer, intent(in) :: II, i, s, Nint
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double precision, external :: get_dij
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double precision :: HIi, phase
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double precision :: HIi, phase,delta_e_final(N_states)
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if(lambda_type == 0) then
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call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int)
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@ -1026,7 +1032,8 @@ double precision function get_dij_index(II, i, s, Nint)
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get_dij_index = get_dij_index
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else if(lambda_type == 3) then
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call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi)
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get_dij_index = HIi * rho_mrpt(i, s)
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call get_delta_e_dyall_fast(psi_ref(1,1,II),psi_non_ref(1,1,i),delta_e_final)
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get_dij_index = HIi * rho_mrpt(i, s) / delta_e_final(s)
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end if
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end function
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@ -23,6 +23,7 @@ print s
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s = H_apply("mrpt_1h")
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s.filter_only_1h()
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s.unset_skip()
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s.data["parameters"] = ", delta_ij_, Ndet"
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s.data["declarations"] += """
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integer, intent(in) :: Ndet
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@ -63,6 +64,7 @@ print s
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s = H_apply("mrpt_1h1p")
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s.filter_only_1h1p()
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s.unset_skip()
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s.data["parameters"] = ", delta_ij_, Ndet"
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s.data["declarations"] += """
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integer, intent(in) :: Ndet
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@ -188,6 +188,7 @@ BEGIN_PROVIDER [ double precision, two_anhil, (n_act_orb,n_act_orb,2,2,N_states)
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psi_in_out(j,2,i) = psi_active(j,2,i)
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enddo
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enddo
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do state_target = 1 , N_states
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call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, &
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norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
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call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
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@ -198,6 +199,7 @@ BEGIN_PROVIDER [ double precision, two_anhil, (n_act_orb,n_act_orb,2,2,N_states)
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enddo
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enddo
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enddo
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enddo
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deallocate(psi_in_out,psi_in_out_coef)
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END_PROVIDER
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@ -319,7 +321,7 @@ BEGIN_PROVIDER [ double precision, two_anhil_one_creat, (n_act_orb,n_act_orb,n_a
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states)]
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BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_act_orb,N_states)]
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implicit none
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integer :: i,j
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integer :: ispin,jspin,kspin
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@ -336,21 +338,28 @@ BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_a
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integer :: korb
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integer :: state_target
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double precision :: energies(n_states)
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double precision :: norm_spins(2,2,N_states), energies_spins(2,2,N_states)
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double precision :: thresh_norm
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thresh_norm = 1.d-10
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do iorb = 1,n_act_orb
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do ispin = 1,2
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orb_i = list_act(iorb)
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hole_particle_i = 1
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spin_exc_i = ispin
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do jorb = 1, n_act_orb
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do jspin = 1,2
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orb_j = list_act(jorb)
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hole_particle_j = 1
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spin_exc_j = jspin
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do korb = 1, n_act_orb
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do kspin = 1,2
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orb_k = list_act(korb)
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hole_particle_k = -1
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spin_exc_k = kspin
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! loop on the spins
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! By definition, orb_i is the particle of spin ispin
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! a^+_{ispin , orb_i}
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do ispin = 1, 2
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do jspin = 1, 2
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! By definition, orb_j and orb_k are the couple of particle/hole of spin jspin
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! a^+_{jspin , orb_j} a_{jspin , orb_k}
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! norm_spins(ispin,jspin) :: norm of the wave function a^+_{ispin , orb_i} a^+_{jspin , orb_j} a_{jspin , orb_k} | Psi >
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! energies_spins(ispin,jspin) :: Dyall energu of the wave function a^+_{ispin , orb_i} a^+_{jspin , orb_j} a_{jspin , orb_k} | Psi >
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do i = 1, n_det_ref
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do j = 1, n_states
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psi_in_out_coef(i,j) = psi_ref_coef(i,j)
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@ -361,17 +370,34 @@ BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_a
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enddo
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enddo
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do state_target = 1, N_states
