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https://github.com/LCPQ/quantum_package
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Formally finished to code the MRPT_Utils
This commit is contained in:
Emmanuel Giner
parent
a0d5869054
commit
78254c68c9
60
plugins/MRPT_Utils/MRPT_Utils.main.irp.f
Normal file
60
plugins/MRPT_Utils/MRPT_Utils.main.irp.f
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@ -0,0 +1,60 @@
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program MRPT_Utils
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implicit none
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read_wf = .True.
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touch read_wf
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! call routine
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! call routine_2
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call routine_3
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end
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subroutine routine_3
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implicit none
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provide one_creation
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end
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subroutine routine_2
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implicit none
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integer :: i
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do i = 1, n_core_inact_orb
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print*,fock_core_inactive_total(i,1),fock_core_inactive(i)
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enddo
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double precision :: accu
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accu = 0.d0
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do i = 1, n_act_orb
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integer :: j_act_orb
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j_act_orb = list_act(i)
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accu += one_body_dm_mo_alpha(j_act_orb,j_act_orb)
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print*,one_body_dm_mo_alpha(j_act_orb,j_act_orb),one_body_dm_mo_beta(j_act_orb,j_act_orb)
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enddo
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print*,'accu = ',accu
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end
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subroutine routine
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implicit none
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integer :: i,j
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integer :: orb, spin_exc
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integer :: hole_particle
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double precision, allocatable :: norm_out(:)
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allocate(norm_out(N_states_diag))
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orb = list_virt(10)
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hole_particle = -1
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spin_exc = 1
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call apply_exc_to_psi(orb,hole_particle,spin_exc, &
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norm_out,psi_det,psi_coef, n_det,psi_det_size,psi_det_size,N_states_diag)
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do i = 1, N_det
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if(psi_coef(i,1).ne.0.d0)then
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print*, ''
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call debug_det(psi_det(1,1,i),N_int)
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print*, 'coef = ',psi_coef(i,1)
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endif
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enddo
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print*,'norm_out = ',norm_out
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deallocate(norm_out)
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end
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457
plugins/MRPT_Utils/energies_cas.irp.f
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457
plugins/MRPT_Utils/energies_cas.irp.f
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@ -0,0 +1,457 @@
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BEGIN_PROVIDER [ double precision, energy_cas_dyall, (N_states)]
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implicit none
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integer :: i
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double precision :: energies(N_states_diag)
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do i = 1, N_states
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call u0_H_dyall_u0(energies,psi_active,psi_coef,n_det,psi_det_size,psi_det_size,N_states_diag,i)
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energy_cas_dyall(i) = energies(i)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, one_creation, (n_act_orb,2)]
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implicit none
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integer :: i,j
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integer :: ispin
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integer :: orb, hole_particle,spin_exc
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double precision :: norm_out(N_states_diag)
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integer(bit_kind) :: psi_in_out(N_int,2,n_det)
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double precision :: psi_in_out_coef(n_det,N_states_diag)
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use bitmasks
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integer :: iorb
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do iorb = 1,n_act_orb
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do ispin = 1,2
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orb = list_act(iorb)
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hole_particle = 1
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spin_exc = ispin
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do i = 1, n_det
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do j = 1, n_states_diag
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psi_in_out_coef(i,j) = psi_coef(i,j)
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enddo
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do j = 1, N_int
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psi_in_out(j,1,i) = psi_active(j,1,i)
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psi_in_out(j,1,i) = psi_active(j,2,i)
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enddo
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enddo
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integer :: state_target
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state_target = 1
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double precision :: energies(n_states_diag)
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call apply_exc_to_psi(orb,hole_particle,spin_exc, &
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norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
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call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target)
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one_creation(iorb,ispin) = energy_cas_dyall(state_target) - energies(state_target)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, one_anhilation, (n_act_orb,2)]
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implicit none
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integer :: i,j
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integer :: ispin
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integer :: orb, hole_particle,spin_exc
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double precision :: norm_out(N_states_diag)
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integer(bit_kind) :: psi_in_out(N_int,2,n_det)
