mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-22 20:35:19 +01:00
Fixed tests
This commit is contained in:
parent
a10c1f144b
commit
2b5c93a58a
@ -273,7 +273,7 @@ subroutine H_apply_dressed_pert_monoexc(key_in, hole_1,particl_1,i_generator,ipr
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integer,parameter :: size_max = 3072
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integer, intent(in) :: Ndet_generators
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double precision, intent(in) :: E_ref
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double precision, intent(inout) :: E_ref
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double precision, intent(inout) :: delta_ij_generators_(Ndet_generators,Ndet_generators)
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integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,Ndet_generators)
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@ -438,7 +438,7 @@ subroutine H_apply_dressed_pert(delta_ij_generators_, Ndet_generators,psi_det_g
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integer, intent(in) :: Ndet_generators
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double precision, intent(in) :: E_ref
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double precision, intent(inout) :: E_ref
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double precision, intent(inout) :: delta_ij_generators_(Ndet_generators,Ndet_generators)
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integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,Ndet_generators)
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@ -1 +1 @@
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Perturbation Selectors_no_sorted Hartree_Fock Davidson
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Perturbation Selectors_no_sorted Hartree_Fock Davidson CISD
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@ -15,11 +15,10 @@ subroutine routine
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call diagonalize_CI
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call test_hcc
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call test_mulliken
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! call SC2_1h1p(psi_det,psi_coef,energies, &
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! diag_H_elements,size(psi_coef,1),N_det,N_states_diag,N_int,threshold_convergence_SC2)
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allocate(H_matrix(N_det,N_det))
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call SC2_1h1p_full(psi_det,psi_coef,energies, &
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H_matrix,size(psi_coef,1),N_det,N_states_diag,N_int,threshold_convergence_SC2)
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stop 'SC2_1h1p_full is not in the git!'
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! call SC2_1h1p_full(psi_det,psi_coef,energies, &
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! H_matrix,size(psi_coef,1),N_det,N_states_diag,N_int,threshold_convergence_SC2)
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deallocate(H_matrix)
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integer :: i,j
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double precision :: accu,coef_hf
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34
plugins/MRCC_CASSD/.gitignore
vendored
34
plugins/MRCC_CASSD/.gitignore
vendored
@ -1,34 +0,0 @@
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# Automatically created by $QP_ROOT/scripts/module/module_handler.py
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.ninja_deps
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.ninja_log
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AO_Basis
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Bitmask
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Determinants
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Electrons
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Ezfio_files
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Generators_full
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Hartree_Fock
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IRPF90_man
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IRPF90_temp
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Integrals_Bielec
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Integrals_Monoelec
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MOGuess
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MO_Basis
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MRCC_Utils
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Makefile
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Makefile.depend
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Nuclei
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Perturbation
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Properties
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Pseudo
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Psiref_CAS
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Psiref_Utils
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Selectors_full
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Utils
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ZMQ
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ezfio_interface.irp.f
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irpf90.make
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irpf90_entities
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mrcc_cassd
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mrcc_noiter
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tags
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@ -1,17 +0,0 @@
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[energy]
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type: double precision
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doc: Calculated energy
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interface: ezfio
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[thresh_mrcc]
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type: Threshold
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doc: Threshold on the convergence of the MRCC energy
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interface: ezfio,provider,ocaml
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default: 1.e-5
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[n_it_mrcc_max]
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type: Strictly_positive_int
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doc: Maximum number of MRCC iterations
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interface: ezfio,provider,ocaml
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default: 10
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@ -1 +0,0 @@
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Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils
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@ -1,80 +0,0 @@
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===========
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MRCC Module
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===========
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MRCC as a coupled cluster on a CAS+SD wave function.
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Needed Modules
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==============
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.. Do not edit this section. It was auto-generated from the
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
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* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
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* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
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* `Psiref_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS>`_
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* `MRCC_Utils <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils>`_
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Documentation
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=============
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.. Do not edit this section. It was auto-generated from the
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.. by the `update_README.py` script.
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`mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_CASSD/mrcc_cassd.irp.f#L1>`_
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Undocumented
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`print_cas_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_CASSD/mrcc_cassd.irp.f#L11>`_
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Undocumented
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Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
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* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
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* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
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* `Psiref_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS>`_
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* `MRCC_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils>`_
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Documentation
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=============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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`mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/mrcc_cassd.irp.f#L1>`_
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Undocumented
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`mrcc_noiter <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/mrcc_noiter.irp.f#L1>`_
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Undocumented
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`n_it_mrcc_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/ezfio_interface.irp.f#L6>`_
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Maximum number of MRCC iterations
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`print_cas_coefs <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/mrcc_noiter.irp.f#L78>`_
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Undocumented
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`run <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/mrcc_noiter.irp.f#L17>`_
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Undocumented
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`run_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/mrcc_noiter.irp.f#L36>`_
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Undocumented
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`thresh_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/ezfio_interface.irp.f#L25>`_
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Threshold on the convergence of the MRCC energy
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@ -1,120 +0,0 @@
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program mrcc
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implicit none
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double precision, allocatable :: energy(:)
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allocate (energy(N_states))
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read_wf = .True.
