mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
New perturbation theory is working
This commit is contained in:
Emmanuel Giner
parent
78254c68c9
commit
0075d01bd9
@ -18,7 +18,7 @@ IRPF90_FLAGS : --ninja --align=32
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# 0 : Deactivate
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#
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[OPTION]
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MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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CACHE : 1 ; Enable cache_compile.py
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OPENMP : 1 ; Append OpenMP flags
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@ -7,7 +7,12 @@ s.set_selection_pt2("epstein_nesbet_2x2")
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s.unset_openmp()
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print s
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s = H_apply_zmq("FCI_PT2")
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s = H_apply("FCI_PT2_new")
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s.set_perturbation("decontracted")
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s.unset_openmp()
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print s
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s = H_apply("FCI_PT2")
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s.set_perturbation("epstein_nesbet_2x2")
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s.unset_openmp()
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print s
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@ -10,7 +10,9 @@ 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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!provide fock_virt_total_spin_trace
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provide energy_cas_dyall
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print*, 'nuclear_reuplsion = ',nuclear_repulsion
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end
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@ -3,20 +3,21 @@ BEGIN_PROVIDER [ double precision, energy_cas_dyall, (N_states)]
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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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call u0_H_dyall_u0(energies,psi_det,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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print*, 'energy_cas_dyall(i)', energy_cas_dyall(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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BEGIN_PROVIDER [ double precision, one_creat, (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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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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@ -30,8 +31,8 @@ BEGIN_PROVIDER [ double precision, one_creation, (n_act_orb,2)]
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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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psi_in_out(j,1,i) = psi_det(j,1,i)
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psi_in_out(j,2,i) = psi_det(j,2,i)
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enddo
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enddo
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integer :: state_target
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@ -40,13 +41,13 @@ BEGIN_PROVIDER [ double precision, one_creation, (n_act_orb,2)]
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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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one_creat(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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BEGIN_PROVIDER [ double precision, one_anhil, (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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@ -67,8 +68,8 @@ BEGIN_PROVIDER [ double precision, one_anhilation, (n_act_orb,2)]
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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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psi_in_out(j,1,i) = psi_det(j,1,i)
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psi_in_out(j,2,i) = psi_det(j,2,i)
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enddo
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enddo
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integer :: state_target
