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quantum_package/plugins/MRPT_Utils/excitations_cas.irp.f
Anthony Scemama ca973a1e92 Revert "Bugs to fix (#50)" (#51)
This reverts commit 94f01c0892.
2017-04-20 08:45:56 +02:00

709 lines
22 KiB
Fortran

subroutine apply_exc_to_psi(orb,hole_particle,spin_exc, &
norm_out,psi_in_out,psi_in_out_coef, ndet,dim_psi_in,dim_psi_coef,N_states_in)
use bitmasks
implicit none
integer, intent(in) :: orb, hole_particle,spin_exc,N_states_in,ndet,dim_psi_in,dim_psi_coef
double precision, intent(out) :: norm_out(N_states_in)
integer(bit_kind), intent(inout) :: psi_in_out(N_int,2,dim_psi_in)
double precision, intent(inout) :: psi_in_out_coef(dim_psi_coef,N_states_in)
BEGIN_DOC
! apply a contracted excitation to psi_in_out whose coefficients
! are psi_in_out_coef
! hole_particle = 1 ===> creation of an electron in psi_in_out
! = -1 ===> annhilation of an electron in psi_in_out
! orb ===> is the index of orbital where you want wether to create or
! annhilate an electron
! spin_exc ===> is the spin of the electron (1 == alpha) (2 == beta)
! the wave function gets out normalized to unity
!
! norm_out is the sum of the squared of the coefficients
! on which the excitation has been possible
END_DOC
integer :: elec_num_tab_local(2)
integer :: i,j,accu_elec,k
integer(bit_kind) :: det_tmp(N_int), det_tmp_bis(N_int)
double precision :: phase
double precision :: norm_factor
elec_num_tab_local = 0
do i = 1, ndet
if( psi_in_out_coef (i,1) .ne. 0.d0)then
do j = 1, N_int
elec_num_tab_local(1) += popcnt(psi_in_out(j,1,i))
elec_num_tab_local(2) += popcnt(psi_in_out(j,2,i))
enddo
exit
endif
enddo
if(hole_particle == 1)then
do i = 1, ndet
call set_bit_to_integer(orb,psi_in_out(1,spin_exc,i),N_int)
accu_elec = 0
do j = 1, N_int
accu_elec += popcnt(psi_in_out(j,spin_exc,i))
enddo
if(accu_elec .ne. elec_num_tab_local(spin_exc)+1)then
do j = 1, N_int
psi_in_out(j,1,i) = 0_bit_kind
psi_in_out(j,2,i) = 0_bit_kind
enddo
do j = 1, N_states_in
psi_in_out_coef(i,j) = 0.d0
enddo
endif
phase = 1.d0
do k = 1, orb
do j = 1, N_int
det_tmp(j) = 0_bit_kind
enddo
call set_bit_to_integer(k,det_tmp,N_int)
accu_elec = 0
do j = 1, N_int
det_tmp_bis(j) = iand(det_tmp(j),(psi_in_out(j,spin_exc,i)))
accu_elec += popcnt(det_tmp_bis(j))
enddo
if(accu_elec == 1)then
phase = -phase
endif
enddo
do j = 1, N_states_in
psi_in_out_coef(i,j) = psi_in_out_coef(i,j) * phase
enddo
enddo
else if (hole_particle == -1)then
do i = 1, ndet
call clear_bit_to_integer(orb,psi_in_out(1,spin_exc,i),N_int)
accu_elec = 0
do j = 1, N_int
accu_elec += popcnt(psi_in_out(j,spin_exc,i))
enddo
if(accu_elec .ne. elec_num_tab_local(spin_exc)-1)then
do j = 1, N_int
psi_in_out(j,1,i) = 0_bit_kind
psi_in_out(j,2,i) = 0_bit_kind
enddo
do j = 1, N_states_in
psi_in_out_coef(i,j) = 0.d0
enddo
endif
phase = 1.d0
do k = 1, orb-1
do j = 1, N_int
det_tmp(j) = 0_bit_kind
enddo
call set_bit_to_integer(k,det_tmp,N_int)
accu_elec = 0