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double precision :: psi_in_out_coef(n_det,N_states_diag)
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use bitmasks
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integer :: iorb
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do iorb = 1,n_act_orb
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do ispin = 1,2
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orb = list_act(iorb)
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hole_particle = -1
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spin_exc = ispin
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do i = 1, n_det
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do j = 1, n_states_diag
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psi_in_out_coef(i,j) = psi_coef(i,j)
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enddo
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do j = 1, N_int
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psi_in_out(j,1,i) = psi_active(j,1,i)
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psi_in_out(j,1,i) = psi_active(j,2,i)
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enddo
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enddo
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integer :: state_target
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state_target = 1
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double precision :: energies(n_states_diag)
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call apply_exc_to_psi(orb,hole_particle,spin_exc, &
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norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
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call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target)
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one_anhilation(iorb,ispin) = energy_cas_dyall(state_target) - energies(state_target)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, two_creation, (n_act_orb,n_act_orb,2,2)]
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implicit none
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integer :: i,j
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integer :: ispin,jspin
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integer :: orb_i, hole_particle_i,spin_exc_i
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integer :: orb_j, hole_particle_j,spin_exc_j
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double precision :: norm_out(N_states_diag)
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integer(bit_kind) :: psi_in_out(N_int,2,n_det)
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double precision :: psi_in_out_coef(n_det,N_states_diag)
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use bitmasks
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integer :: iorb,jorb
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integer :: state_target
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state_target = 1
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double precision :: energies(n_states_diag)
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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 i = 1, n_det
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do j = 1, n_states_diag
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psi_in_out_coef(i,j) = psi_coef(i,j)
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enddo
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do j = 1, N_int
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psi_in_out(j,1,i) = psi_active(j,1,i)
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psi_in_out(j,1,i) = psi_active(j,2,i)
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enddo
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enddo
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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,n_det,n_det,N_states_diag)
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call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
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norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
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call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target)
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two_creation(iorb,jorb,ispin,jspin) = energy_cas_dyall(state_target) - energies(state_target)
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, two_anhilation, (n_act_orb,n_act_orb,2,2)]
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implicit none
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integer :: i,j
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integer :: ispin,jspin
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integer :: orb_i, hole_particle_i,spin_exc_i
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integer :: orb_j, hole_particle_j,spin_exc_j
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double precision :: norm_out(N_states_diag)
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integer(bit_kind) :: psi_in_out(N_int,2,n_det)
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double precision :: psi_in_out_coef(n_det,N_states_diag)
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use bitmasks
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integer :: iorb,jorb
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integer :: state_target
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state_target = 1
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double precision :: energies(n_states_diag)
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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 i = 1, n_det
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do j = 1, n_states_diag
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psi_in_out_coef(i,j) = psi_coef(i,j)
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enddo
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do j = 1, N_int
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psi_in_out(j,1,i) = psi_active(j,1,i)
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psi_in_out(j,1,i) = psi_active(j,2,i)
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enddo
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enddo
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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,n_det,n_det,N_states_diag)
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call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
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norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
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call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target)
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two_anhilation(iorb,jorb,ispin,jspin) = energy_cas_dyall(state_target) - energies(state_target)
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, one_anhilation_one_creation, (n_act_orb,n_act_orb,2,2)]
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implicit none
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integer :: i,j
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integer :: ispin,jspin
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integer :: orb_i, hole_particle_i,spin_exc_i
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integer :: orb_j, hole_particle_j,spin_exc_j
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double precision :: norm_out(N_states_diag)
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integer(bit_kind) :: psi_in_out(N_int,2,n_det)
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double precision :: psi_in_out_coef(n_det,N_states_diag)
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use bitmasks
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integer :: iorb,jorb
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integer :: state_target
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state_target = 1