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@ -76,14 +77,25 @@ BEGIN_PROVIDER [ double precision, one_anhilation, (n_act_orb,2)]
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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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! do j = 1, n_det
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! print*, 'psi_in_out_coef'
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! print*, psi_in_out_coef(j,1)
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! call debug_det(psi_in_out(1,1,j),N_int)
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! enddo
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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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! print*,'energy_cas_dyall(state_target)'
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! print*, energy_cas_dyall(state_target)
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! print*,'energies(state_target)'
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! print*, energies(state_target)
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one_anhil(iorb,ispin) = energy_cas_dyall(state_target) - energies(state_target)
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! print*,'one_anhil(iorb,ispin)'
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! print*, one_anhil(iorb,ispin)
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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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BEGIN_PROVIDER [ double precision, two_creat, (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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@ -113,8 +125,8 @@ BEGIN_PROVIDER [ double precision, two_creation, (n_act_orb,n_act_orb,2,2)]
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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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psi_in_out(j,1,i) = psi_det(j,1,i)
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psi_in_out(j,2,i) = psi_det(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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@ -122,7 +134,7 @@ BEGIN_PROVIDER [ double precision, two_creation, (n_act_orb,n_act_orb,2,2)]
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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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two_creat(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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@ -130,7 +142,7 @@ BEGIN_PROVIDER [ double precision, two_creation, (n_act_orb,n_act_orb,2,2)]
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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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BEGIN_PROVIDER [ double precision, two_anhil, (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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@ -160,8 +172,8 @@ BEGIN_PROVIDER [ double precision, two_anhilation, (n_act_orb,n_act_orb,2,2)]
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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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psi_in_out(j,1,i) = psi_det(j,1,i)
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psi_in_out(j,2,i) = psi_det(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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@ -169,7 +181,7 @@ BEGIN_PROVIDER [ double precision, two_anhilation, (n_act_orb,n_act_orb,2,2)]
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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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two_anhil(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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@ -177,7 +189,7 @@ BEGIN_PROVIDER [ double precision, two_anhilation, (n_act_orb,n_act_orb,2,2)]
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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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BEGIN_PROVIDER [ double precision, one_anhil_one_creat, (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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@ -207,16 +219,16 @@ BEGIN_PROVIDER [ double precision, one_anhilation_one_creation, (n_act_orb,n_act
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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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psi_in_out(j,1,i) = psi_det(j,1,i)