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call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, &
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! hole :: hole_particle_k, jspin
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call apply_exc_to_psi(orb_k,hole_particle_k,jspin, &
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norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
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call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, &
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call apply_exc_to_psi(orb_j,hole_particle_j,jspin, &
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norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
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call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
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call apply_exc_to_psi(orb_i,hole_particle_i,ispin, &
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norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states)
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if(dabs(norm_out(state_target)).lt.thresh_norm)then
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norm_spins(ispin,jspin,state_target) = 0.d0
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else
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norm_spins(ispin,jspin,state_target) = 1.d0
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endif
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call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target)
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two_creat_one_anhil(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target)
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energies_spins(ispin,jspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target)
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enddo
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enddo
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enddo
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integer :: icount
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! averaging over all possible spin permutations with Heaviside norm
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do state_target = 1, N_states
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icount = 0
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do jspin = 1, 2
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do ispin = 1, 2
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icount += 1
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two_creat_one_anhil(iorb,jorb,korb,state_target) = energies_spins(ispin,jspin,state_target) * norm_spins(ispin,jspin,state_target)
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enddo
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enddo
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two_creat_one_anhil(iorb,jorb,korb,state_target) = two_creat_one_anhil(iorb,jorb,korb,state_target) / dble(icount)
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enddo
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enddo
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enddo
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@ -48,18 +48,18 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip
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integer :: exc(0:2,2,2),degree
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leng = max(N_det_ref, N_det_ref)
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leng = max(N_det_generators, N_det_generators)
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allocate(miniList(Nint, 2, leng), idx_miniList(leng))
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!create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint)
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call create_minilist_find_previous(key_mask, psi_ref, miniList, i_generator-1, N_miniList, fullMatch, Nint)
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call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint)
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if(fullMatch) then
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return
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end if
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call find_connections_previous(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist)
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call find_connections_previous(n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist)
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if(N_tq > 0) then
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call create_minilist(key_mask, psi_ref, miniList, idx_miniList, N_det_ref, N_minilist, Nint)
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@ -88,17 +88,28 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip
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call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,index_i),degree_scalar,N_int)
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if(dabs(hialpha).le.1.d-20)then
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delta_e = 1.d+20
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else
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call get_delta_e_dyall(psi_ref(1,1,index_i),tq(1,1,i_alpha),coef_array,hialpha,delta_e)
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endif
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if(degree .ne. 2)then
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do i_state = 1, N_states
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delta_e(i_state) = 1.d+20
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enddo
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else
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call get_delta_e_dyall(psi_ref(1,1,index_i),tq(1,1,i_alpha),coef_array,hialpha,delta_e)
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do i_state = 1, N_states
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if(isnan(delta_e(i_state)))then
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print*, 'i_state',i_state
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call debug_det(psi_ref(1,1,index_i),N_int)
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call debug_det(tq(1,1,i_alpha),N_int)
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print*, delta_e(:)
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stop
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endif
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enddo
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endif
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! if(degree_scalar .ne. 1)then
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! do i_state = 1, N_states
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! delta_e(i_state) = 1.d+20
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! enddo
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! endif
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hij_array(index_i) = hialpha
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call get_excitation(psi_ref(1,1,index_i),tq(1,1,i_alpha),exc,degree,phase,N_int)
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! call get_excitation(psi_ref(1,1,index_i),tq(1,1,i_alpha),exc,degree,phase,N_int)
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do i_state = 1,N_states
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delta_e_inv_array(index_i,i_state) = 1.d0/delta_e(i_state)
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enddo