do j = 1, N_int
det_tmp_bis(j) = iand(det_tmp(j),(psi_in_out(j,spin_exc,i)))
accu_elec += popcnt(det_tmp_bis(j))
enddo
if(accu_elec == 1)then
phase = -phase
endif
enddo
do j = 1, N_states_in
psi_in_out_coef(i,j) = psi_in_out_coef(i,j) * phase
enddo
enddo
endif
norm_out = 0.d0
do j = 1, N_states_in
do i = 1, ndet
norm_out(j) += psi_in_out_coef(i,j) * psi_in_out_coef(i,j)
enddo
if(norm_out(j).le.1.d-10)then
norm_factor = 0.d0
else
norm_factor = 1.d0/(dsqrt(norm_out(j)))
endif
do i = 1, ndet
psi_in_out_coef(i,j) = psi_in_out_coef(i,j) * norm_factor
enddo
enddo
end
double precision function diag_H_mat_elem_no_elec_check(det_in,Nint)
implicit none
BEGIN_DOC
! Computes <i|H|i>
END_DOC
integer,intent(in) :: Nint
integer(bit_kind),intent(in) :: det_in(Nint,2)
integer :: i, j, iorb, jorb
integer :: occ(Nint*bit_kind_size,2)
integer :: elec_num_tab_local(2)
double precision :: core_act
double precision :: alpha_alpha
double precision :: alpha_beta
double precision :: beta_beta
double precision :: mono_elec
core_act = 0.d0
alpha_alpha = 0.d0
alpha_beta = 0.d0
beta_beta = 0.d0
mono_elec = 0.d0
diag_H_mat_elem_no_elec_check = 0.d0
call bitstring_to_list(det_in(1,1), occ(1,1), elec_num_tab_local(1), N_int)
call bitstring_to_list(det_in(1,2), occ(1,2), elec_num_tab_local(2), N_int)
! alpha - alpha
! print*, 'elec_num_tab_local(1)',elec_num_tab_local(1)
! print*, 'elec_num_tab_local(2)',elec_num_tab_local(2)
do i = 1, elec_num_tab_local(1)
iorb = occ(i,1)
diag_H_mat_elem_no_elec_check += mo_mono_elec_integral(iorb,iorb)
mono_elec += mo_mono_elec_integral(iorb,iorb)
do j = i+1, elec_num_tab_local(1)
jorb = occ(j,1)
diag_H_mat_elem_no_elec_check += mo_bielec_integral_jj_anti(jorb,iorb)
alpha_alpha += mo_bielec_integral_jj_anti(jorb,iorb)
enddo
enddo
! beta - beta
do i = 1, elec_num_tab_local(2)
iorb = occ(i,2)
diag_H_mat_elem_no_elec_check += mo_mono_elec_integral(iorb,iorb)
mono_elec += mo_mono_elec_integral(iorb,iorb)
do j = i+1, elec_num_tab_local(2)
jorb = occ(j,2)
diag_H_mat_elem_no_elec_check += mo_bielec_integral_jj_anti(jorb,iorb)
beta_beta += mo_bielec_integral_jj_anti(jorb,iorb)
enddo
enddo
! alpha - beta
do i = 1, elec_num_tab_local(2)
iorb = occ(i,2)
do j = 1, elec_num_tab_local(1)
jorb = occ(j,1)
diag_H_mat_elem_no_elec_check += mo_bielec_integral_jj(jorb,iorb)
alpha_beta += mo_bielec_integral_jj(jorb,iorb)
enddo
enddo
! alpha - core-act
do i = 1, elec_num_tab_local(1)
iorb = occ(i,1)
do j = 1, n_core_inact_orb
jorb = list_core_inact(j)
diag_H_mat_elem_no_elec_check += 2.d0 * mo_bielec_integral_jj(jorb,iorb) - mo_bielec_integral_jj_exchange(jorb,iorb)
core_act += 2.d0 * mo_bielec_integral_jj(jorb,iorb) - mo_bielec_integral_jj_exchange(jorb,iorb)
enddo
enddo
! beta - core-act
do i = 1, elec_num_tab_local(2)
iorb = occ(i,2)
do j = 1, n_core_inact_orb
jorb = list_core_inact(j)
diag_H_mat_elem_no_elec_check += 2.d0 * mo_bielec_integral_jj(jorb,iorb) - mo_bielec_integral_jj_exchange(jorb,iorb)