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double precision :: energies(n_states_diag)
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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 i = 1, n_det
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do j = 1, n_states_diag
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psi_in_out_coef(i,j) = psi_coef(i,j)
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enddo
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do j = 1, N_int
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psi_in_out(j,1,i) = psi_active(j,1,i)
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psi_in_out(j,1,i) = psi_active(j,2,i)
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enddo
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enddo
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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,n_det,n_det,N_states_diag)
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call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
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norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
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call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target)
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one_anhilation_one_creation(iorb,jorb,ispin,jspin) = energy_cas_dyall(state_target) - energies(state_target)
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, two_anhilation_one_creation, (n_act_orb,n_act_orb,n_act_orb,2,2,2)]
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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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integer :: orb_i, hole_particle_i,spin_exc_i
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integer :: orb_j, hole_particle_j,spin_exc_j
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integer :: orb_k, hole_particle_k,spin_exc_k
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double precision :: norm_out(N_states_diag)
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integer(bit_kind) :: psi_in_out(N_int,2,n_det)
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double precision :: psi_in_out_coef(n_det,N_states_diag)
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use bitmasks
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integer :: iorb,jorb
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integer :: korb
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integer :: state_target
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state_target = 1
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double precision :: energies(n_states_diag)
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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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do i = 1, n_det
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do j = 1, n_states_diag
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psi_in_out_coef(i,j) = psi_coef(i,j)
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enddo
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do j = 1, N_int
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psi_in_out(j,1,i) = psi_active(j,1,i)
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psi_in_out(j,1,i) = psi_active(j,2,i)
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enddo
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enddo
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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,n_det,n_det,N_states_diag)
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call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
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norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
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call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, &
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norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
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call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target)
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two_anhilation_one_creation(iorb,jorb,korb,ispin,jspin,kspin) = energy_cas_dyall(state_target) - energies(state_target)
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, two_creation_one_anhilation, (n_act_orb,n_act_orb,n_act_orb,2,2,2)]
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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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integer :: orb_i, hole_particle_i,spin_exc_i
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integer :: orb_j, hole_particle_j,spin_exc_j
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integer :: orb_k, hole_particle_k,spin_exc_k
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double precision :: norm_out(N_states_diag)
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integer(bit_kind) :: psi_in_out(N_int,2,n_det)
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double precision :: psi_in_out_coef(n_det,N_states_diag)
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use bitmasks
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integer :: iorb,jorb
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integer :: korb
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integer :: state_target
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state_target = 1
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double precision :: energies(n_states_diag)
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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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do i = 1, n_det
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do j = 1, n_states_diag
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psi_in_out_coef(i,j) = psi_coef(i,j)
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enddo
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do j = 1, N_int
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psi_in_out(j,1,i) = psi_active(j,1,i)
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psi_in_out(j,1,i) = psi_active(j,2,i)
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enddo
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enddo
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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,n_det,n_det,N_states_diag)
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call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
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||||
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
|
||||
call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, &
|
||||
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
|
||||
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target)
|
||||
two_creation_one_anhilation(iorb,jorb,korb,ispin,jspin,kspin) = energy_cas_dyall(state_target) - energies(state_target)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, three_creation, (n_act_orb,n_act_orb,n_act_orb,2,2,2)]
|
||||
implicit none
|
||||
integer :: i,j
|
||||
integer :: ispin,jspin,kspin
|
||||
integer :: orb_i, hole_particle_i,spin_exc_i
|
||||
integer :: orb_j, hole_particle_j,spin_exc_j
|
||||
integer :: orb_k, hole_particle_k,spin_exc_k
|
||||
double precision :: norm_out(N_states_diag)
|
||||
integer(bit_kind) :: psi_in_out(N_int,2,n_det)
|
||||
double precision :: psi_in_out_coef(n_det,N_states_diag)
|
||||
use bitmasks
|
||||
|
||||
integer :: iorb,jorb
|
||||
integer :: korb
|
||||
integer :: state_target
|
||||
state_target = 1
|
||||
double precision :: energies(n_states_diag)
|
||||
do iorb = 1,n_act_orb
|
||||
do ispin = 1,2
|
||||
orb_i = list_act(iorb)
|
||||
hole_particle_i = 1
|
||||
spin_exc_i = ispin
|
||||
do jorb = 1, n_act_orb
|
||||
do jspin = 1,2
|
||||
orb_j = list_act(jorb)
|
||||
hole_particle_j = 1
|
||||
spin_exc_j = jspin
|
||||
do korb = 1, n_act_orb
|
||||
do kspin = 1,2
|
||||
orb_k = list_act(korb)
|
||||
hole_particle_k = 1
|
||||
spin_exc_k = kspin
|
||||
do i = 1, n_det
|
||||
do j = 1, n_states_diag
|
||||