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@ -134,12 +145,12 @@ end
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END_PROVIDER
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subroutine find_connections_previous(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_miniList)
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subroutine find_connections_previous(n_selected,det_buffer,Nint,tq,N_tq,miniList,N_miniList)
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use bitmasks
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implicit none
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integer, intent(in) :: i_generator,n_selected, Nint
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integer, intent(in) :: n_selected, Nint
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integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
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integer :: i,j,k,m
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@ -180,8 +191,3 @@ subroutine find_connections_previous(i_generator,n_selected,det_buffer,Nint,tq,N
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end
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@ -39,127 +39,126 @@
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enddo
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print*, '1h = ',accu
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!! 1p
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!delta_ij_tmp = 0.d0
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!call H_apply_mrpt_1p(delta_ij_tmp,N_det_ref)
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!accu = 0.d0
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!do i_state = 1, N_states
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!do i = 1, N_det_ref
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! do j = 1, N_det_ref
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! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
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! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
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! enddo
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!enddo
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!second_order_pt_new_1p(i_state) = accu(i_state)
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!enddo
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!print*, '1p = ',accu
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! 1p
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delta_ij_tmp = 0.d0
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call H_apply_mrpt_1p(delta_ij_tmp,N_det_ref)
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accu = 0.d0
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do i_state = 1, N_states
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do i = 1, N_det_ref
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do j = 1, N_det_ref
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accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
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delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
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enddo
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enddo
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second_order_pt_new_1p(i_state) = accu(i_state)
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enddo
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print*, '1p = ',accu
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!! 1h1p
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!delta_ij_tmp = 0.d0
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!call H_apply_mrpt_1h1p(delta_ij_tmp,N_det_ref)
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!double precision :: e_corr_from_1h1p_singles(N_states)
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!accu = 0.d0
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!do i_state = 1, N_states
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!do i = 1, N_det_ref
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! do j = 1, N_det_ref
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! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
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! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
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! enddo
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!enddo
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!second_order_pt_new_1h1p(i_state) = accu(i_state)
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!enddo
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!print*, '1h1p = ',accu
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! 1h1p
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delta_ij_tmp = 0.d0
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call H_apply_mrpt_1h1p(delta_ij_tmp,N_det_ref)
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accu = 0.d0
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do i_state = 1, N_states
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do i = 1, N_det_ref
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do j = 1, N_det_ref
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accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
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delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
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enddo
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enddo
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second_order_pt_new_1h1p(i_state) = accu(i_state)
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enddo
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print*, '1h1p = ',accu
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!! 1h1p third order
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!if(do_third_order_1h1p)then
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! delta_ij_tmp = 0.d0
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! call give_1h1p_sec_order_singles_contrib(delta_ij_tmp)
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! accu = 0.d0
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! do i_state = 1, N_states
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! do i = 1, N_det_ref
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! do j = 1, N_det_ref
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! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
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! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
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! enddo
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! enddo
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! second_order_pt_new_1h1p(i_state) = accu(i_state)
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! enddo
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! print*, '1h1p(3)',accu
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!endif
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! 1h1p third order
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if(do_third_order_1h1p)then
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delta_ij_tmp = 0.d0
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call give_1h1p_sec_order_singles_contrib(delta_ij_tmp)
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accu = 0.d0
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do i_state = 1, N_states
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do i = 1, N_det_ref
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do j = 1, N_det_ref