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SOFT_TOUCH read_wf
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call print_cas_coefs
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call set_generators_bitmasks_as_holes_and_particles
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call run(N_states,energy)
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if(do_pt2_end)then
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call run_pt2(N_states,energy)
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endif
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deallocate(energy)
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end
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subroutine run(N_st,energy)
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implicit none
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integer, intent(in) :: N_st
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double precision, intent(out) :: energy(N_st)
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integer :: i
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double precision :: E_new, E_old, delta_e
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integer :: iteration
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double precision :: E_past(4), lambda
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E_new = 0.d0
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delta_E = 1.d0
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iteration = 0
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lambda = 1.d0
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do while (delta_E > thresh_mrcc)
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iteration += 1
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print *, '==========================='
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print *, 'MRCC Iteration', iteration
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print *, '==========================='
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print *, ''
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E_old = sum(ci_energy_dressed(1:N_st))
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call write_double(6,ci_energy_dressed(1),"MRCC energy")
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call diagonalize_ci_dressed(lambda)
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E_new = sum(ci_energy_dressed(1:N_st))
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delta_E = dabs(E_new - E_old)
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call save_wavefunction
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call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
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if (iteration > n_it_mrcc_max) then
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exit
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endif
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enddo
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call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
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energy(1:N_st) = ci_energy_dressed(1:N_st)
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end
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subroutine run_pt2(N_st,energy)
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implicit none
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integer :: i,j,k
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double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
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integer, intent(in) :: N_st
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double precision, intent(in) :: energy(N_st)
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allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
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pt2 = 0.d0
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print*,'Last iteration only to compute the PT2'
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threshold_selectors = 1.d0
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threshold_generators = 0.999d0
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N_det_generators = lambda_mrcc_pt2(0) + N_det_cas
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do i=1,N_det_cas
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do k=1,N_int
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psi_det_generators(k,1,i) = psi_ref(k,1,i)
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psi_det_generators(k,2,i) = psi_ref(k,2,i)
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enddo
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do k=1,N_st
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psi_coef_generators(i,k) = psi_ref_coef(i,k)
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enddo
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enddo
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do i=N_det_cas+1,N_det_generators
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j = lambda_mrcc_pt2(i)
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do k=1,N_int
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psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
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psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
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enddo
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do k=1,N_st
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psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
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enddo
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enddo
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SOFT_TOUCH N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
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call H_apply_mrcc_PT2(pt2, norm_pert, H_pert_diag, N_st)
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print *, 'Final step'
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', energy
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print *, 'E+PT2 = ', energy+pt2
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print *, '-----'
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call ezfio_set_full_ci_energy_pt2(energy+pt2)
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deallocate(pt2,norm_pert)
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end
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subroutine print_cas_coefs
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implicit none
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integer :: i,j
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print *, 'CAS'
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print *, '==='
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do i=1,N_det_cas
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print *, psi_cas_coef(i,:)
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call debug_det(psi_cas(1,1,i),N_int)
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enddo
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call write_double(6,ci_energy(1),"Initial CI energy")
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end
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@ -1,91 +0,0 @@
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program mrcc_noiter
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implicit none
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double precision, allocatable :: energy(:)
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allocate (energy(N_states))
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read_wf = .True.