psi_in_out_coef(i,j) = psi_coef(i,j)
|
||||
enddo
|
||||
do j = 1, N_int
|
||||
psi_in_out(j,1,i) = psi_active(j,1,i)
|
||||
psi_in_out(j,1,i) = psi_active(j,2,i)
|
||||
enddo
|
||||
enddo
|
||||
call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, &
|
||||
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
|
||||
call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
|
||||
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
|
||||
call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, &
|
||||
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
|
||||
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target)
|
||||
three_creation(iorb,jorb,korb,ispin,jspin,kspin) = energy_cas_dyall(state_target) - energies(state_target)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, three_anhilation, (n_act_orb,n_act_orb,n_act_orb,2,2,2)]
|
||||
implicit none
|
||||
integer :: i,j
|
||||
integer :: ispin,jspin,kspin
|
||||
integer :: orb_i, hole_particle_i,spin_exc_i
|
||||
integer :: orb_j, hole_particle_j,spin_exc_j
|
||||
integer :: orb_k, hole_particle_k,spin_exc_k
|
||||
double precision :: norm_out(N_states_diag)
|
||||
integer(bit_kind) :: psi_in_out(N_int,2,n_det)
|
||||
double precision :: psi_in_out_coef(n_det,N_states_diag)
|
||||
use bitmasks
|
||||
|
||||
integer :: iorb,jorb
|
||||
integer :: korb
|
||||
integer :: state_target
|
||||
state_target = 1
|
||||
double precision :: energies(n_states_diag)
|
||||
do iorb = 1,n_act_orb
|
||||
do ispin = 1,2
|
||||
orb_i = list_act(iorb)
|
||||
hole_particle_i = -1
|
||||
spin_exc_i = ispin
|
||||
do jorb = 1, n_act_orb
|
||||
do jspin = 1,2
|
||||
orb_j = list_act(jorb)
|
||||
hole_particle_j = -1
|
||||
spin_exc_j = jspin
|
||||
do korb = 1, n_act_orb
|
||||
do kspin = 1,2
|
||||
orb_k = list_act(korb)
|
||||
hole_particle_k = -1
|
||||
spin_exc_k = kspin
|
||||
do i = 1, n_det
|
||||
do j = 1, n_states_diag
|
||||
psi_in_out_coef(i,j) = psi_coef(i,j)
|
||||
enddo
|
||||
do j = 1, N_int
|
||||
psi_in_out(j,1,i) = psi_active(j,1,i)
|
||||
psi_in_out(j,1,i) = psi_active(j,2,i)
|
||||
enddo
|
||||
enddo
|
||||
call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, &
|
||||
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
|
||||
call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, &
|
||||
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
|
||||
call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, &
|
||||
norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag)
|
||||
call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target)
|
||||
three_anhilation(iorb,jorb,korb,ispin,jspin,kspin) = energy_cas_dyall(state_target) - energies(state_target)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
190
plugins/MRPT_Utils/energies_cas_spin_averaged.irp.f
Normal file
190
plugins/MRPT_Utils/energies_cas_spin_averaged.irp.f
Normal file
|
|
@ -0,0 +1,190 @@
|
|||
|
||||
BEGIN_PROVIDER [ double precision, one_creation_spin_averaged, (n_act_orb)]
|
||||
implicit none
|
||||
integer :: i
|
||||
do i = 1, n_act_orb
|
||||
one_creation_spin_averaged(i) = one_creation(i,1) + one_creation(i,2)
|
||||
one_creation_spin_averaged(i) = 0.5d0 * one_creation_spin_averaged(i)
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, one_anhilation_spin_averaged, (n_act_orb)]
|
||||
implicit none
|
||||
integer :: i
|
||||
do i = 1, n_act_orb
|
||||
one_anhilation_spin_averaged(i) = one_anhilation(i,1) + one_anhilation(i,2)
|
||||
one_anhilation_spin_averaged(i) = 0.5d0 * one_anhilation_spin_averaged(i)
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, two_creation_spin_averaged, (n_act_orb,n_act_orb)]
|
||||
implicit none
|
||||
integer :: i,j
|
||||
integer :: ispin,jspin
|
||||
double precision :: counting
|
||||
do i = 1, n_act_orb
|
||||
do j = 1, n_act_orb
|
||||
two_creation_spin_averaged(j,i) = 0.d0
|
||||
counting = 0.d0
|
||||
do ispin = 1, 2
|
||||
do jspin = 1,2
|
||||
two_creation_spin_averaged(j,i) += two_creation(j,i,ispin,jspin)
|
||||
counting += 1.d0
|
||||
enddo
|
||||
enddo
|
||||
two_creation_spin_averaged(j,i) = two_creation_spin_averaged(j,i) / counting
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, two_anhilation_spin_averaged, (n_act_orb,n_act_orb)]
|
||||
implicit none
|
||||
integer :: i,j
|
||||
integer :: ispin,jspin
|
||||
double precision :: counting
|
||||
do i = 1, n_act_orb
|
||||
do j = 1, n_act_orb
|
||||
two_anhilation_spin_averaged(j,i) = 0.d0
|
||||
counting = 0.d0
|
||||
do ispin = 1, 2
|
||||
do jspin = 1,2
|
||||
two_anhilation_spin_averaged(j,i) += two_anhilation(j,i,ispin,jspin)
|
||||
counting += 1.d0
|
||||
enddo
|
||||
enddo
|
||||
two_anhilation_spin_averaged(j,i) = two_anhilation_spin_averaged(j,i) / counting
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, one_anhilation_one_creation_spin_averaged, (n_act_orb,n_act_orb)]
|
||||
implicit none
|
||||
integer :: i,j
|
||||
integer :: ispin,jspin
|
||||
double precision :: counting
|
||||
do i = 1, n_act_orb
|
||||
do j = 1, n_act_orb
|
||||
one_anhilation_one_creation_spin_averaged(j,i) = 0.d0
|
||||
counting = 0.d0
|
||||
do ispin = 1, 2
|
||||
do jspin = 1,2
|
||||
one_anhilation_one_creation_spin_averaged(j,i) += one_anhilation_one_creation(j,i,jspin,ispin)
|
||||
counting += 1.d0
|
||||
enddo
|
||||
enddo
|
||||
one_anhilation_one_creation_spin_averaged(j,i) = one_anhilation_one_creation_spin_averaged(j,i) / counting
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, two_anhilation_one_creation_spin_averaged, (n_act_orb,n_act_orb,n_act_orb)]
|
||||
implicit none
|
||||
integer :: i,j,k
|
||||
integer :: ispin,jspin,kspin
|
||||
double precision :: counting
|
||||
|
||||
do i = 1, n_act_orb
|
||||
do j = 1, n_act_orb
|
||||
do k = 1, n_act_orb
|
||||
two_anhilation_one_creation_spin_averaged(k,j,i) = 0.d0
|
||||
counting = 0.d0
|
||||
do ispin = 1, 2
|
||||
do jspin = 1,2
|
||||
do kspin = 1,2
|
||||
two_anhilation_one_creation_spin_averaged(k,j,i) += two_anhilation_one_creation(k,j,i,kspin,jspin,ispin)
|
||||
counting += 1.d0
|
||||
enddo
|
||||
enddo
|
||||
two_anhilation_one_creation_spin_averaged(k,j,i) = two_anhilation_one_creation_spin_averaged(k,j,i) / counting
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, two_creation_one_anhilation_spin_averaged, (n_act_orb,n_act_orb,n_act_orb)]
|
||||
implicit none
|
||||
integer :: i,j,k
|
||||
integer :: ispin,jspin,kspin
|
||||
double precision :: counting
|
||||
|
||||
do i = 1, n_act_orb
|
||||
do j = 1, n_act_orb
|
||||
do k = 1, n_act_orb
|
||||
two_creation_one_anhilation_spin_averaged(k,j,i) = 0.d0
|
||||
counting = 0.d0
|
||||
do ispin = 1, 2
|
||||
do jspin = 1,2
|
||||
do kspin = 1,2
|
||||
two_creation_one_anhilation_spin_averaged(k,j,i) += two_creation_one_anhilation(k,j,i,kspin,jspin,ispin)
|
||||
counting += 1.d0
|
||||
enddo
|
||||
enddo
|
||||
two_creation_one_anhilation_spin_averaged(k,j,i) = two_creation_one_anhilation_spin_averaged(k,j,i) / counting
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, three_creation_spin_averaged, (n_act_orb,n_act_orb,n_act_orb)]
|
||||
implicit none
|
||||
integer :: i,j,k
|
||||
integer :: ispin,jspin,kspin
|
||||
double precision :: counting
|
||||
|
||||
do i = 1, n_act_orb
|
||||
do j = 1, n_act_orb
|
||||
do k = 1, n_act_orb
|
||||
three_creation_spin_averaged(k,j,i) = 0.d0
|
||||
counting = 0.d0
|
||||
do ispin = 1, 2
|
||||
do jspin = 1,2
|
||||
do kspin = 1,2
|
||||
three_creation_spin_averaged(k,j,i) += three_creation(k,j,i,kspin,jspin,ispin)
|
||||
counting += 1.d0
|
||||
enddo
|
||||
enddo
|
||||
three_creation_spin_averaged(k,j,i) = three_creation_spin_averaged(k,j,i) / counting
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, three_anhilation_spin_averaged, (n_act_orb,n_act_orb,n_act_orb)]
|
||||
implicit none
|
||||
integer :: i,j,k
|
||||
integer :: ispin,jspin,kspin
|
||||
double precision :: counting
|
||||
|
||||
do i = 1, n_act_orb
|
||||
do j = 1, n_act_orb
|
||||
do k = 1, n_act_orb
|
||||
three_anhilation_spin_averaged(k,j,i) = 0.d0
|
||||
counting = 0.d0
|
||||
do ispin = 1, 2
|
||||
do jspin = 1,2
|
||||
do kspin = 1,2
|
||||
three_anhilation_spin_averaged(k,j,i) += three_anhilation(k,j,i,kspin,jspin,ispin)
|
||||
counting += 1.d0
|
||||
enddo
|
||||