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psi_in_out(j,2,i) = psi_det(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_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 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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one_anhil_one_creat(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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@ -224,7 +236,7 @@ BEGIN_PROVIDER [ double precision, one_anhilation_one_creation, (n_act_orb,n_act
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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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BEGIN_PROVIDER [ double precision, two_anhil_one_creat, (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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@ -261,18 +273,19 @@ BEGIN_PROVIDER [ double precision, two_anhilation_one_creation, (n_act_orb,n_act
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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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psi_in_out(j,1,i) = psi_det(j,1,i)
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psi_in_out(j,2,i) = psi_det(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 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 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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two_anhil_one_creat(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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@ -282,7 +295,7 @@ BEGIN_PROVIDER [ double precision, two_anhilation_one_creation, (n_act_orb,n_act
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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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BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (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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@ -319,18 +332,18 @@ BEGIN_PROVIDER [ double precision, two_creation_one_anhilation, (n_act_orb,n_act
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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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psi_in_out(j,1,i) = psi_det(j,1,i)
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psi_in_out(j,2,i) = psi_det(j,2,i)
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enddo
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enddo
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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 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_creation_one_anhilation(iorb,jorb,korb,ispin,jspin,kspin) = energy_cas_dyall(state_target) - energies(state_target)
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two_creat_one_anhil(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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@ -340,7 +353,7 @@ BEGIN_PROVIDER [ double precision, two_creation_one_anhilation, (n_act_orb,n_act
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, three_creation, (n_act_orb,n_act_orb,n_act_orb,2,2,2)]
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BEGIN_PROVIDER [ double precision, three_creat, (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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@ -377,8 +390,8 @@ BEGIN_PROVIDER [ double precision, three_creation, (n_act_orb,n_act_orb,n_act_or
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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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psi_in_out(j,1,i) = psi_det(j,1,i)
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psi_in_out(j,2,i) = psi_det(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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@ -388,7 +401,7 @@ BEGIN_PROVIDER [ double precision, three_creation, (n_act_orb,n_act_orb,n_act_or
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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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three_creation(iorb,jorb,korb,ispin,jspin,kspin) = energy_cas_dyall(state_target) - energies(state_target)
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three_creat(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
|
||||
@ -398,7 +411,7 @@ BEGIN_PROVIDER [ double precision, three_creation, (n_act_orb,n_act_orb,n_act_or
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, three_anhilation, (n_act_orb,n_act_orb,n_act_orb,2,2,2)]
|
||||
BEGIN_PROVIDER [ double precision, three_anhil, (n_act_orb,n_act_orb,n_act_orb,2,2,2)]
|
||||
implicit none
|
||||
integer :: i,j
|
||||
integer :: ispin,jspin,kspin