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threshold_generators = .9999d0
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SOFT_TOUCH read_wf threshold_generators
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call print_cas_coefs
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call set_generators_bitmasks_as_holes_and_particles
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call run(N_states,energy)
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if(do_pt2_end)then
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call run_pt2(N_states,energy)
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endif
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deallocate(energy)
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end
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subroutine run(N_st,energy)
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implicit none
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integer, intent(in) :: N_st
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double precision, intent(out) :: energy(N_st)
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integer :: i,j
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do j=1,N_states_diag
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do i=1,N_det
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psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
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enddo
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enddo
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SOFT_TOUCH psi_coef ci_energy_dressed
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call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
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call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
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call save_wavefunction
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energy(:) = ci_energy_dressed(:)
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end
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subroutine run_pt2(N_st,energy)
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implicit none
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integer :: i,j,k
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double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
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integer, intent(in) :: N_st
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double precision, intent(in) :: energy(N_st)
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allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
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pt2 = 0.d0
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print*,'Last iteration only to compute the PT2'
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threshold_selectors = 1.d0
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threshold_generators = 0.999d0
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N_det_generators = lambda_mrcc_pt2(0)
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do i=1,N_det_generators
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j = lambda_mrcc_pt2(i)
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do k=1,N_int
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psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
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psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
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enddo
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do k=1,N_st
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psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
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enddo
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enddo
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SOFT_TOUCH N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
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call H_apply_mrcc_PT2(pt2, norm_pert, H_pert_diag, N_st)
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print *, 'Final step'
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', energy
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print *, 'E+PT2 = ', energy+pt2
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print *, '-----'
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call ezfio_set_full_ci_energy_pt2(energy+pt2)
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deallocate(pt2,norm_pert)
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end
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subroutine print_cas_coefs
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implicit none
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integer :: i,j
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print *, 'CAS'
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print *, '==='
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do i=1,N_det_cas
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print *, psi_cas_coef(i,:)
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call debug_det(psi_cas(1,1,i),N_int)
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enddo
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call write_double(6,ci_energy(1),"Initial CI energy")
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end
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Binary file not shown.
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Before Width: | Height: | Size: 144 KiB |
@ -57,7 +57,7 @@ program dressed_dmc
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enddo
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call davidson_diag_hjj(psi_det,psi_coef,H_jj,energies,size(psi_coef,1),N_det,N_states,N_states_diag,,N_int,6)
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call davidson_diag_hjj(psi_det,psi_coef,H_jj,energies,size(psi_coef,1),N_det,N_states,N_states_diag,N_int,6)
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call save_wavefunction
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call write_spindeterminants
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@ -114,7 +114,7 @@ subroutine zmq_get_psi(zmq_to_qp_run_socket, worker_id, energy, size_energy)
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if (N_det_selectors_read > 0) then
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N_det_selectors = N_det_selectors_read
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endif
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SOFT_TOUCH psi_det psi_coef N_det_selectors N_det_generators
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SOFT_TOUCH psi_det psi_coef N_det_selectors N_det_generators psi_coef_generators psi_det_generators
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end
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@ -3,3 +3,31 @@ type: Positive_int
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doc: lambda type
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interface: ezfio,provider,ocaml
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default: 0
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[energy]
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type: double precision
