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https://github.com/LCPQ/quantum_package
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Fixed travis
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TODO
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* Virer tous les modules qui sont dans plugins
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* Permettre aux utilisateurs de facilement deposer des plugins dans plugins via une commande
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* Permettre de descendre plus bas dans l'arborescence de plugins pour permettre des `git clone` dans le
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repertoire plugins
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* Mettre les fichiers de test dans le directory source
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* Separer les integrales bielectroniques en AO et MO
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* Une facon simple de lancer les calculs en parallele
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* Creer une page web pas trop degueu et la mettre ici : http://lcpq.github.io/quantum_package
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* Version binaire en tar.gz
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* Un module pour lire les integrales Moleculaires depuis un FCIDUMP
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* Un module pour lire des integrales Atomiques (voir module de Mimi pour lire les AO Slater)
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* Include la DFT si c'est propre
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* Plus de tests:
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* CIS
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* CISD
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* Multi-state
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* >1000 dets
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* Davidson
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* Lapack
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* Extrapolation
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* DFT?
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* User doc:
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* qp_create_ezfio_from_xyz
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* qp_set_frozen_core
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* qp_set_mo_class
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* qp_edit
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* qp_convert
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* Interfaces : molden/fcidump
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* Natural orbitals
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* Excited states
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* Parameters for Hartree-Fock
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* Parameters for Davidson
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* Running in parallel
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* Parameters for selection (Generators/selectors)
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* Programmers doc:
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* Pointer to IRPF90 tutorial
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* Fetch all README.rst files, and IRP documentation via scripts to replace old README.rst
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* Example : Simple Hartree-Fock program from scratch
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@ -72,7 +72,7 @@ program fci_zmq
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threshold_selectors = 1.d0
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threshold_selectors = 1.d0
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threshold_generators = 1.d0
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threshold_generators = 1.d0
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SOFT_TOUCH threshold_selectors threshold_generators
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SOFT_TOUCH threshold_selectors threshold_generators
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call ZMQ_pt2(CI_energy, pt2,relative_error,error) ! Stochastic PT2
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call ZMQ_pt2(CI_energy(1:N_states), pt2,relative_error,error) ! Stochastic PT2
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threshold_selectors = threshold_selectors_save
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threshold_selectors = threshold_selectors_save
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threshold_generators = threshold_generators_save
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threshold_generators = threshold_generators_save
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SOFT_TOUCH threshold_selectors threshold_generators
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SOFT_TOUCH threshold_selectors threshold_generators
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@ -85,11 +85,11 @@ program fci_zmq
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N_states_p = min(N_det,N_states)
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N_states_p = min(N_det,N_states)
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call ezfio_set_fci_energy_pt2(CI_energy+pt2)
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call ezfio_set_fci_energy_pt2(CI_energy(1:N_states)+pt2)
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call write_double(6,correlation_energy_ratio, 'Correlation ratio')
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call write_double(6,correlation_energy_ratio, 'Correlation ratio')
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call print_summary(CI_energy,pt2,error)
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call print_summary(CI_energy(1:N_states),pt2,error)
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call save_iterations(CI_energy,pt2,N_det)
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call save_iterations(CI_energy(1:N_states),pt2,N_det)
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call print_extrapolated_energy(CI_energy,pt2)
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call print_extrapolated_energy(CI_energy(1:N_states),pt2)
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N_iter += 1
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N_iter += 1
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n_det_before = N_det
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n_det_before = N_det
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@ -113,7 +113,7 @@ program fci_zmq
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end if
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end if
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call diagonalize_CI
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call diagonalize_CI
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call save_wavefunction
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call save_wavefunction
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call ezfio_set_fci_energy(CI_energy)
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call ezfio_set_fci_energy(CI_energy(1:N_states))
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enddo
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enddo
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endif
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endif
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@ -121,8 +121,8 @@ program fci_zmq
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threshold_davidson = threshold_davidson_in
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threshold_davidson = threshold_davidson_in
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call diagonalize_CI
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call diagonalize_CI
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call save_wavefunction
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call save_wavefunction
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call ezfio_set_fci_energy(CI_energy)
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call ezfio_set_fci_energy(CI_energy(1:N_states))
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call ezfio_set_fci_energy_pt2(CI_energy+pt2)
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call ezfio_set_fci_energy_pt2(CI_energy(1:N_states)+pt2)
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endif
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endif
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if (do_pt2) then
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if (do_pt2) then
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@ -134,16 +134,16 @@ program fci_zmq
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threshold_selectors = threshold_selectors_save
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threshold_selectors = threshold_selectors_save
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threshold_generators = threshold_generators_save
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threshold_generators = threshold_generators_save
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SOFT_TOUCH threshold_selectors threshold_generators
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SOFT_TOUCH threshold_selectors threshold_generators
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call ezfio_set_fci_energy(CI_energy)
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call ezfio_set_fci_energy(CI_energy(1:N_states))
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call ezfio_set_fci_energy_pt2(CI_energy+pt2)
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call ezfio_set_fci_energy_pt2(CI_energy(1:N_states)+pt2)
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endif
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endif
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print *, 'N_det = ', N_det
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'N_states = ', N_states
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print*, 'correlation_ratio = ', correlation_energy_ratio
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print*, 'correlation_ratio = ', correlation_energy_ratio
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call save_iterations(CI_energy,pt2,N_det)
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call save_iterations(CI_energy(1:N_states),pt2,N_det)
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call write_double(6,correlation_energy_ratio, 'Correlation ratio')
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call write_double(6,correlation_energy_ratio, 'Correlation ratio')
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call print_summary(CI_energy,pt2,error)
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call print_summary(CI_energy(1:N_states),pt2,error)
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end
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end
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@ -117,10 +117,10 @@ subroutine write_Mo_basis(i_unit_output)
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integer :: i,j,k,l, getUnitAndOpen
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integer :: i,j,k,l, getUnitAndOpen
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integer :: i_5,i_mod
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integer :: i_5,i_mod
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write(i_unit_output,*),' ----------------------'
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write(i_unit_output,*) ' ----------------------'
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write(i_unit_output,*),' MCSCF NATURAL ORBITALS'
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write(i_unit_output,*) ' MCSCF NATURAL ORBITALS'
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write(i_unit_output,*),' ----------------------'
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write(i_unit_output,*) ' ----------------------'
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write(i_unit_output,*),' '
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write(i_unit_output,*) ' '
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do j = 1, mo_tot_num
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do j = 1, mo_tot_num
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write(i_unit_output,'(18X,I3)')j
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write(i_unit_output,'(18X,I3)')j
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