|
||||
@ -435,8 +448,8 @@ BEGIN_PROVIDER [ double precision, three_anhilation, (n_act_orb,n_act_orb,n_act_
|
||||
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)
|
||||
psi_in_out(j,1,i) = psi_det(j,1,i)
|
||||
psi_in_out(j,2,i) = psi_det(j,2,i)
|
||||
enddo
|
||||
enddo
|
||||
call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, &
|
||||
@ -446,7 +459,7 @@ BEGIN_PROVIDER [ double precision, three_anhilation, (n_act_orb,n_act_orb,n_act_
|
||||
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)
|
||||
three_anhil(iorb,jorb,korb,ispin,jspin,kspin) = energy_cas_dyall(state_target) - energies(state_target)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
@ -1,88 +1,88 @@
|
||||
|
||||
BEGIN_PROVIDER [ double precision, one_creation_spin_averaged, (n_act_orb)]
|
||||
BEGIN_PROVIDER [ double precision, one_creat_spin_trace, (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)
|
||||
one_creat_spin_trace(i) = one_creat(i,1) + one_creat(i,2)
|
||||
one_creat_spin_trace(i) = 0.5d0 * one_creat_spin_trace(i)
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, one_anhilation_spin_averaged, (n_act_orb)]
|
||||
BEGIN_PROVIDER [ double precision, one_anhil_spin_trace, (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)
|
||||
one_anhil_spin_trace(i) = one_anhil(i,1) + one_anhil(i,2)
|
||||
one_anhil_spin_trace(i) = 0.5d0 * one_anhil_spin_trace(i)
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, two_creation_spin_averaged, (n_act_orb,n_act_orb)]
|
||||
BEGIN_PROVIDER [ double precision, two_creat_spin_trace, (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
|
||||
two_creat_spin_trace(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)
|
||||
two_creat_spin_trace(j,i) += two_creat(j,i,ispin,jspin)
|
||||
counting += 1.d0
|
||||
enddo
|
||||
enddo
|
||||
two_creation_spin_averaged(j,i) = two_creation_spin_averaged(j,i) / counting
|
||||
two_creat_spin_trace(j,i) = two_creat_spin_trace(j,i) / counting
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, two_anhilation_spin_averaged, (n_act_orb,n_act_orb)]
|
||||
BEGIN_PROVIDER [ double precision, two_anhil_spin_trace, (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
|
||||
two_anhil_spin_trace(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)
|
||||
two_anhil_spin_trace(j,i) += two_anhil(j,i,ispin,jspin)
|
||||
counting += 1.d0
|
||||
enddo
|
||||
enddo
|
||||
two_anhilation_spin_averaged(j,i) = two_anhilation_spin_averaged(j,i) / counting
|
||||
two_anhil_spin_trace(j,i) = two_anhil_spin_trace(j,i) / counting
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, one_anhilation_one_creation_spin_averaged, (n_act_orb,n_act_orb)]
|
||||
BEGIN_PROVIDER [ double precision, one_anhil_one_creat_spin_trace, (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
|
||||
one_anhil_one_creat_spin_trace(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)
|
||||
one_anhil_one_creat_spin_trace(j,i) += one_anhil_one_creat(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
|
||||
one_anhil_one_creat_spin_trace(j,i) = one_anhil_one_creat_spin_trace(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)]
|
||||
BEGIN_PROVIDER [ double precision, two_anhil_one_creat_spin_trace, (n_act_orb,n_act_orb,n_act_orb)]
|
||||
implicit none
|
||||
integer :: i,j,k
|
||||
integer :: ispin,jspin,kspin
|
||||
@ -91,16 +91,16 @@ BEGIN_PROVIDER [ double precision, two_anhilation_one_creation_spin_averaged, (n
|
||||
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
|
||||
two_anhil_one_creat_spin_trace(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)
|
||||
two_anhil_one_creat_spin_trace(k,j,i) += two_anhil_one_creat(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
|
||||
two_anhil_one_creat_spin_trace(k,j,i) = two_anhil_one_creat_spin_trace(k,j,i) / counting
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -108,7 +108,7 @@ BEGIN_PROVIDER [ double precision, two_anhilation_one_creation_spin_averaged, (n
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, two_creation_one_anhilation_spin_averaged, (n_act_orb,n_act_orb,n_act_orb)]
|
||||
BEGIN_PROVIDER [ double precision, two_creat_one_anhil_spin_trace, (n_act_orb,n_act_orb,n_act_orb)]
|
||||
implicit none
|
||||
integer :: i,j,k
|
||||
integer :: ispin,jspin,kspin
|
||||
@ -117,16 +117,16 @@ BEGIN_PROVIDER [ double precision, two_creation_one_anhilation_spin_averaged, (n
|
||||
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
|
||||
two_creat_one_anhil_spin_trace(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)
|
||||
two_creat_one_anhil_spin_trace(k,j,i) += two_creat_one_anhil(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