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doc: Calculated energy
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interface: ezfio
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[energy_pt2]
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type: double precision
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doc: Calculated energy with PT2 contribution
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interface: ezfio
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[energy]
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type: double precision
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doc: Calculated energy
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interface: ezfio
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[thresh_dressed_ci]
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type: Threshold
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doc: Threshold on the convergence of the dressed CI energy
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interface: ezfio,provider,ocaml
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default: 1.e-4
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[n_it_max_dressed_ci]
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type: Strictly_positive_int
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doc: Maximum number of dressed CI iterations
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interface: ezfio,provider,ocaml
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default: 10
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||||
|
||||
@ -17,8 +17,8 @@ subroutine run(N_st,energy)
|
||||
|
||||
|
||||
|
||||
thresh_mrcc = 1d-7
|
||||
n_it_mrcc_max = 10
|
||||
thresh_mrcc = thresh_dressed_ci
|
||||
n_it_mrcc_max = n_it_max_dressed_ci
|
||||
|
||||
if(n_it_mrcc_max == 1) then
|
||||
do j=1,N_states_diag
|
||||
@ -48,8 +48,8 @@ subroutine run(N_st,energy)
|
||||
E_new = sum(ci_energy_dressed)
|
||||
delta_E = dabs(E_new - E_old)
|
||||
call save_wavefunction
|
||||
call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
|
||||
if (iteration > n_it_mrcc_max) then
|
||||
call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
|
||||
if (iteration >= n_it_mrcc_max) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
@ -184,7 +184,7 @@ subroutine run_pt2_old(N_st,energy)
|
||||
print *, '-----'
|
||||
|
||||
|
||||
! call ezfio_set_full_ci_energy_pt2(energy+pt2)
|
||||
call ezfio_set_mrcepa0_energy_pt2(energy(1)+pt2(1))
|
||||
|
||||
end
|
||||
|
||||
@ -238,5 +238,7 @@ subroutine run_pt2(N_st,energy)
|
||||
print *, 'E+PT2 = ', energy+pt2
|
||||
print *, '-----'
|
||||
|
||||
call ezfio_set_mrcepa0_energy_pt2(energy(1)+pt2(1))
|
||||
|
||||
end
|
||||
|
||||
|
||||
@ -1,62 +0,0 @@
|
||||
BEGIN_PROVIDER [ double precision, CI_SC2_energy, (N_states_diag) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! N_states_diag lowest eigenvalues of the CI matrix
|
||||
END_DOC
|
||||
|
||||
integer :: j
|
||||
character*(8) :: st
|
||||
call write_time(output_determinants)
|
||||
do j=1,N_states_diag
|
||||
CI_SC2_energy(j) = CI_SC2_electronic_energy(j) + nuclear_repulsion
|
||||
write(st,'(I4)') j
|
||||
call write_double(output_determinants,CI_SC2_energy(j),'Energy of state '//trim(st))
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, threshold_convergence_SC2]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! convergence of the correlation energy of SC2 iterations
|
||||
END_DOC
|
||||
threshold_convergence_SC2 = 1.d-10
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, CI_SC2_electronic_energy, (N_states_diag) ]
|
||||
&BEGIN_PROVIDER [ double precision, CI_SC2_eigenvectors, (N_det,N_states_diag) ]
|
||||
&BEGIN_PROVIDER [ double precision, Diag_H_elements_SC2, (N_det) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Eigenvectors/values of the CI matrix
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
|
||||
do j=1,N_states_diag
|
||||
do i=1,N_det
|
||||
CI_SC2_eigenvectors(i,j) = psi_coef(i,j)
|
||||
enddo
|
||||
CI_SC2_electronic_energy(j) = CI_electronic_energy(j)
|
||||
enddo
|
||||
|
||||
call CISD_SC2(psi_det,CI_SC2_eigenvectors,CI_SC2_electronic_energy, &
|
||||
! size(CI_SC2_eigenvectors,1),N_det,N_states_diag,N_int,threshold_convergence_SC2)
|
||||
diag_H_elements_SC2,size(CI_SC2_eigenvectors,1),N_det,N_states_diag,N_int,threshold_convergence_SC2)
|
||||
END_PROVIDER
|
||||
|
||||
subroutine diagonalize_CI_SC2
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Replace the coefficients of the CI states_diag by the coefficients of the
|
||||
! eigenstates of the CI matrix
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
do j=1,N_states_diag
|
||||
do i=1,N_det
|
||||
psi_coef(i,j) = CI_SC2_eigenvectors(i,j)
|
||||
enddo
|
||||
enddo
|
||||
SOFT_TOUCH psi_coef CI_SC2_electronic_energy CI_SC2_energy CI_SC2_eigenvectors diag_h_elements_sc2
|
||||
! SOFT_TOUCH psi_coef CI_SC2_electronic_energy CI_SC2_energy CI_SC2_eigenvectors
|
||||
end
|
||||
17
tests/bats/cassd.bats
Normal file
17
tests/bats/cassd.bats
Normal file
@ -0,0 +1,17 @@
|
||||
#!/usr/bin/env bats
|
||||
|
||||
source $QP_ROOT/tests/bats/common.bats.sh
|
||||
|
||||
@test "CAS_SD H2O cc-pVDZ" {
|
||||
test_exe cas_sd_selected || skip
|
||||
INPUT=h2o.ezfio
|
||||
qp_edit -c $INPUT
|
||||
ezfio set_file $INPUT
|
||||
ezfio set perturbation do_pt2_end False
|
||||
ezfio set determinants n_det_max 1000
|
||||
qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]"
|
||||
qp_run cas_sd_selected $INPUT
|
||||
energy="$(ezfio get cas_sd energy)"
|
||||
eq $energy -76.22213389282479 1.E-5
|
||||
}
|
||||
|
||||
44
tests/bats/common.bats.sh
Normal file
44
tests/bats/common.bats.sh
Normal file
@ -0,0 +1,44 @@
|
||||
#!/usr/bin/env bats
|
||||
|
||||
# floating point number comparison
|
||||
# Compare two numbers ($1, $2) with a given precision ($3)
|
||||
# If the numbers are not equal, the exit code is 1 else it is 0
|
||||
# So we strip the "-", is the abs value of the poor
|
||||
function eq() {
|
||||
declare -a diff
|
||||
diff=($(awk -v d1=$1 -v d2=$2 -v n1=${1#-} -v n2=${2#-} -v p=$3 'BEGIN{ if ((n1-n2)^2 < p^2) print 0; print 1 " " (d1-d2) " " d1 " " d2 }'))
|
||||
if [[ "${diff[0]}" == "0" ]]
|
||||
then
|
||||
return 0
|
||||
else
|
||||
echo "Test : " ${BATS_TEST_DESCRIPTION}
|
||||
echo "Error : " ${diff[1]}
|
||||
echo "Reference : " ${diff[3]}
|
||||
echo "Computed : " ${diff[2]}
|
||||
exit 1
|
||||
fi
|
||||
}
|
||||
|
||||
|
||||
# ___
|
||||
# | ._ o _|_
|
||||
# _|_ | | | |_
|
||||
#
|
||||
source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh
|
||||
TEST_DIR=${QP_ROOT}/tests/work/
|
||||
|
||||
mkdir -p "${TEST_DIR}"
|
||||
|
||||
cd "${TEST_DIR}" || exit 1
|
||||
|
||||
function test_exe() {
|
||||
l_EXE=$(awk "/^$1 / { print \$2 }" < "${QP_ROOT}"/data/executables)
|
||||
l_EXE=$(echo $l_EXE | sed "s|\$QP_ROOT|$QP_ROOT|")
|
||||
if [[ -x "$l_EXE" ]]
|
||||
then
|
||||
return 0
|
||||
else
|
||||
return 127
|
||||
fi
|
||||
}
|
||||
|
||||
27
tests/bats/convert.bats
Normal file
27
tests/bats/convert.bats
Normal file
@ -0,0 +1,27 @@
|
||||
#!/usr/bin/env bats
|
||||
|
||||
source $QP_ROOT/tests/bats/common.bats.sh
|
||||
|
||||
#=== Convert
|
||||
@test "gamess convert HBO.out" {
|
||||
cp ${QP_ROOT}/tests/input/HBO.out .