core_act += 2.d0 * mo_bielec_integral_jj(jorb,iorb) - mo_bielec_integral_jj_exchange(jorb,iorb)
enddo
enddo
! print*,'core_act = ',core_act
! print*,'alpha_alpha = ',alpha_alpha
! print*,'alpha_beta = ',alpha_beta
! print*,'beta_beta = ',beta_beta
! print*,'mono_elec = ',mono_elec
! do i = 1, n_core_inact_orb
! iorb = list_core_inact(i)
! diag_H_mat_elem_no_elec_check += 2.d0 * fock_core_inactive_total_spin_trace(iorb,1)
! enddo
!!!!!!!!!!!!
return
!!!!!!!!!!!!
! alpha - alpha
do i = 1, n_core_inact_orb
iorb = list_core_inact(i)
diag_H_mat_elem_no_elec_check += 1.d0 * mo_mono_elec_integral(iorb,iorb)
do j = i+1, n_core_inact_orb
jorb = list_core_inact(j)
diag_H_mat_elem_no_elec_check += 1.d0 * mo_bielec_integral_jj(jorb,iorb) - 1.d0 * mo_bielec_integral_jj_exchange(jorb,iorb)
enddo
enddo
do i = 1, n_core_inact_orb
iorb = list_core_inact(i)
diag_H_mat_elem_no_elec_check += 1.d0 * mo_mono_elec_integral(iorb,iorb)
do j = i+1, n_core_inact_orb
jorb = list_core_inact(j)
diag_H_mat_elem_no_elec_check += 1.d0 * mo_bielec_integral_jj(jorb,iorb) - 1.d0 * mo_bielec_integral_jj_exchange(jorb,iorb)
enddo
enddo
do i = 1, n_core_inact_orb
iorb = list_core_inact(i)
do j = 1, n_core_inact_orb
jorb = list_core_inact(j)
diag_H_mat_elem_no_elec_check += 1.d0 * mo_bielec_integral_jj(jorb,iorb)
enddo
enddo
end
subroutine i_H_j_dyall(key_i,key_j,Nint,hij)
use bitmasks
implicit none
BEGIN_DOC
! Returns <i|H|j> where i and j are determinants
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
double precision, intent(out) :: hij
integer :: exc(0:2,2,2)
integer :: degree
double precision :: get_mo_bielec_integral
integer :: m,n,p,q
integer :: i,j,k
integer :: occ(Nint*bit_kind_size,2)
double precision :: diag_H_mat_elem_no_elec_check, phase,phase_2
integer :: n_occ_ab(2)
logical :: has_mipi(Nint*bit_kind_size)
double precision :: mipi(Nint*bit_kind_size), miip(Nint*bit_kind_size)
PROVIDE mo_bielec_integrals_in_map mo_integrals_map
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
hij = 0.d0
!DIR$ FORCEINLINE
call get_excitation_degree(key_i,key_j,degree,Nint)
select case (degree)
case (2)
call get_double_excitation(key_i,key_j,exc,phase,Nint)
if (exc(0,1,1) == 1) then
! Mono alpha, mono beta
hij = phase*get_mo_bielec_integral( &
exc(1,1,1), &
exc(1,1,2), &
exc(1,2,1), &
exc(1,2,2) ,mo_integrals_map)
else if (exc(0,1,1) == 2) then
! Double alpha
hij = phase*(get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(1,2,1), &
exc(2,2,1) ,mo_integrals_map) - &
get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(2,2,1), &
exc(1,2,1) ,mo_integrals_map) )
else if (exc(0,1,2) == 2) then
! Double beta
hij = phase*(get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(1,2,2), &
exc(2,2,2) ,mo_integrals_map) - &
get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(2,2,2), &
exc(1,2,2) ,mo_integrals_map) )
endif
case (1)
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
has_mipi = .False.