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accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
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delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
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enddo
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enddo
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second_order_pt_new_1h1p(i_state) = accu(i_state)
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enddo
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print*, '1h1p(3)',accu
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endif
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!! 2h
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!delta_ij_tmp = 0.d0
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!call H_apply_mrpt_2h(delta_ij_tmp,N_det_ref)
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!accu = 0.d0
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!do i_state = 1, N_states
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!do i = 1, N_det_ref
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! do j = 1, N_det_ref
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! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
|
||||
! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
||||
! enddo
|
||||
!enddo
|
||||
!second_order_pt_new_2h(i_state) = accu(i_state)
|
||||
!enddo
|
||||
!print*, '2h = ',accu
|
||||
! 2h
|
||||
delta_ij_tmp = 0.d0
|
||||
call H_apply_mrpt_2h(delta_ij_tmp,N_det_ref)
|
||||
accu = 0.d0
|
||||
do i_state = 1, N_states
|
||||
do i = 1, N_det_ref
|
||||
do j = 1, N_det_ref
|
||||
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
|
||||
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
||||
enddo
|
||||
enddo
|
||||
second_order_pt_new_2h(i_state) = accu(i_state)
|
||||
enddo
|
||||
print*, '2h = ',accu
|
||||
|
||||
!! 2p
|
||||
!delta_ij_tmp = 0.d0
|
||||
!call H_apply_mrpt_2p(delta_ij_tmp,N_det_ref)
|
||||
!accu = 0.d0
|
||||
!do i_state = 1, N_states
|
||||
!do i = 1, N_det_ref
|
||||
! do j = 1, N_det_ref
|
||||
! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
|
||||
! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
||||
! enddo
|
||||
!enddo
|
||||
!second_order_pt_new_2p(i_state) = accu(i_state)
|
||||
!enddo
|
||||
!print*, '2p = ',accu
|
||||
! 2p
|
||||
delta_ij_tmp = 0.d0
|
||||
call H_apply_mrpt_2p(delta_ij_tmp,N_det_ref)
|
||||
accu = 0.d0
|
||||
do i_state = 1, N_states
|
||||
do i = 1, N_det_ref
|
||||
do j = 1, N_det_ref
|
||||
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
|
||||
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
||||
enddo
|
||||
enddo
|
||||
second_order_pt_new_2p(i_state) = accu(i_state)
|
||||
enddo
|
||||
print*, '2p = ',accu
|
||||
|
||||
!! 1h2p
|
||||
!delta_ij_tmp = 0.d0
|
||||
!call give_1h2p_contrib(delta_ij_tmp)
|
||||
!!!!call H_apply_mrpt_1h2p(delta_ij_tmp,N_det_ref)
|
||||
!accu = 0.d0
|
||||
!do i_state = 1, N_states
|
||||
!do i = 1, N_det_ref
|
||||
! do j = 1, N_det_ref
|
||||
! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
|
||||
! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
||||
! enddo
|
||||
!enddo
|
||||
!second_order_pt_new_1h2p(i_state) = accu(i_state)
|
||||
!enddo
|
||||
!print*, '1h2p = ',accu
|
||||
! 1h2p
|
||||
delta_ij_tmp = 0.d0
|
||||
call give_1h2p_contrib(delta_ij_tmp)
|
||||
!!!call H_apply_mrpt_1h2p(delta_ij_tmp,N_det_ref)
|
||||
accu = 0.d0
|
||||
do i_state = 1, N_states
|
||||
do i = 1, N_det_ref
|
||||
do j = 1, N_det_ref
|
||||
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
|
||||
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
||||
enddo
|
||||
enddo
|
||||
second_order_pt_new_1h2p(i_state) = accu(i_state)
|
||||
enddo
|
||||
print*, '1h2p = ',accu
|
||||
|
||||
!! 2h1p
|
||||
!delta_ij_tmp = 0.d0
|
||||
!call give_2h1p_contrib(delta_ij_tmp)
|
||||
!!!!!call H_apply_mrpt_2h1p(delta_ij_tmp,N_det_ref)
|
||||
!accu = 0.d0
|
||||
!do i_state = 1, N_states
|
||||
!do i = 1, N_det_ref
|
||||
! do j = 1, N_det_ref
|
||||
! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
|
||||
! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
||||
! enddo
|
||||
!enddo
|
||||
!second_order_pt_new_2h1p(i_state) = accu(i_state)
|
||||
!enddo
|
||||
!print*, '2h1p = ',accu
|
||||
! 2h1p
|
||||
delta_ij_tmp = 0.d0
|
||||
call give_2h1p_contrib(delta_ij_tmp)
|
||||
!!!!call H_apply_mrpt_2h1p(delta_ij_tmp,N_det_ref)
|
||||
accu = 0.d0
|
||||
do i_state = 1, N_states
|
||||
do i = 1, N_det_ref
|
||||
do j = 1, N_det_ref
|
||||
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state)
|
||||
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
|
||||
enddo
|
||||
enddo
|
||||
second_order_pt_new_2h1p(i_state) = accu(i_state)
|
||||
enddo
|
||||
print*, '2h1p = ',accu
|
||||
|
||||
!! 2h2p
|
||||
! 2h2p
|
||||
|
||||
!double precision :: contrib_2h2p(N_states)
|
||||
!call give_2h2p(contrib_2h2p)
|
||||
!do i_state = 1, N_states
|
||||
! do i = 1, N_det_ref
|
||||
! delta_ij(i,i,i_state) += contrib_2h2p(i_state)
|
||||
! enddo
|
||||
!second_order_pt_new_2h2p(i_state) = contrib_2h2p(i_state)
|
||||
!enddo
|
||||
!print*, '2h2p = ',contrib_2h2p(:)
|
||||
double precision :: contrib_2h2p(N_states)
|
||||
call give_2h2p(contrib_2h2p)
|
||||
do i_state = 1, N_states
|
||||
do i = 1, N_det_ref
|
||||
delta_ij(i,i,i_state) += contrib_2h2p(i_state)
|
||||
enddo
|
||||
second_order_pt_new_2h2p(i_state) = contrib_2h2p(i_state)
|
||||
enddo
|
||||
print*, '2h2p = ',contrib_2h2p(:)
|
||||
|
||||
|
||||
! total
|
||||
|
||||
@ -9,10 +9,10 @@ BEGIN_PROVIDER [integer(bit_kind), psi_active, (N_int,2,psi_det_size)]
|
||||
integer :: i,j,k,l
|
||||
provide cas_bitmask
|
||||
!print*, 'psi_active '
|
||||
do i = 1, N_det
|
||||
do i = 1, N_det_ref
|
||||
do j = 1, N_int
|
||||
psi_active(j,1,i) = iand(psi_det(j,1,i),cas_bitmask(j,1,1))
|
||||
psi_active(j,2,i) = iand(psi_det(j,2,i),cas_bitmask(j,1,1))
|
||||
psi_active(j,1,i) = iand(psi_ref(j,1,i),cas_bitmask(j,1,1))
|
||||
psi_active(j,2,i) = iand(psi_ref(j,2,i),cas_bitmask(j,1,1))
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
@ -184,7 +184,9 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
|
||||
|
||||
call get_excitation_degree(det_1,det_2,degree,N_int)
|
||||
if(degree>2)then
|
||||
delta_e_final = -1.d+10
|
||||
do i_state = 1, N_States
|
||||
delta_e_final(i_state) = -1.d+10
|
||||
enddo
|
||||
return
|
||||
endif
|
||||
|
||||
@ -198,7 +200,7 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
|
||||
list_holes_inact(n_holes_total,1) = i_hole_inact
|
||||
list_holes_inact(n_holes_total,2) = 1
|
||||
do i_state = 1, N_states
|
||||
delta_e_inactive += fock_core_inactive_total_spin_trace(i_hole_inact,i_state)
|
||||
delta_e_inactive(i_state) += fock_core_inactive_total_spin_trace(i_hole_inact,i_state)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
@ -223,14 +225,14 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
|
||||
do i = 1, n_particles_spin(1)
|
||||
i_part_virt = particles_list(i,1)
|
||||
do i_state = 1, N_states
|
||||
delta_e_virt += fock_virt_total_spin_trace(i_part_virt,i_state)
|
||||
delta_e_virt(i_state) += fock_virt_total_spin_trace(i_part_virt,i_state)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do i = 1, n_particles_spin(2)
|
||||
i_part_virt = particles_list(i,2)
|
||||
do i_state = 1, N_states
|
||||
delta_e_virt += fock_virt_total_spin_trace(i_part_virt,i_state)
|
||||
delta_e_virt(i_state) += fock_virt_total_spin_trace(i_part_virt,i_state)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
@ -382,40 +384,27 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
|
||||
!