|
||||
qp_convert_output_to_ezfio.py HBO.out
|
||||
qp_edit -c HBO.out.ezfio
|
||||
ezfio set_file HBO.out.ezfio
|
||||
qp_run SCF HBO.out.ezfio
|
||||
# Check energy
|
||||
energy="$(ezfio get hartree_fock energy)"
|
||||
eq $energy -100.0185822590964 1.e-10
|
||||
}
|
||||
|
||||
@test "g09 convert H2O.log" {
|
||||
cp ${QP_ROOT}/tests/input/h2o.log .
|
||||
qp_convert_output_to_ezfio.py h2o.log
|
||||
qp_edit -c h2o.log.ezfio
|
||||
ezfio set_file h2o.log.ezfio
|
||||
qp_run SCF h2o.log.ezfio
|
||||
# Check energy
|
||||
energy="$(ezfio get hartree_fock energy)"
|
||||
eq $energy -76.0270218704265 1E-10
|
||||
}
|
||||
|
||||
52
tests/bats/fci.bats
Normal file
52
tests/bats/fci.bats
Normal file
@ -0,0 +1,52 @@
|
||||
#!/usr/bin/env bats
|
||||
|
||||
source $QP_ROOT/tests/bats/common.bats.sh
|
||||
|
||||
function run_FCI() {
|
||||
thresh=5.e-5
|
||||
test_exe full_ci || skip
|
||||
qp_edit -c $1
|
||||
ezfio set_file $1
|
||||
ezfio set perturbation do_pt2_end True
|
||||
ezfio set determinants n_det_max $2
|
||||
ezfio set davidson threshold_davidson 1.e-10
|
||||
|
||||
qp_run full_ci $1
|
||||
energy="$(ezfio get full_ci energy)"
|
||||
eq $energy $3 $thresh
|
||||
energy_pt2="$(ezfio get full_ci energy_pt2)"
|
||||
eq $energy_pt2 $4 $thresh
|
||||
}
|
||||
|
||||
function run_FCI_ZMQ() {
|
||||
thresh=5.e-5
|
||||
test_exe full_ci || skip
|
||||
qp_edit -c $1
|
||||
ezfio set_file $1
|
||||
ezfio set perturbation do_pt2_end True
|
||||
ezfio set determinants n_det_max $2
|
||||
ezfio set davidson threshold_davidson 1.e-10
|
||||
|
||||
qp_run fci_zmq $1
|
||||
energy="$(ezfio get full_ci energy)"
|
||||
eq $energy $3 $thresh
|
||||
energy_pt2="$(ezfio get full_ci energy_pt2)"
|
||||
eq $energy_pt2 $4 $thresh
|
||||
}
|
||||
|
||||
|
||||
|
||||
#=== H2O
|
||||
|
||||
@test "qp_set_mo_class H2O cc-pVDZ" {
|
||||
qp_set_mo_class h2o.ezfio -core "[1]" -act "[2-12]" -del "[13-24]"
|
||||
}
|
||||
@test "FCI H2O cc-pVDZ" {
|
||||
run_FCI h2o.ezfio 2000 -0.761255633582109E+02 -0.761258377850042E+02
|
||||
}
|
||||
|
||||
@test "FCI-ZMQ H2O cc-pVDZ" {
|
||||
run_FCI_ZMQ h2o.ezfio 2000 -0.761255633582109E+02 -0.761258377850042E+02
|
||||
}
|
||||
|
||||
|
||||
27
tests/bats/foboci.bats
Normal file
27
tests/bats/foboci.bats
Normal file
@ -0,0 +1,27 @@
|
||||
#!/usr/bin/env bats
|
||||
|
||||
source $QP_ROOT/tests/bats/common.bats.sh
|
||||
|
||||
function run_all_1h_1p() {
|
||||
thresh=1.e-6
|
||||
test_exe all_1h_1p || skip
|
||||
qp_edit -c $1
|
||||
ezfio set_file $1
|
||||
ezfio set determinants n_det_max $2
|
||||
ezfio set perturbation pt2_max $3
|
||||
ezfio set davidson threshold_davidson 1.e-10