if (exc(0,1,1) == 1) then
! Mono alpha
m = exc(1,1,1)
p = exc(1,2,1)
do k = 1, n_occ_ab(1)
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, n_occ_ab(2)
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, n_occ_ab(1)
hij = hij + mipi(occ(k,1)) - miip(occ(k,1))
enddo
do k = 1, n_occ_ab(2)
hij = hij + mipi(occ(k,2))
enddo
else
! Mono beta
m = exc(1,1,2)
p = exc(1,2,2)
do k = 1, n_occ_ab(2)
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, n_occ_ab(1)
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, n_occ_ab(1)
hij = hij + mipi(occ(k,1))
enddo
do k = 1, n_occ_ab(2)
hij = hij + mipi(occ(k,2)) - miip(occ(k,2))
enddo
endif
hij = phase*(hij + mo_mono_elec_integral(m,p) + fock_operator_active_from_core_inact(m,p) )
case (0)
hij = diag_H_mat_elem_no_elec_check(key_i,Nint)
end select
end
subroutine u0_H_dyall_u0(energies,psi_in,psi_in_coef,ndet,dim_psi_in,dim_psi_coef,N_states_in,state_target)
use bitmasks
implicit none
integer, intent(in) :: N_states_in,ndet,dim_psi_in,dim_psi_coef,state_target
integer(bit_kind), intent(in) :: psi_in(N_int,2,dim_psi_in)
double precision, intent(in) :: psi_in_coef(dim_psi_coef,N_states_in)
double precision, intent(out) :: energies(N_states_in)
integer :: i,j
double precision :: hij,accu
energies = 0.d0
accu = 0.d0
double precision, allocatable :: psi_coef_tmp(:)
allocate(psi_coef_tmp(ndet))
do i = 1, ndet
psi_coef_tmp(i) = psi_in_coef(i,state_target)
enddo
double precision :: hij_bis
do i = 1, ndet
if(psi_coef_tmp(i)==0.d0)cycle
do j = 1, ndet
if(psi_coef_tmp(j)==0.d0)cycle
call i_H_j_dyall(psi_in(1,1,i),psi_in(1,1,j),N_int,hij)
accu += psi_coef_tmp(i) * psi_coef_tmp(j) * hij
enddo
enddo
energies(state_target) = accu
deallocate(psi_coef_tmp)
end
double precision function coulomb_value_no_check(det_in,Nint)
implicit none
BEGIN_DOC
! Computes <i|H|i>
END_DOC
integer,intent(in) :: Nint
integer(bit_kind),intent(in) :: det_in(Nint,2)
integer :: i, j, iorb, jorb
integer :: occ(Nint*bit_kind_size,2)
integer :: elec_num_tab_local(2)
double precision :: core_act
double precision :: alpha_alpha
double precision :: alpha_beta
double precision :: beta_beta
double precision :: mono_elec
core_act = 0.d0
alpha_alpha = 0.d0
alpha_beta = 0.d0
beta_beta = 0.d0
mono_elec = 0.d0
coulomb_value_no_check = 0.d0
call bitstring_to_list(det_in(1,1), occ(1,1), elec_num_tab_local(1), N_int)
