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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00

Phase problem fixed

This commit is contained in:
Emmanuel Giner 2016-09-20 12:04:48 +02:00
parent 376e4940db
commit 50d1f364e0
2 changed files with 50 additions and 4 deletions

View File

@ -21,6 +21,11 @@ subroutine apply_exc_to_psi(orb,hole_particle,spin_exc, &
END_DOC
integer :: elec_num_tab_local(2)
integer :: i,j,accu_elec,k
integer :: 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
@ -31,7 +36,6 @@ subroutine apply_exc_to_psi(orb,hole_particle,spin_exc, &
exit
endif
enddo
integer :: i,j,accu_elec
if(hole_particle == 1)then
do i = 1, ndet
call set_bit_to_integer(orb,psi_in_out(1,spin_exc,i),N_int)
@ -48,8 +52,28 @@ subroutine apply_exc_to_psi(orb,hole_particle,spin_exc, &
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 * -1.d0
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
@ -65,10 +89,30 @@ subroutine apply_exc_to_psi(orb,hole_particle,spin_exc, &
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 * -1.d0
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
double precision :: norm_factor
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)
@ -337,7 +381,9 @@ subroutine i_H_j_dyall(key_i,key_j,Nint,hij)
enddo
endif
hij = phase*(hij + mo_mono_elec_integral(m,p) + fock_operator_active_from_core_inact(m,p) )
hij = phase*(hij + mo_mono_elec_integral(m,p) + fock_operator_active_from_core_inact(m,p) )
! hij = phase*(mo_mono_elec_integral(m,p) ) ! + fock_operator_active_from_core_inact(m,p) )
! hij = 0.d0
case (0)
hij = diag_H_mat_elem_no_elec_check(key_i,Nint)

View File

@ -92,7 +92,7 @@ END_PROVIDER
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,size(eigenvectors,1),s2)
s2_eigvalues(j) = s2
print*, 's2 in lapack',s2
print*, eigenvalues(j)
print*, eigenvalues(j) + nuclear_repulsion
! Select at least n_states states with S^2 values closed to "expected_s2"
if(dabs(s2-expected_s2).le.0.3d0)then
i_state +=1