enddo
|
||||
three_anhilation_spin_averaged(k,j,i) = three_anhilation_spin_averaged(k,j,i) / counting
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
170
plugins/MRPT_Utils/fock_like_operators.irp.f
Normal file
170
plugins/MRPT_Utils/fock_like_operators.irp.f
Normal file
|
|
@ -0,0 +1,170 @@
|
|||
BEGIN_PROVIDER [double precision, fock_core_inactive, (mo_tot_num)]
|
||||
BEGIN_DOC
|
||||
! inactive part of the fock operator with contributions only from the inactive
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,j
|
||||
double precision :: accu
|
||||
|
||||
integer :: j_inact_core_orb,i_inact_core_orb
|
||||
do i = 1, n_core_inact_orb
|
||||
accu = 0.d0
|
||||
i_inact_core_orb = list_core_inact(i)
|
||||
do j = 1, n_core_inact_orb
|
||||
! do j = 1, elec_alpha_num
|
||||
! j_inact_core_orb = j
|
||||
j_inact_core_orb = list_core_inact(j)
|
||||
accu += 2.d0 * mo_bielec_integral_jj(i_inact_core_orb,j_inact_core_orb) &
|
||||
- mo_bielec_integral_jj_exchange(i_inact_core_orb,j_inact_core_orb)
|
||||
enddo
|
||||
fock_core_inactive(i_inact_core_orb) = accu + mo_mono_elec_integral(i_inact_core_orb,i_inact_core_orb)
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, fock_virt_from_core_inact, (mo_tot_num)]
|
||||
BEGIN_DOC
|
||||
! fock operator for the virtuals that comes from the doubly occupied orbitals
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,j
|
||||
double precision :: accu
|
||||
|
||||
integer :: j_inact_core_orb,i_virt_orb
|
||||
do i = 1, n_virt_orb
|
||||
accu = 0.d0
|
||||
i_virt_orb = list_virt(i)
|
||||
do j = 1, n_core_inact_orb
|
||||
! do j = 1, elec_alpha_num
|
||||
! j_inact_core_orb = j
|
||||
j_inact_core_orb = list_core_inact(j)
|
||||
accu += 2.d0 * mo_bielec_integral_jj(i_virt_orb,j_inact_core_orb) &
|
||||
- mo_bielec_integral_jj_exchange(i_virt_orb,j_inact_core_orb)
|
||||
enddo
|
||||
fock_virt_from_core_inact(i_virt_orb) = accu + mo_mono_elec_integral(i_virt_orb,i_virt_orb)
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, fock_core_inactive_from_act, (mo_tot_num,2)]
|
||||
BEGIN_DOC
|
||||
! inactive part of the fock operator with contributions only from the active
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,j
|
||||
double precision :: accu_coulomb,accu_exchange(2)
|
||||
double precision :: na,nb,ntot
|
||||
double precision :: coulomb, exchange
|
||||
integer :: j_act_orb,i_inact_core_orb
|
||||
|
||||
do i = 1, n_core_inact_orb
|
||||
accu_coulomb = 0.d0
|
||||
accu_exchange = 0.d0
|
||||
i_inact_core_orb = list_core_inact(i)
|
||||
do j = 1, n_act_orb
|
||||
j_act_orb = list_act(j)
|
||||
na = one_body_dm_mo_alpha(j_act_orb,j_act_orb)
|
||||
nb = one_body_dm_mo_beta(j_act_orb,j_act_orb)
|
||||
ntot = na + nb
|
||||
coulomb = mo_bielec_integral_jj(i_inact_core_orb,j_act_orb)
|
||||
exchange = mo_bielec_integral_jj_exchange(i_inact_core_orb,j_act_orb)
|
||||
accu_coulomb += ntot * coulomb
|
||||
accu_exchange(1) += na * exchange
|
||||
accu_exchange(2) += nb * exchange
|
||||
enddo
|
||||
fock_core_inactive_from_act(i_inact_core_orb,1) = accu_coulomb + accu_exchange(1)
|
||||
fock_core_inactive_from_act(i_inact_core_orb,2) = accu_coulomb + accu_exchange(2)
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, fock_virt_from_act, (mo_tot_num,2)]
|
||||
BEGIN_DOC
|
||||
! virtual part of the fock operator with contributions only from the active
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,j
|
||||
double precision :: accu_coulomb,accu_exchange(2)
|
||||
double precision :: na,nb,ntot
|
||||
double precision :: coulomb, exchange
|
||||
integer :: j_act_orb,i_virt_orb
|
||||
|
||||
do i = 1, n_virt_orb
|
||||
accu_coulomb = 0.d0
|
||||
accu_exchange = 0.d0
|
||||
i_virt_orb = list_virt(i)
|
||||
do j = 1, n_act_orb
|
||||
j_act_orb = list_act(j)
|
||||
na = one_body_dm_mo_alpha(j_act_orb,j_act_orb)
|
||||
nb = one_body_dm_mo_beta(j_act_orb,j_act_orb)
|
||||
ntot = na + nb
|
||||
coulomb = mo_bielec_integral_jj(i_virt_orb,j_act_orb)
|
||||
exchange = mo_bielec_integral_jj_exchange(i_virt_orb,j_act_orb)
|
||||
accu_coulomb += ntot * coulomb
|
||||
accu_exchange(1) += na * exchange
|
||||
accu_exchange(2) += nb * exchange
|
||||
enddo
|
||||
fock_virt_from_act(i_virt_orb,1) = accu_coulomb + accu_exchange(1)
|
||||
fock_virt_from_act(i_virt_orb,2) = accu_coulomb + accu_exchange(2)
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, fock_core_inactive_total, (mo_tot_num,2)]
|
||||
&BEGIN_PROVIDER [double precision, fock_core_inactive_total_spin_averaged, (mo_tot_num)]
|
||||
BEGIN_DOC
|
||||
! inactive part of the fock operator
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i
|
||||
integer :: i_inact_core_orb
|
||||
do i = 1, n_core_inact_orb
|
||||
i_inact_core_orb = list_core_inact(i)
|
||||
fock_core_inactive_total(i_inact_core_orb,1) = fock_core_inactive(i_inact_core_orb) + fock_core_inactive_from_act(i_inact_core_orb,1)
|
||||
fock_core_inactive_total(i_inact_core_orb,2) = fock_core_inactive(i_inact_core_orb) + fock_core_inactive_from_act(i_inact_core_orb,2)
|
||||
fock_core_inactive_total_spin_averaged(i_inact_core_orb) = 0.5d0 * (fock_core_inactive_total(i_inact_core_orb,1) + fock_core_inactive_total(i_inact_core_orb,2))
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, fock_virt_total, (mo_tot_num,2)]
|
||||
&BEGIN_PROVIDER [double precision, fock_virt_total_spin_averaged, (mo_tot_num)]
|
||||
BEGIN_DOC
|
||||
! inactive part of the fock operator
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i
|
||||
integer :: i_virt_orb
|
||||
do i = 1, n_virt_orb
|
||||
i_virt_orb= list_virt(i)
|
||||
fock_virt_total(i_virt_orb,1) = fock_virt_from_core_inact(i_virt_orb) + fock_virt_from_act(i_virt_orb,1)
|
||||
fock_virt_total(i_virt_orb,2) = fock_virt_from_core_inact(i_virt_orb) + fock_virt_from_act(i_virt_orb,2)
|
||||
fock_virt_total_spin_averaged(i_virt_orb) = 0.5d0 * ( fock_virt_total(i_virt_orb,1) + fock_virt_total(i_virt_orb,2) )
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, fock_operator_active_from_core_inact, (n_act_orb,n_act_orb)]
|
||||
BEGIN_DOC
|
||||
! active part of the fock operator with contributions only from the inactive
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,j,k
|
||||
double precision :: accu
|
||||
double precision :: get_mo_bielec_integral,coulomb, exchange
|
||||
PROVIDE mo_bielec_integrals_in_map
|
||||
do i = 1, n_act_orb
|
||||
do j = 1, n_act_orb
|
||||
accu = 0.d0
|
||||
do k = 1, n_core_inact_orb
|
||||
coulomb = get_mo_bielec_integral(k,i,k,j,mo_integrals_map)
|
||||
exchange = get_mo_bielec_integral(k,i,i,k,mo_integrals_map)
|
||||
accu += 2.d0 * coulomb - exchange
|
||||
enddo
|
||||
fock_operator_active_from_core_inact(i,j) = accu
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
279
plugins/MRPT_Utils/psi_active_prov.irp.f
Normal file
279
plugins/MRPT_Utils/psi_active_prov.irp.f
Normal file
|
|
@ -0,0 +1,279 @@
|
|||
|
||||
use bitmasks
|
||||
BEGIN_PROVIDER [integer(bit_kind), psi_active, (N_int,2,psi_det_size)]
|
||||
BEGIN_DOC
|
||||
! active part of psi
|
||||
END_DOC
|
||||
implicit none
|
||||
use bitmasks
|
||||
integer :: i,j,k,l
|
||||
do i = 1, N_det
|
||||
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))
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine give_holes_and_particles_in_active_space(det_1,det_2,n_holes_spin,n_particles_spin,n_holes,n_particles,&
|
||||
holes_active_list,particles_active_list)
|
||||
implicit none
|
||||
use bitmasks
|
||||
integer(bit_kind),intent(in) :: det_1(N_int,2)
|
||||
integer(bit_kind),intent(in ) :: det_2(N_int,2)
|
||||
integer, intent(out) :: n_holes_spin(2),n_particles_spin(2)
|
||||
integer, intent(out) :: n_holes,n_particles
|
||||
integer, intent(out) :: holes_active_list(2 * n_act_orb,2)
|
||||
integer, intent(out) :: particles_active_list(2 * n_act_orb,2)
|
||||
integer :: i
|
||||
integer(bit_kind) :: holes(N_int,2)
|
||||
integer(bit_kind) :: particles(N_int,2)
|
||||
integer(bit_kind) :: det_tmp_2(N_int,2),det_tmp_1(N_int,2)
|
||||
BEGIN_DOC
|
||||
! returns the holes and particles operators WITHIN THE ACTIVE SPACE
|
||||
! that connect det_1 and det_2. By definition, the holes/particles
|
||||
! are such that one starts from det_1 and goes to det_2
|
||||
!