call bitstring_to_list(det_in(1,2), occ(1,2), elec_num_tab_local(2), N_int)
! alpha - alpha
do i = 1, elec_num_tab_local(1)
iorb = occ(i,1)
do j = i+1, elec_num_tab_local(1)
jorb = occ(j,1)
coulomb_value_no_check += mo_bielec_integral_jj_anti(jorb,iorb)
alpha_alpha += mo_bielec_integral_jj_anti(jorb,iorb)
enddo
enddo
! beta - beta
do i = 1, elec_num_tab_local(2)
iorb = occ(i,2)
do j = i+1, elec_num_tab_local(2)
jorb = occ(j,2)
coulomb_value_no_check += mo_bielec_integral_jj_anti(jorb,iorb)
beta_beta += mo_bielec_integral_jj_anti(jorb,iorb)
enddo
enddo
! alpha - beta
do i = 1, elec_num_tab_local(2)
iorb = occ(i,2)
do j = 1, elec_num_tab_local(1)
jorb = occ(j,1)
coulomb_value_no_check += mo_bielec_integral_jj(jorb,iorb)
alpha_beta += mo_bielec_integral_jj(jorb,iorb)
enddo
enddo
end
subroutine i_H_j_dyall_no_exchange(key_i,key_j,Nint,hij)
use bitmasks
implicit none
BEGIN_DOC
! Returns <i|H|j> where i and j are determinants
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
double precision, intent(out) :: hij
integer :: exc(0:2,2,2)
integer :: degree
double precision :: get_mo_bielec_integral
integer :: m,n,p,q
integer :: i,j,k
integer :: occ(Nint*bit_kind_size,2)
double precision :: diag_H_mat_elem_no_elec_check_no_exchange, phase,phase_2
integer :: n_occ_ab(2)
logical :: has_mipi(Nint*bit_kind_size)
double precision :: mipi(Nint*bit_kind_size)
PROVIDE mo_bielec_integrals_in_map mo_integrals_map
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
hij = 0.d0
!DIR$ FORCEINLINE
call get_excitation_degree(key_i,key_j,degree,Nint)
select case (degree)
case (2)
call get_double_excitation(key_i,key_j,exc,phase,Nint)
if (exc(0,1,1) == 1) then
! Mono alpha, mono beta
if(exc(1,1,1) == exc(1,2,2) .and. exc(1,2,1) == exc(1,1,2))then
hij = 0.d0
else
hij = phase*get_mo_bielec_integral( &
exc(1,1,1), &
exc(1,1,2), &
exc(1,2,1), &
exc(1,2,2) ,mo_integrals_map)
endif
else if (exc(0,1,1) == 2) then
! Double alpha
hij = phase*get_mo_bielec_integral( &
exc(1,1,1), &
exc(2,1,1), &
exc(1,2,1), &
exc(2,2,1) ,mo_integrals_map)
else if (exc(0,1,2) == 2) then
! Double beta
hij = phase*get_mo_bielec_integral( &
exc(1,1,2), &
exc(2,1,2), &
exc(1,2,2), &
exc(2,2,2) ,mo_integrals_map)
endif
case (1)
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
has_mipi = .False.