|
||||
|
||||
qp_run all_1h_1p $1 | tee $1.F1h1p.out
|
||||
energy="$(ezfio get all_singles energy)"
|
||||
eq $energy $4 $thresh
|
||||
}
|
||||
|
||||
|
||||
#=== DHNO
|
||||
|
||||
@test "all_1h_1p DHNO chipman-dzp" {
|
||||
qp_set_mo_class -inact "[1-8]" -act "[9]" -virt "[10-64]" dhno.ezfio
|
||||
run_all_1h_1p dhno.ezfio 10000 0.0000000001 -130.4466283766202
|
||||
}
|
||||
|
||||
|
||||
52
tests/bats/hf.bats
Normal file
52
tests/bats/hf.bats
Normal file
@ -0,0 +1,52 @@
|
||||
#!/usr/bin/env bats
|
||||
|
||||
source $QP_ROOT/tests/bats/common.bats.sh
|
||||
|
||||
function run_init() {
|
||||
cp "${QP_ROOT}/tests/input/$1" .
|
||||
qp_create_ezfio_from_xyz $1 -o $3 $2
|
||||
qp_edit -c $3
|
||||
}
|
||||
|
||||
|
||||
function run_HF() {
|
||||
thresh=1.e-7
|
||||
test_exe SCF || skip
|
||||
qp_edit -c $1
|
||||
ezfio set_file $1
|
||||
ezfio set hartree_fock thresh_scf 1.e-11
|
||||
qp_run SCF $1
|
||||
energy="$(ezfio get hartree_fock energy)"
|
||||
eq $energy $2 $thresh
|
||||
}
|
||||
|
||||
|
||||
|
||||
#=== DHNO
|
||||
@test "init DHNO chipman-dzp" {
|
||||
run_init dhno.xyz "-b chipman-dzp -m 2" dhno.ezfio
|
||||
}
|
||||
|
||||
@test "SCF DHNO chipman-dzp" {
|
||||
run_HF dhno.ezfio -130.4278777822
|
||||
}
|
||||
|
||||
#=== HBO
|
||||
@test "init HBO STO-3G" {
|
||||
run_init HBO.xyz "-b STO-3G" hbo.ezfio
|
||||
}
|
||||
|
||||
@test "SCF HBO STO-3G" {
|
||||
run_HF hbo.ezfio -98.8251985678084
|
||||
}
|
||||
|
||||
|
||||
#=== H2O
|
||||
@test "init H2O cc-pVDZ" {
|
||||
run_init h2o.xyz "-b cc-pvdz" h2o.ezfio
|
||||
}
|
||||
|
||||
@test "SCF H2O cc-pVDZ" {
|
||||
run_HF h2o.ezfio -0.760270218692179E+02
|
||||
}
|
||||
|
||||
70
tests/bats/mrcepa0.bats
Normal file
70
tests/bats/mrcepa0.bats
Normal file
@ -0,0 +1,70 @@
|
||||
#!/usr/bin/env bats
|
||||
|
||||
source $QP_ROOT/tests/bats/common.bats.sh
|
||||
|
||||
#=== H2O
|
||||
@test "MRCC-lambda H2O cc-pVDZ" {
|
||||
INPUT=h2o.ezfio
|
||||
EXE=mrcc
|
||||
test_exe $EXE || skip
|
||||
qp_edit -c $INPUT
|
||||
ezfio set_file $INPUT
|
||||
ezfio set determinants threshold_generators 1.
|
||||
ezfio set determinants threshold_selectors 1.
|
||||
ezfio set determinants read_wf True
|
||||
ezfio set mrcepa0 lambda_type 1
|
||||
ezfio set mrcepa0 n_it_max_dressed_ci 3
|
||||
qp_run $EXE $INPUT
|
||||
energy="$(ezfio get mrcepa0 energy)"
|
||||
eq $energy -76.22903276183061 1.e-4
|
||||
}
|
||||
|
||||
@test "MRCC H2O cc-pVDZ" {
|
||||
INPUT=h2o.ezfio
|
||||
EXE=mrcc
|
||||
test_exe $EXE || skip
|
||||
qp_edit -c $INPUT
|
||||
ezfio set_file $INPUT
|
||||
ezfio set determinants threshold_generators 1.