|
||||
two_creat_one_anhil_spin_trace(k,j,i) = two_creat_one_anhil_spin_trace(k,j,i) / counting
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -135,7 +135,7 @@ BEGIN_PROVIDER [ double precision, two_creation_one_anhilation_spin_averaged, (n
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, three_creation_spin_averaged, (n_act_orb,n_act_orb,n_act_orb)]
|
||||
BEGIN_PROVIDER [ double precision, three_creat_spin_trace, (n_act_orb,n_act_orb,n_act_orb)]
|
||||
implicit none
|
||||
integer :: i,j,k
|
||||
integer :: ispin,jspin,kspin
|
||||
@ -144,16 +144,16 @@ BEGIN_PROVIDER [ double precision, three_creation_spin_averaged, (n_act_orb,n_ac
|
||||
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
|
||||
three_creat_spin_trace(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)
|
||||
three_creat_spin_trace(k,j,i) += three_creat(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
|
||||
three_creat_spin_trace(k,j,i) = three_creat_spin_trace(k,j,i) / counting
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -162,7 +162,7 @@ BEGIN_PROVIDER [ double precision, three_creation_spin_averaged, (n_act_orb,n_ac
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, three_anhilation_spin_averaged, (n_act_orb,n_act_orb,n_act_orb)]
|
||||
BEGIN_PROVIDER [ double precision, three_anhil_spin_trace, (n_act_orb,n_act_orb,n_act_orb)]
|
||||
implicit none
|
||||
integer :: i,j,k
|
||||
integer :: ispin,jspin,kspin
|
||||
@ -171,16 +171,16 @@ BEGIN_PROVIDER [ double precision, three_anhilation_spin_averaged, (n_act_orb,n_
|
||||
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
|
||||
three_anhil_spin_trace(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)
|
||||
three_anhil_spin_trace(k,j,i) += three_anhil(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
|
||||
three_anhil_spin_trace(k,j,i) = three_anhil_spin_trace(k,j,i) / counting
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
@ -40,7 +40,7 @@
|
||||
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)
|
||||
fock_virt_from_core_inact(i_virt_orb) = accu
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
@ -49,11 +49,12 @@
|
||||
! inactive part of the fock operator with contributions only from the active
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,j
|
||||
integer :: i,j,k
|
||||
double precision :: accu_coulomb,accu_exchange(2)
|
||||
double precision :: na,nb,ntot
|
||||
double precision :: coulomb, exchange
|
||||
integer :: j_act_orb,i_inact_core_orb
|
||||
double precision :: get_mo_bielec_integral_schwartz
|
||||
integer :: j_act_orb,k_act_orb,i_inact_core_orb
|
||||
|
||||
do i = 1, n_core_inact_orb
|
||||
accu_coulomb = 0.d0
|
||||
@ -69,6 +70,17 @@
|
||||
accu_coulomb += ntot * coulomb
|
||||
accu_exchange(1) += na * exchange
|
||||
accu_exchange(2) += nb * exchange
|
||||
do k = j+1, n_act_orb
|
||||
k_act_orb = list_act(k)
|
||||
na = one_body_dm_mo_alpha(j_act_orb,k_act_orb)
|
||||
nb = one_body_dm_mo_beta(j_act_orb,k_act_orb)
|
||||
ntot = na + nb
|
||||
coulomb = get_mo_bielec_integral_schwartz(j_act_orb,i_inact_core_orb,k_act_orb,i_inact_core_orb,mo_integrals_map)
|
||||
exchange = get_mo_bielec_integral_schwartz(j_act_orb,k_act_orb,i_inact_core_orb,i_inact_core_orb,mo_integrals_map)
|
||||
accu_coulomb += 2.d0 * ntot * coulomb
|
||||
accu_exchange(1) += 2.d0 * na * exchange
|
||||
accu_exchange(2) += 2.d0 * nb * exchange
|
||||
enddo
|
||||
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)
|
||||
@ -80,11 +92,12 @@
|
||||
! virtual part of the fock operator with contributions only from the active
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,j
|
||||
integer :: i,j,k
|
||||
double precision :: accu_coulomb,accu_exchange(2)
|
||||
double precision :: na,nb,ntot
|
||||
double precision :: coulomb, exchange
|
||||
integer :: j_act_orb,i_virt_orb
|
||||
double precision :: get_mo_bielec_integral_schwartz
|
||||
integer :: j_act_orb,i_virt_orb,k_act_orb
|
||||
|
||||
do i = 1, n_virt_orb
|
||||
accu_coulomb = 0.d0
|
||||
@ -100,14 +113,26 @@
|
||||
accu_coulomb += ntot * coulomb
|
||||
accu_exchange(1) += na * exchange
|
||||
accu_exchange(2) += nb * exchange
|
||||
do k = j+1, n_act_orb
|
||||
k_act_orb = list_act(k)
|
||||
na = one_body_dm_mo_alpha(j_act_orb,k_act_orb)
|
||||
nb = one_body_dm_mo_beta(j_act_orb,k_act_orb)
|
||||
ntot = na + nb
|
||||
coulomb = get_mo_bielec_integral_schwartz(j_act_orb,i_virt_orb,k_act_orb,i_virt_orb,mo_integrals_map)
|
||||
exchange = get_mo_bielec_integral_schwartz(j_act_orb,k_act_orb,i_virt_orb,i_virt_orb,mo_integrals_map)
|
||||
