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8b22e38c9c
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * Add print_ci_vector in tools (#11) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Merge develop-toto and manus (#12) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
162 lines
4.7 KiB
Fortran
162 lines
4.7 KiB
Fortran
subroutine run_cipsi
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implicit none
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BEGIN_DOC
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! Selected Full Configuration Interaction with deterministic selection and
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! stochastic PT2.
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END_DOC
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integer :: i,j,k
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double precision, allocatable :: pt2(:), variance(:), norm(:), rpt2(:)
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integer :: n_det_before, to_select
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double precision :: rss
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double precision, external :: memory_of_double
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rss = memory_of_double(N_states)*4.d0
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call check_mem(rss,irp_here)
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allocate (pt2(N_states), rpt2(N_states), norm(N_states), variance(N_states))
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double precision :: hf_energy_ref
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logical :: has
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double precision :: relative_error
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PROVIDE H_apply_buffer_allocated
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relative_error=PT2_relative_error
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pt2 = -huge(1.e0)
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rpt2 = -huge(1.e0)
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norm = 0.d0
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variance = 0.d0
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if (s2_eig) then
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call make_s2_eigenfunction
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endif
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call diagonalize_CI
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call save_wavefunction
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call ezfio_has_hartree_fock_energy(has)
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if (has) then
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call ezfio_get_hartree_fock_energy(hf_energy_ref)
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else
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hf_energy_ref = ref_bitmask_energy
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endif
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if (N_det > N_det_max) then
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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N_det = N_det_max
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soft_touch N_det psi_det psi_coef
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if (s2_eig) then
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call make_s2_eigenfunction
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endif
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call diagonalize_CI
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call save_wavefunction
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endif
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n_det_before = 0
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double precision :: correlation_energy_ratio
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double precision :: threshold_generators_save
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threshold_generators_save = threshold_generators
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double precision :: error(N_states)
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logical, external :: qp_stop
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correlation_energy_ratio = 0.d0
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do while ( &
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(N_det < N_det_max) .and. &
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(maxval(abs(pt2(1:N_states))) > pt2_max) .and. &
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(correlation_energy_ratio <= correlation_energy_ratio_max) &
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)
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write(*,'(A)') '--------------------------------------------------------------------------------'
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if (do_pt2) then
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pt2 = 0.d0
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variance = 0.d0
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norm = 0.d0
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threshold_generators = 1.d0
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SOFT_TOUCH threshold_generators
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call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
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norm, 0) ! Stochastic PT2
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threshold_generators = threshold_generators_save
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SOFT_TOUCH threshold_generators
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endif
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correlation_energy_ratio = (psi_energy_with_nucl_rep(1) - hf_energy_ref) / &
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(psi_energy_with_nucl_rep(1) + pt2(1) - hf_energy_ref)
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correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
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call write_double(6,correlation_energy_ratio, 'Correlation ratio')
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call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
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do k=1,N_states
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rpt2(:) = pt2(:)/(1.d0 + norm(k))
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enddo
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call save_energy(psi_energy_with_nucl_rep, rpt2)
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call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det)
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call print_extrapolated_energy()
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N_iter += 1
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if (qp_stop()) exit
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n_det_before = N_det
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to_select = N_det
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to_select = max(N_states_diag, to_select)
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! to_select = min(to_select, N_det_max-n_det_before)
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call ZMQ_selection(to_select, pt2, variance, norm)
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PROVIDE psi_coef
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PROVIDE psi_det
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PROVIDE psi_det_sorted
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call diagonalize_CI
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call save_wavefunction
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rpt2(:) = 0.d0
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call save_energy(psi_energy_with_nucl_rep, rpt2)
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if (qp_stop()) exit
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enddo
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if (.not.qp_stop()) then
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if (N_det < N_det_max) then
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call diagonalize_CI
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call save_wavefunction
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rpt2(:) = 0.d0
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call save_energy(psi_energy_with_nucl_rep, rpt2)
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endif
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if (do_pt2) then
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pt2 = 0.d0
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variance = 0.d0
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norm = 0.d0
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threshold_generators = 1d0
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SOFT_TOUCH threshold_generators
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call ZMQ_pt2(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, &
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norm,0) ! Stochastic PT2
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SOFT_TOUCH threshold_generators
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do k=1,N_states
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rpt2(:) = pt2(:)/(1.d0 + norm(k))
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enddo
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call save_energy(psi_energy_with_nucl_rep, pt2)
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endif
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print *, 'N_det = ', N_det
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print *, 'N_sop = ', N_occ_pattern
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print *, 'N_states = ', N_states
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print*, 'correlation_ratio = ', correlation_energy_ratio
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do k=1,N_states
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rpt2(:) = pt2(:)/(1.d0 + norm(k))
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enddo
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call save_energy(psi_energy_with_nucl_rep, rpt2)
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call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
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call save_energy(psi_energy_with_nucl_rep, pt2)
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call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det)
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call print_extrapolated_energy()
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endif
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end
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