|
||||
integer :: spin_hole_inact, spin_hole_part_act
|
||||
spin_hole_inact = list_holes_inact(1,2)
|
||||
! spin_hole_part_act =
|
||||
if(jspin == spin_hole_inact )then
|
||||
kspin = spin_hole_part_act
|
||||
ispin = spin_hole_part_act
|
||||
else
|
||||
jspin = spin_hole_part_act
|
||||
ispin = spin_hole_part_act
|
||||
endif
|
||||
! by convention, you first make a movement in the cas
|
||||
! first hole
|
||||
|
||||
! ! by convention, you first make a movement in the cas
|
||||
! ! first hole
|
||||
i_hole_act = hole_list_practical(2,1)
|
||||
jspin = spin_hole_inact
|
||||
! first particle
|
||||
i_particle_act = particle_list_practical(2,1)
|
||||
! second particle
|
||||
if(particle_list_practical(1,1) == spin_hole_inact)then
|
||||
! ! first particle
|
||||
i_particle_act = particle_list_practical(2,2)
|
||||
! ! second particle
|
||||
j_particle_act = particle_list_practical(1,2)
|
||||
else if (particle_list_practical(1,2) == spin_hole_inact)then
|
||||
! ! first particle
|
||||
i_particle_act = particle_list_practical(1,2)
|
||||
! ! second particle
|
||||
j_particle_act = particle_list_practical(2,2)
|
||||
call get_excitation_degree(det_1,det_2,degree,N_int)
|
||||
if(degree == 2)then
|
||||
print*, ''
|
||||
call debug_det(det_1,N_int)
|
||||
call debug_det(det_2,N_int)
|
||||
call get_excitation(det_1,det_2,exc,degree,phase,N_int)
|
||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||
print*, s1,h1,p1
|
||||
print*, s2,h2,p2
|
||||
print*, '---'
|
||||
print*, ispin, i_hole_act
|
||||
print*, jspin, i_particle_act
|
||||
print*, kspin, j_particle_act
|
||||
pause
|
||||
else
|
||||
print*, 'pb in n_holes_act == 1 .and. n_particles_act == 2 !!'
|
||||
stop
|
||||
endif
|
||||
|
||||
do i_state = 1, N_states
|
||||
delta_e_act(i_state) += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,jspin,kspin,ispin,i_state)
|
||||
delta_e_act(i_state) += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,i_state)
|
||||
enddo
|
||||
|
||||
else if (n_holes_act == 3 .and. n_particles_act == 0) then
|
||||
@ -464,7 +453,9 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
|
||||
enddo
|
||||
endif
|
||||
else if (n_holes_act .ge. 2 .and. n_particles_act .ge.2) then
|
||||
delta_e_act = -10000000.d0
|
||||
do i = 1, N_states
|
||||
delta_e_act(i_state) = -10000000.d0
|
||||
enddo
|
||||
endif
|
||||
|
||||
!print*, 'one_anhil_spin_trace'
|
||||
@ -478,3 +469,321 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
|
||||
|
||||
end
|
||||
|
||||
|
||||
subroutine get_delta_e_dyall_fast(det_1,det_2,delta_e_final)
|
||||
BEGIN_DOC
|
||||
! routine that returns the delta_e with the Moller Plesset and Dyall operators
|
||||
!
|
||||
! with det_1 being a determinant from the cas, and det_2 being a perturber
|
||||
!
|
||||
! Delta_e(det_1,det_2) = sum (hole) epsilon(hole) + sum(part) espilon(part) + delta_e(act)
|
||||
!
|
||||
! where hole is necessary in the inactive, part necessary in the virtuals
|
||||
!
|
||||
! and delta_e(act) is obtained from the contracted application of the excitation
|
||||
!