if (exc(0,1,1) == 1) then
! Mono alpha
m = exc(1,1,1)
p = exc(1,2,1)
do k = 1, n_occ_ab(1)
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, n_occ_ab(2)
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, n_occ_ab(1)
hij = hij + mipi(occ(k,1))
enddo
do k = 1, n_occ_ab(2)
hij = hij + mipi(occ(k,2))
enddo
else
! Mono beta
m = exc(1,1,2)
p = exc(1,2,2)
do k = 1, n_occ_ab(2)
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, n_occ_ab(1)
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, n_occ_ab(1)
hij = hij + mipi(occ(k,1))
enddo
do k = 1, n_occ_ab(2)
hij = hij + mipi(occ(k,2))
enddo
endif
hij = phase*(hij + mo_mono_elec_integral(m,p) + fock_operator_active_from_core_inact(m,p) )
case (0)
hij = diag_H_mat_elem_no_elec_check_no_exchange(key_i,Nint)
end select
end
double precision function diag_H_mat_elem_no_elec_check_no_exchange(det_in,Nint)
implicit none
BEGIN_DOC
! Computes <i|H|i>
END_DOC
integer,intent(in) :: Nint
integer(bit_kind),intent(in) :: det_in(Nint,2)
integer :: i, j, iorb, jorb
integer :: occ(Nint*bit_kind_size,2)
integer :: elec_num_tab_local(2)
double precision :: core_act_exchange(2)
core_act_exchange = 0.d0
diag_H_mat_elem_no_elec_check_no_exchange = 0.d0
call bitstring_to_list(det_in(1,1), occ(1,1), elec_num_tab_local(1), N_int)
call bitstring_to_list(det_in(1,2), occ(1,2), elec_num_tab_local(2), N_int)
! alpha - alpha
do i = 1, elec_num_tab_local(1)
iorb = occ(i,1)
diag_H_mat_elem_no_elec_check_no_exchange += mo_mono_elec_integral(iorb,iorb)
do j = i+1, elec_num_tab_local(1)
jorb = occ(j,1)
diag_H_mat_elem_no_elec_check_no_exchange += mo_bielec_integral_jj(jorb,iorb)
enddo
enddo
! beta - beta
do i = 1, elec_num_tab_local(2)
iorb = occ(i,2)
diag_H_mat_elem_no_elec_check_no_exchange += mo_mono_elec_integral(iorb,iorb)
do j = i+1, elec_num_tab_local(2)
jorb = occ(j,2)
diag_H_mat_elem_no_elec_check_no_exchange += mo_bielec_integral_jj(jorb,iorb)
enddo
enddo
! alpha - beta
do i = 1, elec_num_tab_local(2)
iorb = occ(i,2)
do j = 1, elec_num_tab_local(1)
jorb = occ(j,1)
diag_H_mat_elem_no_elec_check_no_exchange += mo_bielec_integral_jj(jorb,iorb)
enddo
enddo
! alpha - core-act
do i = 1, elec_num_tab_local(1)
iorb = occ(i,1)
do j = 1, n_core_inact_orb
jorb = list_core_inact(j)
diag_H_mat_elem_no_elec_check_no_exchange += 2.d0 * mo_bielec_integral_jj(jorb,iorb)
core_act_exchange(1) += - mo_bielec_integral_jj_exchange(jorb,iorb)
enddo
enddo
! beta - core-act
do i = 1, elec_num_tab_local(2)
iorb = occ(i,2)
do j = 1, n_core_inact_orb
jorb = list_core_inact(j)
diag_H_mat_elem_no_elec_check_no_exchange += 2.d0 * mo_bielec_integral_jj(jorb,iorb)
core_act_exchange(2) += - mo_bielec_integral_jj_exchange(jorb,iorb)
enddo
enddo
end
subroutine u0_H_dyall_u0_no_exchange(energies,psi_in,psi_in_coef,ndet,dim_psi_in,dim_psi_coef,N_states_in,state_target)
use bitmasks
implicit none
integer, intent(in) :: N_states_in,ndet,dim_psi_in,dim_psi_coef,state_target
integer(bit_kind), intent(in) :: psi_in(N_int,2,dim_psi_in)
double precision, intent(in) :: psi_in_coef(dim_psi_coef,N_states_in)
double precision, intent(out) :: energies(N_states_in)
integer :: i,j
double precision :: hij,accu
energies = 0.d0
accu = 0.d0
double precision, allocatable :: psi_coef_tmp(:)
allocate(psi_coef_tmp(ndet))
do i = 1, ndet
psi_coef_tmp(i) = psi_in_coef(i,state_target)
enddo
double precision :: hij_bis
do i = 1, ndet
if(psi_coef_tmp(i)==0.d0)cycle
do j = 1, ndet
if(psi_coef_tmp(j)==0.d0)cycle
call i_H_j_dyall_no_exchange(psi_in(1,1,i),psi_in(1,1,j),N_int,hij)
accu += psi_coef_tmp(i) * psi_coef_tmp(j) * hij
enddo
enddo
energies(state_target) = accu
deallocate(psi_coef_tmp)
end