LCPQ/quantum_package
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minor changes

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This commit is contained in:
Emmanuel Giner 2017-03-17 16:20:37 +01:00
parent 65fb9bce6e
commit 3426fdc10a
4 changed files with 20 additions and 6 deletions
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2
plugins/Full_CI/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
Perturbation Selectors_full Generators_full Davidson Perturbation Selectors_full Generators_full Davidson MRPT_Utils

12
plugins/MRPT/MRPT_Utils.main.irp.f
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@ -31,8 +31,16 @@ subroutine routine_3
if(save_heff_eigenvectors)then if(save_heff_eigenvectors)then
call save_wavefunction_general(N_det_ref,N_states_diag_heff,psi_ref,N_det_ref,CI_dressed_pt2_new_eigenvectors) call save_wavefunction_general(N_det_ref,N_states_diag_heff,psi_ref,N_det_ref,CI_dressed_pt2_new_eigenvectors)
endif endif
! print*, 'neutral = ',psi_ref_coef(1,1),CI_dressed_pt2_new_eigenvectors(1,1) if(N_states.gt.1)then
! print*, 'ionic = ',psi_ref_coef(3,1),CI_dressed_pt2_new_eigenvectors(3,1) print*, 'Energy differences : E(0) - E(i)'
do i = 2, N_States
print*,'State',i
write(*,'(A12,X,I3,A3,XX,F20.16)') ' S^2 ', i,' = ', CI_dressed_pt2_new_eigenvectors_s2(i)
write(*,'(A12,X,I3,A3,XX,F20.16)') 'Variational ', i,' = ', psi_ref_average_value(1) - psi_ref_average_value(i)
write(*,'(A12,X,I3,A3,XX,F20.16)') 'Perturbative', i,' = ', psi_ref_average_value(1)+second_order_pt_new(1) - (psi_ref_average_value(i)+second_order_pt_new(i))
write(*,'(A12,X,I3,A3,XX,F20.16)') 'Dressed ', i,' = ', CI_dressed_pt2_new_energy(1) - CI_dressed_pt2_new_energy(i)
enddo
endif
end end

2
plugins/MRPT_Utils/ezfio_interface.irp.f
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@ -1,6 +1,6 @@
! DO NOT MODIFY BY HAND ! DO NOT MODIFY BY HAND
! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py ! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
! from file /home/giner/qp_bis/quantum_package/src/MRPT_Utils/EZFIO.cfg ! from file /home/giner/qp_fork/quantum_package/src/MRPT_Utils/EZFIO.cfg
BEGIN_PROVIDER [ logical, do_third_order_1h1p ] BEGIN_PROVIDER [ logical, do_third_order_1h1p ]

10
plugins/MRPT_Utils/mrpt_utils.irp.f
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@ -198,7 +198,7 @@
enddo enddo
second_order_pt_new_2h2p(i_state) = contrib_2h2p(i_state) second_order_pt_new_2h2p(i_state) = contrib_2h2p(i_state)
enddo enddo
print*, '2h2p = ',contrib_2h2p(:) print*, '2h2p = ',contrib_2h2p
! ! 2h2p old fashion ! ! 2h2p old fashion
! delta_ij_tmp = 0.d0 ! delta_ij_tmp = 0.d0
@ -229,7 +229,6 @@
call i_h_j(psi_ref(1,1,i),psi_ref(1,1,j),N_int,hij) call i_h_j(psi_ref(1,1,i),psi_ref(1,1,j),N_int,hij)
hmatrix(i,j) = hij hmatrix(i,j) = hij
enddo enddo
print*, hmatrix(i,i), h00
hmatrix(i,i) += - h00 hmatrix(i,i) += - h00
enddo enddo
do i = 1, N_det_ref do i = 1, N_det_ref
@ -240,6 +239,13 @@
print*, '' print*, ''
do i_state = 1, N_states do i_state = 1, N_states
print*,'state ',i_state print*,'state ',i_state
do i = 1, N_det_ref
do j = 1, N_det_Ref
call i_h_j(psi_ref(1,1,i),psi_ref(1,1,j),N_int,hij)
hmatrix(i,j) = hij
enddo
hmatrix(i,i) += - h00
enddo
do i = 1, N_det_ref do i = 1, N_det_ref
write(*,'(1000(F16.10,x))')delta_ij(i,:,i_state) write(*,'(1000(F16.10,x))')delta_ij(i,:,i_state)
do j = 1 , N_det_ref do j = 1 , N_det_ref