accu_coulomb += 2.d0 * ntot * coulomb
|
||||
accu_exchange(1) += 2.d0 * na * exchange
|
||||
accu_exchange(2) += 2.d0 * nb * exchange
|
||||
enddo
|
||||
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)
|
||||
print*, fock_virt_from_act(i_virt_orb,1) , fock_virt_from_act(i_virt_orb,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_PROVIDER [double precision, fock_core_inactive_total_spin_trace, (mo_tot_num)]
|
||||
BEGIN_DOC
|
||||
! inactive part of the fock operator
|
||||
END_DOC
|
||||
@ -118,12 +143,12 @@
|
||||
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))
|
||||
fock_core_inactive_total_spin_trace(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_PROVIDER [double precision, fock_virt_total_spin_trace, (mo_tot_num)]
|
||||
BEGIN_DOC
|
||||
! inactive part of the fock operator
|
||||
END_DOC
|
||||
@ -132,9 +157,10 @@
|
||||
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) )
|
||||
fock_virt_total(i_virt_orb,1) = fock_virt_from_core_inact(i_virt_orb) + fock_virt_from_act(i_virt_orb,1)+ mo_mono_elec_integral(i_virt_orb,i_virt_orb)
|
||||
fock_virt_total(i_virt_orb,2) = fock_virt_from_core_inact(i_virt_orb) + fock_virt_from_act(i_virt_orb,2)+ mo_mono_elec_integral(i_virt_orb,i_virt_orb)
|
||||
fock_virt_total_spin_trace(i_virt_orb) = 0.5d0 * ( fock_virt_total(i_virt_orb,1) + fock_virt_total(i_virt_orb,2) )
|
||||
print*, fock_virt_total_spin_trace(i_virt_orb)
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
@ -142,24 +168,29 @@
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, fock_operator_active_from_core_inact, (n_act_orb,n_act_orb)]
|
||||
BEGIN_PROVIDER [double precision, fock_operator_active_from_core_inact, (mo_tot_num,mo_tot_num)]
|
||||
BEGIN_DOC
|
||||
! active part of the fock operator with contributions only from the inactive
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,j,k
|
||||
integer :: i,j,k,k_inact_core_orb
|
||||
integer :: iorb,jorb
|
||||
double precision :: accu
|
||||
double precision :: get_mo_bielec_integral,coulomb, exchange
|
||||
PROVIDE mo_bielec_integrals_in_map
|
||||
fock_operator_active_from_core_inact = 0.d0
|
||||
do i = 1, n_act_orb
|
||||
iorb = list_act(i)
|
||||
do j = 1, n_act_orb
|
||||
jorb = list_act(j)
|
||||
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)
|
||||
k_inact_core_orb = list_core_inact(k)
|
||||
coulomb = get_mo_bielec_integral(k_inact_core_orb,iorb,k_inact_core_orb,jorb,mo_integrals_map)
|
||||
exchange = get_mo_bielec_integral(k_inact_core_orb,jorb,iorb,k_inact_core_orb,mo_integrals_map)
|
||||
accu += 2.d0 * coulomb - exchange
|
||||
enddo
|
||||
fock_operator_active_from_core_inact(i,j) = accu
|
||||
fock_operator_active_from_core_inact(iorb,jorb) = accu
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
@ -7,6 +7,7 @@ BEGIN_PROVIDER [integer(bit_kind), psi_active, (N_int,2,psi_det_size)]
|
||||
implicit none
|
||||
use bitmasks
|
||||
integer :: i,j,k,l
|
||||
provide cas_bitmask
|
||||
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))
|
||||
@ -138,8 +139,8 @@ subroutine give_particles_in_virt_space(det_1,n_particles_spin,n_particles,parti
|
||||
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)))
|
||||
particles(i,1) = iand(virt_bitmask(i,1),det_tmp_1(i,1))
|
||||
particles(i,2) = iand(virt_bitmask(i,2),det_tmp_1(i,2))
|
||||
enddo
|
||||
|
||||
particles_list = 0
|
||||
@ -169,12 +170,12 @@ subroutine get_delta_e_dyall(det_1,det_2,delta_e_final)
|
||||
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)
|
||||
delta_e_inactive += fock_core_inactive_total_spin_trace(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)
|
||||
delta_e_inactive += fock_core_inactive_total_spin_trace(i_hole_inact)
|
||||
enddo
|
||||
|
||||
double precision :: delta_e_virt
|
||||
@ -187,7 +188,12 @@ subroutine get_delta_e_dyall(det_1,det_2,delta_e_final)
|
||||
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)
|
||||
delta_e_virt += fock_virt_total_spin_trace(i_part_virt)
|
||||
enddo
|
||||
|
||||
do i = 1, n_particles_spin(2)
|
||||
i_part_virt = particles_list(i,2)
|
||||
delta_e_virt += fock_virt_total_spin_trace(i_part_virt)
|
||||
enddo
|
||||
|
||||
|
||||
@ -201,31 +207,49 @@ subroutine get_delta_e_dyall(det_1,det_2,delta_e_final)
|
||||
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
|
||||
integer :: icount,icountbis
|
||||
integer :: hole_list_practical(2,elec_num_tab(1)), particle_list_practical(2,elec_num_tab(1))
|
||||
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) then
|
||||
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) then
|
||||
if(icount .ne. n_particles_act) then