|
||||
ezfio set determinants threshold_selectors 1.
|
||||
ezfio set determinants read_wf True
|
||||
ezfio set determinants read_wf True
|
||||
ezfio set mrcepa0 lambda_type 0
|
||||
ezfio set mrcepa0 n_it_max_dressed_ci 3
|
||||
qp_run $EXE $INPUT
|
||||
energy="$(ezfio get mrcepa0 energy)"
|
||||
eq $energy -76.22899302846875 1.e-4
|
||||
}
|
||||
|
||||
@test "MRSC2 H2O cc-pVDZ" {
|
||||
INPUT=h2o.ezfio
|
||||
EXE=mrsc2
|
||||
test_exe $EXE || skip
|
||||
qp_edit -c $INPUT
|
||||
ezfio set_file $INPUT
|
||||
ezfio set determinants threshold_generators 1.
|
||||
ezfio set determinants threshold_selectors 1.
|
||||
ezfio set determinants read_wf True
|
||||
ezfio set mrcepa0 lambda_type 0
|
||||
ezfio set mrcepa0 n_it_max_dressed_ci 3
|
||||
qp_run $EXE $INPUT
|
||||
energy="$(ezfio get mrcepa0 energy)"
|
||||
eq $energy -76.22647345292708 1.e-4
|
||||
}
|
||||
|
||||
@test "MRCEPA0 H2O cc-pVDZ" {
|
||||
INPUT=h2o.ezfio
|
||||
EXE=mrcepa0
|
||||
test_exe $EXE || skip
|
||||
qp_edit -c $INPUT
|
||||
ezfio set_file $INPUT
|
||||
ezfio set determinants threshold_generators 1.
|
||||
ezfio set determinants threshold_selectors 1.
|
||||
ezfio set determinants read_wf True
|
||||
ezfio set mrcepa0 lambda_type 0
|
||||
ezfio set mrcepa0 n_it_max_dressed_ci 3
|
||||
qp_run $EXE $INPUT
|
||||
energy="$(ezfio get mrcepa0 energy)"
|
||||
eq $energy -76.23199784430074 1.e-4
|
||||
}
|
||||
|
||||
53
tests/bats/pseudo.bats
Normal file
53
tests/bats/pseudo.bats
Normal file
@ -0,0 +1,53 @@
|
||||
#!/usr/bin/env bats
|
||||
|
||||
source $QP_ROOT/tests/bats/common.bats.sh
|
||||
|
||||
function run_init() {
|
||||
cp "${QP_ROOT}/tests/input/$1" .
|
||||
qp_create_ezfio_from_xyz $1 -o $3 $2
|
||||
qp_edit -c $3
|
||||
}
|
||||
|
||||
|
||||
function run_HF() {
|
||||
thresh=1.e-7
|
||||
test_exe SCF || skip
|
||||
qp_edit -c $1
|
||||
ezfio set_file $1
|
||||
ezfio set hartree_fock thresh_scf 1.e-11
|
||||
qp_run SCF $1
|
||||
energy="$(ezfio get hartree_fock energy)"
|
||||
eq $energy $2 $thresh
|
||||
}
|
||||
|
||||
|
||||
function run_FCI_ZMQ() {
|
||||
thresh=5.e-5
|
||||
test_exe full_ci || skip
|
||||
qp_edit -c $1
|
||||
ezfio set_file $1
|
||||
ezfio set perturbation do_pt2_end True
|
||||
ezfio set determinants n_det_max $2
|
||||
ezfio set davidson threshold_davidson 1.e-10
|
||||
|
||||
qp_run fci_zmq $1
|
||||
energy="$(ezfio get full_ci energy)"
|
||||
eq $energy $3 $thresh
|
||||
energy_pt2="$(ezfio get full_ci energy_pt2)"
|
||||
eq $energy_pt2 $4 $thresh
|
||||
}
|
||||
|
||||
#=== H2O Pseudo
|
||||
@test "init H2O VDZ pseudo" {
|
||||
run_init h2o.xyz "-p bfd -b vdz-bfd" h2o_pseudo.ezfio
|
||||
}
|
||||
|
||||
@test "SCF H2O VDZ pseudo" {
|
||||
run_HF h2o_pseudo.ezfio -16.9483703905461
|
||||
}
|
||||
|
||||
@test "FCI H2O VDZ pseudo" {
|
||||
qp_set_mo_class h2o_pseudo.ezfio -core "[1]" -act "[2-12]" -del "[13-23]"
|
||||