|
||||
! operator in the active space that lead from det_1 to det_2
|
||||
END_DOC
|
||||
implicit none
|
||||
use bitmasks
|
||||
double precision, intent(out) :: delta_e_final(N_states)
|
||||
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
||||
integer :: i,j,k,l
|
||||
integer :: i_state
|
||||
|
||||
integer :: n_holes_spin(2)
|
||||
integer :: n_holes
|
||||
integer :: holes_list(N_int*bit_kind_size,2)
|
||||
|
||||
|
||||
double precision :: delta_e_inactive(N_states)
|
||||
integer :: i_hole_inact, list_holes_inact(n_inact_orb,2)
|
||||
|
||||
call get_excitation_degree(det_1,det_2,degree,N_int)
|
||||
if(degree>2)then
|
||||
do i_state = 1, N_States
|
||||
delta_e_final(i_state) = -1.d+10
|
||||
enddo
|
||||
return
|
||||
endif
|
||||
|
||||
call give_holes_in_inactive_space(det_2,n_holes_spin,n_holes,holes_list)
|
||||
delta_e_inactive = 0.d0
|
||||
integer :: n_holes_total
|
||||
n_holes_total = 0
|
||||
do i = 1, n_holes_spin(1)
|
||||
i_hole_inact = holes_list(i,1)
|
||||
n_holes_total +=1
|
||||
list_holes_inact(n_holes_total,1) = i_hole_inact
|
||||
list_holes_inact(n_holes_total,2) = 1
|
||||
do i_state = 1, N_states
|
||||
delta_e_inactive(i_state) += fock_core_inactive_total_spin_trace(i_hole_inact,i_state)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do i = 1, n_holes_spin(2)
|
||||
i_hole_inact = holes_list(i,2)
|
||||
n_holes_total +=1
|
||||
list_holes_inact(n_holes_total,1) = i_hole_inact
|
||||
list_holes_inact(n_holes_total,2) = 2
|
||||
do i_state = 1, N_states
|
||||
delta_e_inactive(i_state) += fock_core_inactive_total_spin_trace(i_hole_inact,i_state)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
double precision :: delta_e_virt(N_states)
|
||||
integer :: i_part_virt
|
||||
integer :: n_particles_spin(2)
|
||||
integer :: n_particles
|
||||
integer :: particles_list(N_int*bit_kind_size,2)
|
||||
|
||||
call give_particles_in_virt_space(det_2,n_particles_spin,n_particles,particles_list)
|
||||
delta_e_virt = 0.d0
|
||||
do i = 1, n_particles_spin(1)
|
||||
i_part_virt = particles_list(i,1)
|
||||
do i_state = 1, N_states
|
||||
delta_e_virt(i_state) += fock_virt_total_spin_trace(i_part_virt,i_state)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do i = 1, n_particles_spin(2)
|
||||
i_part_virt = particles_list(i,2)
|
||||
do i_state = 1, N_states
|
||||
delta_e_virt(i_state) += fock_virt_total_spin_trace(i_part_virt,i_state)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
integer :: n_holes_spin_act(2),n_particles_spin_act(2)
|
||||
integer :: n_holes_act,n_particles_act
|
||||
integer :: holes_active_list(2*n_act_orb,2)
|
||||
integer :: holes_active_list_spin_traced(4*n_act_orb)
|
||||
integer :: particles_active_list(2*n_act_orb,2)
|
||||
integer :: particles_active_list_spin_traced(4*n_act_orb)
|
||||
double precision :: delta_e_act(N_states)
|
||||
delta_e_act = 0.d0
|
||||
call give_holes_and_particles_in_active_space(det_1,det_2,n_holes_spin_act,n_particles_spin_act, &
|
||||
n_holes_act,n_particles_act,holes_active_list,particles_active_list)
|
||||
integer :: icount,icountbis
|
||||
integer :: hole_list_practical(2,elec_num_tab(1)+elec_num_tab(2)), particle_list_practical(2,elec_num_tab(1)+elec_num_tab(2))
|
||||
icount = 0
|
||||
icountbis = 0
|
||||
do i = 1, n_holes_spin_act(1)
|
||||
icount += 1
|
||||
icountbis += 1
|
||||
hole_list_practical(1,icountbis) = 1
|
||||
hole_list_practical(2,icountbis) = holes_active_list(i,1)
|
||||
holes_active_list_spin_traced(icount) = holes_active_list(i,1)
|
||||
enddo
|
||||
do i = 1, n_holes_spin_act(2)
|
||||
icount += 1
|
||||
icountbis += 1
|
||||
hole_list_practical(1,icountbis) = 2
|
||||
hole_list_practical(2,icountbis) = holes_active_list(i,2)
|
||||
holes_active_list_spin_traced(icount) = holes_active_list(i,2)
|
||||
enddo
|
||||
if(icount .ne. n_holes_act) then
|
||||
print*,''
|
||||
print*, icount, n_holes_act
|
||||
print * , 'pb in holes_active_list_spin_traced !!'