|
||||
print*, icount, n_particles_act
|
||||
print * , 'pb in particles_active_list_spin_traced !!'
|
||||
stop
|
||||
endif
|
||||
@ -235,45 +259,148 @@ subroutine get_delta_e_dyall(det_1,det_2,delta_e_final)
|
||||
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)
|
||||
integer :: ispin,jspin,kspin
|
||||
if (n_holes_act == 0 .and. n_particles_act == 1) then
|
||||
! i_particle_act = particles_active_list_spin_traced(1)
|
||||
! delta_e_act += one_creat_spin_trace(i_particle_act )
|
||||
ispin = particle_list_practical(1,1)
|
||||
i_particle_act = particle_list_practical(2,1)
|
||||
delta_e_act += one_creat(i_particle_act,ispin)
|
||||
|
||||
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 == 0) then
|
||||
! i_hole_act = holes_active_list_spin_traced(1)
|
||||
! delta_e_act += one_anhil_spin_trace(i_hole_act )
|
||||
ispin = hole_list_practical(1,1)
|
||||
i_hole_act = hole_list_practical(2,1)
|
||||
delta_e_act += one_anhil(i_hole_act , ispin)
|
||||
|
||||
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)
|
||||
! i_hole_act = holes_active_list_spin_traced(1)
|
||||
! i_particle_act = particles_active_list_spin_traced(1)
|
||||
! delta_e_act += one_anhil_one_creat_spin_trace(i_hole_act,i_particle_act)
|
||||
! 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)
|
||||
delta_e_act += one_anhil_one_creat(i_particle_act,i_hole_act,jspin,ispin)
|
||||
|
||||
else if (n_holes_act == 2 .and. n_particles_act == 0) then
|
||||
! i_hole_act = holes_active_list_spin_traced(1)
|
||||
! j_hole_act = holes_active_list_spin_traced(1)
|
||||
! delta_e_act += two_anhil_spin_trace(i_hole_act,j_hole_act)
|
||||
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)
|
||||
delta_e_act += two_anhil(i_hole_act,j_hole_act,ispin,jspin)
|
||||
|
||||
else if (n_holes_act == 0 .and. n_particles_act == 2) then
|
||||
! i_particle_act = particles_active_list_spin_traced(1)
|
||||
! j_particle_act = particles_active_list_spin_traced(2)
|
||||
! delta_e_act += two_creat_spin_trace(i_particle_act,j_particle_act)
|
||||
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)
|
||||
delta_e_act += two_creat(i_particle_act,j_particle_act,ispin,jspin)
|
||||
|
||||
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)
|
||||
! 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)
|
||||
! print*, 'i_hole_act,j_hole_act,i_particle_act'
|
||||
! print*, i_hole_act,j_hole_act,i_particle_act
|
||||
! print*, two_anhil_one_creat_spin_trace(i_hole_act,j_hole_act,i_particle_act)
|
||||
! delta_e_act += two_anhil_one_creat_spin_trace(i_hole_act,j_hole_act,i_particle_act)
|
||||
|
||||
! 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)
|
||||
delta_e_act += two_anhil_one_creat(i_particle_act,i_hole_act,j_hole_act,kspin,ispin,jspin)
|
||||
|
||||
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)
|
||||
! 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_creat_one_anhil_spin_trace(i_hole_act,i_particle_act,j_particle_act)
|
||||
|
||||
! 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)
|
||||
! second particle
|
||||
kspin = particle_list_practical(1,2)
|
||||
j_particle_act = particle_list_practical(2,2)
|
||||
|
||||
delta_e_act += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,jspin,kspin,ispin)
|
||||
|
||||
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)
|
||||
! 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_anhil_spin_trace(i_hole_act,j_hole_act,k_hole_act)
|
||||
|
||||
! 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)
|
||||
delta_e_act += three_anhil(i_hole_act,j_hole_act,k_hole_act,ispin,jspin,kspin)
|
||||
|
||||
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)
|
||||
! 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_creat_spin_trace(i_particle_act,j_particle_act,k_particle_act)
|
||||
! 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)
|
||||
|
||||
delta_e_act += three_creat(i_particle_act,j_particle_act,k_particle_act,ispin,jspin,kspin)
|
||||
|
||||
endif
|
||||
|
||||
delta_e_final = delta_e_act + delta_e_virt + delta_e_inactive
|
||||
!print*, 'one_anhil_spin_trace'
|
||||
!print*, one_anhil_spin_trace(1), one_anhil_spin_trace(2)
|
||||
|
||||
|
||||
delta_e_final = delta_e_act + delta_e_inactive - delta_e_virt
|
||||
if(delta_e_final .le. -100d0.or.delta_e_final > 0.d0)then
|
||||
call debug_det(det_1,N_int)
|
||||
call debug_det(det_2,N_int)
|
||||
print*, 'n_holes_act,n_particles_act'
|
||||
print*, n_holes_act,n_particles_act
|
||||
print*, 'delta_e_act,delta_e_inactive,delta_e_vir'
|
||||
print*, delta_e_act,delta_e_inactive,delta_e_virt
|
||||
stop
|