|
||||
! n_holes is the total number of holes
|
||||
! n_particles is the total number of particles
|
||||
! n_holes_spin is the number of number of holes per spin (1=alpha, 2=beta)
|
||||
! n_particles_spin is the number of number of particles per spin (1=alpha, 2=beta)
|
||||
! holes_active_list is the index of the holes per spin, that ranges from 1 to n_act_orb
|
||||
! particles_active_list is the index of the particles per spin, that ranges from 1 to n_act_orb
|
||||
END_DOC
|
||||
|
||||
call give_active_part_determinant(det_1,det_tmp_1)
|
||||
call give_active_part_determinant(det_2,det_tmp_2)
|
||||
do i = 1, N_int
|
||||
holes(i,1) = iand(det_tmp_1(i,1),xor(det_tmp_1(i,1),det_tmp_2(i,1)))
|
||||
holes(i,2) = iand(det_tmp_1(i,2),xor(det_tmp_1(i,2),det_tmp_2(i,2)))
|
||||
particles(i,1) = iand(det_tmp_2(i,1),xor(det_tmp_1(i,1),det_tmp_2(i,1)))
|
||||
particles(i,2) = iand(det_tmp_2(i,2),xor(det_tmp_1(i,2),det_tmp_2(i,2)))
|
||||
enddo
|
||||
|
||||
integer :: holes_list(N_int*bit_kind_size,2)
|
||||
holes_list = 0
|
||||
call bitstring_to_list(holes(1,1), holes_list(1,1), n_holes_spin(1), N_int)
|
||||
call bitstring_to_list(holes(1,2), holes_list(1,2), n_holes_spin(2), N_int)
|
||||
|
||||
n_holes = 0
|
||||
do i = 1, n_holes_spin(1)
|
||||
n_holes +=1
|
||||
holes_active_list(i,1) = list_act_reverse(holes_list(i,1))
|
||||
enddo
|
||||
do i = 1, n_holes_spin(2)
|
||||
n_holes +=1
|
||||
holes_active_list(i,2) = list_act_reverse(holes_list(i,2))
|
||||
enddo
|
||||
|
||||
|
||||
integer :: particles_list(N_int*bit_kind_size,2)
|
||||
particles_list = 0
|
||||
call bitstring_to_list(particles(1,1), particles_list(1,1), n_particles_spin(1), N_int)
|
||||
call bitstring_to_list(particles(1,2), particles_list(1,2), n_particles_spin(2), N_int)
|
||||
n_particles = 0
|
||||
do i = 1, n_particles_spin(1)
|
||||
n_particles += 1
|
||||
particles_active_list(i,1) = list_act_reverse(particles_list(i,1))
|
||||
enddo
|
||||
do i = 1, n_particles_spin(2)
|
||||
n_particles += 1
|
||||
particles_active_list(i,2) = list_act_reverse(particles_list(i,2))
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
subroutine give_holes_in_inactive_space(det_1,n_holes_spin,n_holes,holes_list)
|
||||
BEGIN_DOC
|
||||
! returns the holes operators WITHIN THE INACTIVE SPACE
|
||||
! that has lead to det_1.
|
||||
!
|
||||
! n_holes is the total number of holes
|
||||
! n_holes_spin is the number of number of holes per spin (1=alpha, 2=beta)
|
||||
! holes_inactive_list is the index of the holes per spin, that ranges from 1 to mo_tot_num
|
||||
END_DOC
|
||||
implicit none
|
||||
use bitmasks
|
||||
integer(bit_kind),intent(in) :: det_1(N_int,2)
|
||||
integer, intent(out) :: n_holes_spin(2)
|
||||
integer, intent(out) :: n_holes
|
||||
integer, intent(out) :: holes_list(N_int*bit_kind_size,2)
|
||||
integer :: i
|
||||
integer(bit_kind) :: holes(N_int,2)
|
||||
integer(bit_kind) :: det_tmp_1(N_int,2)
|
||||
|
||||
call give_core_inactive_part_determinant(det_1,det_tmp_1)
|
||||
|
||||
do i = 1, N_int
|
||||
holes(i,1) = iand(reunion_of_core_inact_bitmask(i,1),xor(det_tmp_1(i,1),reunion_of_core_inact_bitmask(i,1)))
|
||||
holes(i,2) = iand(reunion_of_core_inact_bitmask(i,2),xor(det_tmp_1(i,2),reunion_of_core_inact_bitmask(i,2)))
|
||||
enddo
|
||||
holes_list = 0
|
||||
call bitstring_to_list(holes(1,1), holes_list(1,1), n_holes_spin(1), N_int)
|
||||
call bitstring_to_list(holes(1,2), holes_list(1,2), n_holes_spin(2), N_int)
|
||||
n_holes = n_holes_spin(1) + n_holes_spin(2)
|
||||
|
||||
end
|
||||
|
||||
subroutine give_particles_in_virt_space(det_1,n_particles_spin,n_particles,particles_list)
|
||||
BEGIN_DOC
|
||||
! returns the holes operators WITHIN THE VIRTUAL SPACE
|
||||
! that has lead to det_1.