|
||||
stop
|
||||
endif
|
||||
|
||||
icount = 0
|
||||
icountbis = 0
|
||||
do i = 1, n_particles_spin_act(1)
|
||||
icount += 1
|
||||
icountbis += 1
|
||||
particle_list_practical(1,icountbis) = 1
|
||||
particle_list_practical(2,icountbis) = particles_active_list(i,1)
|
||||
particles_active_list_spin_traced(icount) = particles_active_list(i,1)
|
||||
enddo
|
||||
do i = 1, n_particles_spin_act(2)
|
||||
icount += 1
|
||||
icountbis += 1
|
||||
particle_list_practical(1,icountbis) = 2
|
||||
particle_list_practical(2,icountbis) = particles_active_list(i,2)
|
||||
particles_active_list_spin_traced(icount) = particles_active_list(i,2)
|
||||
enddo
|
||||
if(icount .ne. n_particles_act) then
|
||||
print*, icount, n_particles_act
|
||||
print * , 'pb in particles_active_list_spin_traced !!'
|
||||
stop
|
||||
endif
|
||||
|
||||
|
||||
integer :: i_hole_act, j_hole_act, k_hole_act
|
||||
integer :: i_particle_act, j_particle_act, k_particle_act
|
||||
|
||||
|
||||
integer :: ispin,jspin,kspin
|
||||
if (n_holes_act == 0 .and. n_particles_act == 1) then
|
||||
ispin = particle_list_practical(1,1)
|
||||
i_particle_act = particle_list_practical(2,1)
|
||||
call get_excitation_degree(det_1,det_2,degree,N_int)
|
||||
if(degree == 1)then
|
||||
call get_excitation(det_1,det_2,exc,degree,phase,N_int)
|
||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||
i_hole = list_inact_reverse(h1)
|
||||
i_part = list_act_reverse(p1)
|
||||
do i_state = 1, N_states
|
||||
delta_e_act(i_state) += one_anhil_inact(i_hole,i_part,i_state)
|
||||
enddo
|
||||
else if (degree == 2)then
|
||||
do i_state = 1, N_states
|
||||
delta_e_act(i_state) += one_creat(i_particle_act,ispin,i_state)
|
||||
enddo
|
||||
endif
|
||||
|
||||
else if (n_holes_act == 1 .and. n_particles_act == 0) then
|
||||
ispin = hole_list_practical(1,1)
|
||||
i_hole_act = hole_list_practical(2,1)
|
||||
call get_excitation_degree(det_1,det_2,degree,N_int)
|
||||
if(degree == 1)then
|
||||
call get_excitation(det_1,det_2,exc,degree,phase,N_int)
|
||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||
i_hole = list_act_reverse(h1)
|
||||
i_part = list_virt_reverse(p1)
|
||||
do i_state = 1, N_states
|
||||
delta_e_act(i_state) += one_creat_virt(i_hole,i_part,i_state)
|
||||
enddo
|
||||
else if (degree == 2)then
|
||||
do i_state = 1, N_states
|
||||
delta_e_act(i_state) += one_anhil(i_hole_act , ispin,i_state)
|
||||
enddo
|
||||
endif
|
||||
|
||||
else if (n_holes_act == 1 .and. n_particles_act == 1) then
|
||||
! first hole
|
||||
ispin = hole_list_practical(1,1)
|
||||
i_hole_act = hole_list_practical(2,1)
|
||||
! first particle
|
||||
jspin = particle_list_practical(1,1)
|
||||
i_particle_act = particle_list_practical(2,1)
|
||||
do i_state = 1, N_states
|
||||
delta_e_act(i_state) += one_anhil_one_creat(i_particle_act,i_hole_act,jspin,ispin,i_state)
|
||||
enddo
|
||||
|
||||
else if (n_holes_act == 2 .and. n_particles_act == 0) then
|
||||
ispin = hole_list_practical(1,1)
|
||||
i_hole_act = hole_list_practical(2,1)
|
||||
jspin = hole_list_practical(1,2)
|
||||
j_hole_act = hole_list_practical(2,2)
|
||||
do i_state = 1, N_states
|
||||
delta_e_act(i_state) += two_anhil(i_hole_act,j_hole_act,ispin,jspin,i_state)
|
||||
enddo
|
||||
|
||||
else if (n_holes_act == 0 .and. n_particles_act == 2) then
|
||||
ispin = particle_list_practical(1,1)
|
||||
i_particle_act = particle_list_practical(2,1)
|
||||
jspin = particle_list_practical(1,2)
|
||||
j_particle_act = particle_list_practical(2,2)
|
||||
do i_state = 1, N_states
|
||||
delta_e_act(i_state) += two_creat(i_particle_act,j_particle_act,ispin,jspin,i_state)
|
||||
enddo
|
||||
|
||||
else if (n_holes_act == 2 .and. n_particles_act == 1) then
|
||||
! first hole
|
||||
ispin = hole_list_practical(1,1)
|
||||
i_hole_act = hole_list_practical(2,1)
|
||||
! second hole
|
||||
jspin = hole_list_practical(1,2)
|
||||
j_hole_act = hole_list_practical(2,2)
|
||||
! first particle
|
||||
kspin = particle_list_practical(1,1)
|
||||
i_particle_act = particle_list_practical(2,1)
|
||||
do i_state = 1, N_states
|
||||
delta_e_act(i_state) += two_anhil_one_creat(i_particle_act,i_hole_act,j_hole_act,kspin,ispin,jspin,i_state)
|
||||
enddo
|
||||
|
||||
else if (n_holes_act == 1 .and. n_particles_act == 2) then
|
||||
! First find the particle that has been added from the inactive
|
||||
!