||||
|
||||
endif
|
||||
|
||||
|
||||
|
||||
!if(delta_e_final > 0.d0)then
|
||||
!print*, delta_e_final
|
||||
!stop
|
||||
!endif
|
||||
|
||||
end
|
||||
|
||||
@ -1 +1 @@
|
||||
Properties Hartree_Fock
|
||||
Determinants Properties Hartree_Fock MRPT_Utils
|
||||
|
||||
@ -45,6 +45,36 @@ subroutine pt2_epstein_nesbet ($arguments)
|
||||
|
||||
end
|
||||
|
||||
|
||||
subroutine pt2_decontracted ($arguments)
|
||||
use bitmasks
|
||||
implicit none
|
||||
$declarations
|
||||
|
||||
BEGIN_DOC
|
||||
END_DOC
|
||||
|
||||
integer :: i,j
|
||||
double precision :: diag_H_mat_elem_fock, h
|
||||
double precision :: i_H_psi_array(N_st)
|
||||
double precision :: coef_pert
|
||||
PROVIDE selection_criterion
|
||||
|
||||
ASSERT (Nint == N_int)
|
||||
ASSERT (Nint > 0)
|
||||
!call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
|
||||
call i_H_psi_pert_new_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array,coef_pert)
|
||||
|
||||
|
||||
c_pert(1) = coef_pert
|
||||
e_2_pert(1) = coef_pert * i_H_psi_array(1)
|
||||
! print*,coef_pert,i_H_psi_array(1)
|
||||
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
subroutine pt2_epstein_nesbet_2x2 ($arguments)
|
||||
use bitmasks
|
||||
implicit none
|
||||
@ -68,8 +98,8 @@ subroutine pt2_epstein_nesbet_2x2 ($arguments)
|
||||
ASSERT (Nint > 0)
|
||||
PROVIDE CI_electronic_energy
|
||||
|
||||
!call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
|
||||
call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
|
||||
call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
|
||||
!call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
|
||||
|
||||
h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
|
||||
do i =1,N_st
|
||||
@ -86,12 +116,29 @@ subroutine pt2_epstein_nesbet_2x2 ($arguments)
|
||||
c_pert(i) = 0.d0
|
||||
endif
|
||||
H_pert_diag(i) = h*c_pert(i)*c_pert(i)
|
||||
! print*, 'N_det,N_det_selectors = ',N_det,N_det_selectors
|
||||
! print*, 'threshold_selectors',threshold_selectors
|
||||
! print*, delta_e,i_H_psi_array(1)
|
||||
! double precision :: hij,accu
|
||||
! accu = 0.d0
|
||||
! do j = 1, N_det
|
||||
! call i_H_j(det_pert,psi_selectors(1,1,j),N_int,hij)
|
||||
! print*, 'psi_selectors_coef(j,1 = ',psi_selectors_coef(j,1),psi_coef(j,1)
|
||||
! call debug_det(psi_det(1,1,i),N_int)
|
||||
! call debug_det(psi_selectors(1,1,i),N_int)
|
||||
! accu += psi_selectors_coef(j,1) * hij
|
||||
! enddo
|
||||
! print*, 'accu,ihpsi0',accu,i_H_psi_array(1)
|
||||
! stop
|
||||
else
|
||||
e_2_pert(i) = 0.d0
|
||||
c_pert(i) = 0.d0
|
||||
H_pert_diag(i) = 0.d0
|
||||
endif
|
||||
enddo
|
||||
! if( e_2_pert(1) .ne. 0.d0)then
|
||||
! print*,' e_2_pert(1) ', e_2_pert(1)
|
||||
! endif
|
||||
|
||||
end
|
||||
|
||||
|
||||
@ -56,7 +56,7 @@ END_PROVIDER
|
||||
i_H_HF_per_selectors(i) = hij
|
||||
E_corr_per_selectors(i) = psi_selectors_coef(i,1) * hij
|
||||
E_corr_double_only += E_corr_per_selectors(i)
|
||||
E_corr_second_order += hij * hij /(ref_bitmask_energy - diag_H_mat_elem(psi_selectors(1,1,i),N_int))
|
||||
! E_corr_second_order += hij * hij /(ref_bitmask_energy - diag_H_mat_elem(psi_selectors(1,1,i),N_int))
|
||||
elseif(exc_degree_per_selectors(i) == 0)then
|
||||
coef_hf_selector = psi_selectors_coef(i,1)
|
||||
E_corr_per_selectors(i) = -1000.d0
|
||||
|
||||
@ -18,8 +18,10 @@ BEGIN_PROVIDER [ integer, N_det_selectors]
|
||||
N_det_selectors = N_det
|
||||
do i=1,N_det
|
||||
norm = norm + psi_average_norm_contrib_sorted(i)
|
||||
|
||||
if (norm > threshold_selectors) then
|
||||
N_det_selectors = i-1
|
||||
! N_det_selectors = i-1
|
||||
N_det_selectors = i
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
|
||||
@ -1076,6 +1076,7 @@ subroutine i_H_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,
|
||||
|
||||
end
|
||||
|
||||
|
||||
subroutine i_H_psi_sec_ord(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx_interaction,interactions)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
@ -2,14 +2,14 @@ program test_3d
|
||||
implicit none
|
||||
integer :: i,npt
|
||||
double precision :: dx,domain,x_min,x,step_function_becke
|
||||
domain = 5.d0
|
||||
npt = 100
|
||||
dx = domain/dble(npt)
|
||||
x_min = -0.5d0 * domain
|
||||
x = x_min
|
||||
do i = 1, npt
|
||||
write(33,*)x,step_function_becke(x)
|
||||
x += dx
|
||||
enddo
|
||||
!domain = 5.d0
|
||||
!npt = 100
|
||||
!dx = domain/dble(npt)
|
||||
!x_min = -0.5d0 * domain
|
||||
!x = x_min
|
||||
!do i = 1, npt
|
||||
! write(33,*)x,step_function_becke(x)
|
||||
! x += dx
|
||||
!enddo
|
||||
|
||||
end
|
||||
|
||||
Loading…
Reference in New Issue
Block a user