|
||||
!
|
||||
! n_particles is the total number of particles
|
||||
! n_particles_spin is the number of number of particles per spin (1=alpha, 2=beta)
|
||||
! particles_inactive_list is the index of the particles per spin, that ranges from 1 to mo_tot_num
|
||||
END_DOC
|
||||
implicit none
|
||||
use bitmasks
|
||||
integer(bit_kind),intent(in) :: det_1(N_int,2)
|
||||
integer, intent(out) :: n_particles_spin(2)
|
||||
integer, intent(out) :: n_particles
|
||||
integer, intent(out) :: particles_list(N_int*bit_kind_size,2)
|
||||
integer :: i
|
||||
integer(bit_kind) :: det_tmp_1(N_int,2)
|
||||
integer(bit_kind) :: particles(N_int,2)
|
||||
|
||||
call give_virt_part_determinant(det_1,det_tmp_1)
|
||||
|
||||
do i = 1, N_int
|
||||
particles(i,1) = iand(virt_bitmask(i,1),xor(det_tmp_1(i,1),virt_bitmask(i,1)))
|
||||
particles(i,2) = iand(virt_bitmask(i,2),xor(det_tmp_1(i,2),virt_bitmask(i,2)))
|
||||
enddo
|
||||
|
||||
particles_list = 0
|
||||
call bitstring_to_list(particles(1,1), particles_list(1,1), n_particles_spin(1), N_int)
|
||||
call bitstring_to_list(particles(1,2), particles_list(1,2), n_particles_spin(2), N_int)
|
||||
n_particles = n_particles_spin(1) + n_particles_spin(2)
|
||||
|
||||
|
||||
end
|
||||
|
||||
subroutine get_delta_e_dyall(det_1,det_2,delta_e_final)
|
||||
implicit none
|
||||
use bitmasks
|
||||
double precision, intent(out) :: delta_e_final
|
||||
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
||||
integer :: i,j,k,l
|
||||
|
||||
integer :: n_holes_spin(2)
|
||||
integer :: n_holes
|
||||
integer :: holes_list(N_int*bit_kind_size,2)
|
||||
|
||||
|
||||
double precision :: delta_e_inactive
|
||||
integer :: i_hole_inact
|
||||
|
||||
call give_holes_in_inactive_space(det_2,n_holes_spin,n_holes,holes_list)
|
||||
delta_e_inactive = 0.d0
|
||||
do i = 1, n_holes_spin(1)
|
||||
i_hole_inact = holes_list(i,1)
|
||||
delta_e_inactive += fock_core_inactive_total_spin_averaged(i_hole_inact)
|
||||
enddo
|
||||
|
||||
do i = 1, n_holes_spin(2)
|
||||
i_hole_inact = holes_list(i,2)
|
||||
delta_e_inactive += fock_core_inactive_total_spin_averaged(i_hole_inact)
|
||||
enddo
|
||||
|
||||
double precision :: delta_e_virt
|
||||
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)
|
||||
delta_e_virt += fock_virt_total_spin_averaged(i_part_virt)
|
||||
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
|
||||
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
|
||||
icount = 0
|
||||
do i = 1, n_holes_spin_act(1)
|
||||
icount += 1
|
||||
holes_active_list_spin_traced(icount) = holes_active_list(i,1)
|
||||
enddo
|
||||
do i = 1, n_holes_spin_act(2)
|
||||
icount += 1
|
||||
holes_active_list_spin_traced(icount) = holes_active_list(i,2)
|
||||
enddo
|
||||
if(icount .ne. n_holes) then
|
||||
print * , 'pb in holes_active_list_spin_traced !!'
|
||||
stop
|
||||
endif
|
||||
|
||||
icount = 0
|
||||
do i = 1, n_particles_spin_act(1)
|
||||
icount += 1
|
||||
particles_active_list_spin_traced(icount) = particles_active_list(i,1)
|
||||
enddo
|
||||
do i = 1, n_particles_spin_act(2)
|
||||
icount += 1
|
||||
particles_active_list_spin_traced(icount) = particles_active_list(i,2)
|
||||
enddo
|
||||
if(icount .ne. n_particles) then
|
||||
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
|
||||
|
||||
|
||||
if (n_holes_act == 1 .and. n_particles_act == 0) then
|
||||
i_hole_act = holes_active_list_spin_traced(1)
|
||||
delta_e_act += one_creation_spin_averaged(i_hole_act)
|
||||
|
||||
else if (n_holes_act == 0 .and. n_particles_act == 1) then
|
||||
i_particle_act = particles_active_list_spin_traced(1)
|
||||
delta_e_act += one_anhilation_spin_averaged(i_particle_act)
|
||||
|
||||
else if (n_holes_act == 1 .and. n_particles_act == 1) then
|
||||
i_hole_act = holes_active_list_spin_traced(1)
|
||||
i_particle_act = particles_active_list_spin_traced(1)
|
||||
delta_e_act += one_anhilation_one_creation_spin_averaged(i_hole_act,i_particle_act)
|
||||
|
||||
else if (n_holes_act == 2 .and. n_particles_act == 1) then
|
||||
i_hole_act = holes_active_list_spin_traced(1)
|
||||
j_hole_act = holes_active_list_spin_traced(2)
|
||||
i_particle_act = particles_active_list_spin_traced(1)
|
||||
delta_e_act += two_anhilation_one_creation_spin_averaged(i_hole_act,j_hole_act,i_particle_act)
|
||||
|
||||
else if (n_holes_act == 1 .and. n_particles_act == 2) then
|
||||
i_hole_act = holes_active_list_spin_traced(1)
|
||||
i_particle_act = particles_active_list_spin_traced(1)
|
||||
j_particle_act = particles_active_list_spin_traced(2)
|
||||
delta_e_act += two_creation_one_anhilation_spin_averaged(i_hole_act,i_particle_act,j_particle_act)
|
||||
|
||||
else if (n_holes_act == 3 .and. n_particles_act == 0) then
|
||||