|
||||
integer :: spin_hole_inact, spin_hole_part_act
|
||||
spin_hole_inact = list_holes_inact(1,2)
|
||||
|
||||
! ! by convention, you first make a movement in the cas
|
||||
! ! first hole
|
||||
i_hole_act = hole_list_practical(2,1)
|
||||
if(particle_list_practical(1,1) == spin_hole_inact)then
|
||||
! ! first particle
|
||||
i_particle_act = particle_list_practical(2,2)
|
||||
! ! second particle
|
||||
j_particle_act = particle_list_practical(1,2)
|
||||
else if (particle_list_practical(1,2) == spin_hole_inact)then
|
||||
! ! first particle
|
||||
i_particle_act = particle_list_practical(1,2)
|
||||
! ! second particle
|
||||
j_particle_act = particle_list_practical(2,2)
|
||||
else
|
||||
print*, 'pb in n_holes_act == 1 .and. n_particles_act == 2 !!'
|
||||
stop
|
||||
endif
|
||||
|
||||
do i_state = 1, N_states
|
||||
delta_e_act(i_state) += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,i_state)
|
||||
enddo
|
||||
|
||||
else if (n_holes_act == 3 .and. n_particles_act == 0) then
|
||||
! first hole
|
||||
ispin = hole_list_practical(1,1)
|
||||
i_hole_act = hole_list_practical(2,1)
|
||||
! second hole
|
||||
jspin = hole_list_practical(1,2)
|
||||
j_hole_act = hole_list_practical(2,2)
|
||||
! third hole
|
||||
kspin = hole_list_practical(1,3)
|
||||
k_hole_act = hole_list_practical(2,3)
|
||||
do i_state = 1, N_states
|
||||
delta_e_act(i_state) += three_anhil(i_hole_act,j_hole_act,k_hole_act,ispin,jspin,kspin,i_state)
|
||||
enddo
|
||||
|
||||
else if (n_holes_act == 0 .and. n_particles_act == 3) then
|
||||
! first particle
|
||||
ispin = particle_list_practical(1,1)
|
||||
i_particle_act = particle_list_practical(2,1)
|
||||
! second particle
|
||||
jspin = particle_list_practical(1,2)
|
||||
j_particle_act = particle_list_practical(2,2)
|
||||
! second particle
|
||||
kspin = particle_list_practical(1,3)
|
||||
k_particle_act = particle_list_practical(2,3)
|
||||
do i_state = 1, N_states
|
||||
delta_e_act(i_state) += three_creat(i_particle_act,j_particle_act,k_particle_act,ispin,jspin,kspin,i_state)
|
||||
enddo
|
||||
|
||||
else if (n_holes_act .eq. 0 .and. n_particles_act .eq.0)then
|
||||
integer :: degree
|
||||
integer(bit_kind) :: det_1_active(N_int,2)
|
||||
integer :: h1,h2,p1,p2,s1,s2
|
||||
integer :: exc(0:2,2,2)
|
||||
integer :: i_hole, i_part
|
||||
double precision :: phase
|
||||
call get_excitation_degree(det_1,det_2,degree,N_int)
|
||||
if(degree == 1)then
|
||||
call get_excitation(det_1,det_2,exc,degree,phase,N_int)
|
||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||
i_hole = list_inact_reverse(h1)
|
||||
i_part = list_virt_reverse(p1)
|
||||
do i_state = 1, N_states
|
||||
delta_e_act(i_state) += one_anhil_one_creat_inact_virt(i_hole,i_part,i_state)
|
||||
enddo
|
||||
endif
|
||||
else if (n_holes_act .ge. 2 .and. n_particles_act .ge.2) then
|
||||
do i = 1, N_states
|
||||
delta_e_act(i_state) = -10000000.d0
|
||||
enddo
|
||||
endif
|
||||
|
||||
!print*, 'one_anhil_spin_trace'
|
||||
!print*, one_anhil_spin_trace(1), one_anhil_spin_trace(2)
|
||||
|
||||
|
||||
do i_state = 1, n_states
|
||||
delta_e_final(i_state) = delta_e_act(i_state) + delta_e_inactive(i_state) - delta_e_virt(i_state)
|
||||
enddo
|
||||
!write(*,'(100(f16.10,X))'), delta_e_final(1) , delta_e_act(1) , delta_e_inactive(1) , delta_e_virt(1)
|
||||
|
||||
end
|
||||
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user