i_hole_act = holes_active_list_spin_traced(1)
|
||||
j_hole_act = holes_active_list_spin_traced(2)
|
||||
k_hole_act = holes_active_list_spin_traced(3)
|
||||
delta_e_act += three_anhilation_spin_averaged(i_hole_act,j_hole_act,k_hole_act)
|
||||
|
||||
else if (n_holes_act == 0 .and. n_particles_act == 3) then
|
||||
i_particle_act = particles_active_list_spin_traced(1)
|
||||
j_particle_act = particles_active_list_spin_traced(2)
|
||||
k_particle_act = particles_active_list_spin_traced(3)
|
||||
delta_e_act += three_creation_spin_averaged(i_particle_act,j_particle_act,k_particle_act)
|
||||
|
||||
endif
|
||||
|
||||
delta_e_final = delta_e_act + delta_e_virt + delta_e_inactive
|
||||
|
||||
end
|
||||
36
plugins/MRPT_Utils/utils_bitmask.irp.f
Normal file
36
plugins/MRPT_Utils/utils_bitmask.irp.f
Normal file
|
|
@ -0,0 +1,36 @@
|
|||
|
||||
subroutine give_active_part_determinant(det_in,det_out)
|
||||
implicit none
|
||||
use bitmasks
|
||||
integer(bit_kind),intent(in) :: det_in(N_int,2)
|
||||
integer(bit_kind),intent(out) :: det_out(N_int,2)
|
||||
integer :: i
|
||||
do i = 1,N_int
|
||||
det_out(i,1) = iand(det_in(i,1),cas_bitmask(i,1,1))
|
||||
det_out(i,2) = iand(det_in(i,2),cas_bitmask(i,1,1))
|
||||
enddo
|
||||
end
|
||||
|
||||
subroutine give_core_inactive_part_determinant(det_in,det_out)
|
||||
implicit none
|
||||
use bitmasks
|
||||
integer(bit_kind),intent(in) :: det_in(N_int,2)
|
||||
integer(bit_kind),intent(out) :: det_out(N_int,2)
|
||||
integer :: i
|
||||
do i = 1,N_int
|
||||
det_out(i,1) = iand(det_in(i,1),reunion_of_core_inact_bitmask(i,1))
|
||||
det_out(i,2) = iand(det_in(i,2),reunion_of_core_inact_bitmask(i,1))
|
||||
enddo
|
||||
end
|
||||
|
||||
subroutine give_virt_part_determinant(det_in,det_out)
|
||||
implicit none
|
||||
use bitmasks
|
||||
integer(bit_kind),intent(in) :: det_in(N_int,2)
|
||||
integer(bit_kind),intent(out) :: det_out(N_int,2)
|
||||
integer :: i
|
||||
do i = 1,N_int
|
||||
det_out(i,1) = iand(det_in(i,1),virt_bitmask(i,1))
|
||||
det_out(i,2) = iand(det_in(i,2),virt_bitmask(i,1))
|
||||
enddo
|
||||
end
|
||||
|
|
@ -431,12 +431,40 @@ END_PROVIDER
|
|||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, list_core_inact, (n_core_inact_orb)]
|
||||
&BEGIN_PROVIDER [ integer, list_core_inact_reverse, (mo_tot_num)]
|
||||
|
||||
implicit none
|
||||
integer :: occ_inact(N_int*bit_kind_size)
|
||||
integer :: itest,i
|
||||
occ_inact = 0
|
||||
|
||||
call bitstring_to_list(reunion_of_core_inact_bitmask(1,1), occ_inact(1), itest, N_int)
|
||||
|
||||
list_core_inact_reverse = 0
|
||||
do i = 1, n_core_inact_orb
|
||||
list_core_inact(i) = occ_inact(i)
|
||||
list_core_inact_reverse(occ_inact(i)) = i
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, n_core_inact_orb ]
|
||||
implicit none
|
||||
integer :: i
|
||||
n_core_inact_orb = 0
|
||||
do i = 1, N_int
|
||||
n_core_inact_orb += popcnt(reunion_of_core_inact_bitmask(i,1))
|
||||
enddo
|
||||
ENd_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_core_inact_bitmask, (N_int,2)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Reunion of the core and inactive and virtual bitmasks
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
integer :: i
|
||||
do i = 1, N_int
|
||||
reunion_of_core_inact_bitmask(i,1) = ior(core_bitmask(i,1),inact_bitmask(i,1))
|
||||
reunion_of_core_inact_bitmask(i,2) = ior(core_bitmask(i,2),inact_bitmask(i,2))
|
||||
|
|
@ -474,6 +502,7 @@ END_PROVIDER
|
|||
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), inact_virt_bitmask, (N_int,2)]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), core_inact_virt_bitmask, (N_int,2)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Reunion of the inactive and virtual bitmasks
|
||||
|
|
@ -482,6 +511,8 @@ END_PROVIDER
|
|||
do i = 1, N_int
|
||||
inact_virt_bitmask(i,1) = ior(inact_bitmask(i,1),virt_bitmask(i,1))
|
||||
inact_virt_bitmask(i,2) = ior(inact_bitmask(i,2),virt_bitmask(i,2))
|
||||
core_inact_virt_bitmask(i,1) = ior(core_bitmask(i,1),inact_virt_bitmask(i,1))
|
||||
core_inact_virt_bitmask(i,2) = ior(core_bitmask(i,2),inact_virt_bitmask(i,2))
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
|
|
|||
|
|
@ -45,3 +45,16 @@ subroutine set_bit_to_integer(i_physical,key,Nint)
|
|||
j = i_physical-ishft(k-1,bit_kind_shift)-1
|
||||
key(k) = ibset(key(k),j)
|
||||
end
|
||||
|
||||
|
||||
subroutine clear_bit_to_integer(i_physical,key,Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: i_physical,Nint
|
||||
integer(bit_kind), intent(inout) :: key(Nint)
|
||||
integer :: k,j,i
|
||||
k = ishft(i_physical-1,-bit_kind_shift)+1
|
||||
j = i_physical-ishft(k-1,bit_kind_shift)-1
|
||||
key(k) = ibclr(key(k),j)
|
||||
end
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user