run_FCI_ZMQ h2o_pseudo.ezfio 2000 -0.170399597228904E+02 -0.170400168816800E+02
|
||||
}
|
||||
|
||||
@ -1,205 +0,0 @@
|
||||
#!/usr/bin/env bats
|
||||
|
||||
#
|
||||
# |\/| o _ _
|
||||
# | | | _> (_
|
||||
#
|
||||
# floating point number comparison
|
||||
# Compare two numbers ($1, $2) with a given precision ($3)
|
||||
# If the numbers are not equal, the exit code is 1 else it is 0
|
||||
# So we strip the "-", is the abs value of the poor
|
||||
function eq() {
|
||||
declare -a diff
|
||||
diff=($(awk -v d1=$1 -v d2=$2 -v n1=${1#-} -v n2=${2#-} -v p=$3 'BEGIN{ if ((n1-n2)^2 < p^2) print 0; print 1 " " (d1-d2) " " d1 " " d2 }'))
|
||||
if [[ "${diff[0]}" == "0" ]]
|
||||
then
|
||||
return 0
|
||||
else
|
||||
echo "Test : " ${BATS_TEST_DESCRIPTION}
|
||||
echo "Error : " ${diff[1]}
|
||||
echo "Reference : " ${diff[3]}
|
||||
echo "Computed : " ${diff[2]}
|
||||
exit 1
|
||||
fi
|
||||
}
|
||||
|
||||
|
||||
# ___
|
||||
# | ._ o _|_
|
||||
# _|_ | | | |_
|
||||
#
|
||||
source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh
|
||||
TEST_DIR=${QP_ROOT}/tests/work/
|
||||
|
||||
mkdir -p "${TEST_DIR}"
|
||||
|
||||
cd "${TEST_DIR}" || exit 1
|
||||
|
||||
function run_init() {
|
||||
cp "${QP_ROOT}/tests/input/$1" .
|
||||
qp_create_ezfio_from_xyz $1 -o $3 $2
|
||||
qp_edit -c $3
|
||||
}
|
||||
|
||||
function test_exe() {
|
||||
EXE=$(awk "/^$1 / { print \$2 }" < "${QP_ROOT}"/data/executables)
|
||||
EXE=$(echo $EXE | sed "s|\$QP_ROOT|$QP_ROOT|")
|
||||
if [[ -x "$EXE" ]]
|
||||
then
|
||||
return 0
|
||||
else
|
||||
return 127
|
||||
fi
|
||||
}
|
||||
|
||||
function run_HF() {
|
||||
thresh=1.e-7
|
||||
test_exe SCF || skip
|
||||
ezfio set_file $1
|
||||
ezfio set hartree_fock thresh_scf 1.e-11
|
||||
qp_run SCF $1
|
||||
energy="$(ezfio get hartree_fock energy)"
|
||||
eq $energy $2 $thresh
|
||||
}
|
||||
|
||||
function run_FCI() {
|
||||
thresh=5.e-5
|
||||
test_exe full_ci || skip
|
||||
ezfio set_file $1
|
||||
ezfio set perturbation do_pt2_end True
|
||||
ezfio set determinants n_det_max $2
|
||||
ezfio set davidson threshold_davidson 1.e-10
|
||||
|
||||
qp_run full_ci $1
|
||||
energy="$(ezfio get full_ci energy)"
|
||||
eq $energy $3 $thresh
|
||||
energy_pt2="$(ezfio get full_ci energy_pt2)"
|
||||
eq $energy_pt2 $4 $thresh
|
||||
}
|
||||
|
||||
function run_all_1h_1p() {
|
||||
thresh=1.e-6
|
||||
test_exe all_1h_1p || skip
|
||||
ezfio set_file $1
|
||||
ezfio set determinants n_det_max $2
|
||||
ezfio set perturbation pt2_max $3
|
||||
ezfio set davidson threshold_davidson 1.e-10
|
||||
|
||||
qp_run all_1h_1p $1 | tee $1.F1h1p.out
|
||||
energy="$(ezfio get all_singles energy)"
|
||||
eq $energy $4 $thresh
|
||||
}
|
||||
|
||||
# ___
|
||||
# | _ _ _|_
|
||||
# | (/_ _> |_
|
||||
#
|
||||
|
||||
|
||||
#=== DHNO
|
||||
@test "init DHNO chipman-dzp" {
|
||||
run_init dhno.xyz "-b chipman-dzp -m 2" dhno.ezfio
|
||||
}
|
||||
|
||||
@test "SCF DHNO chipman-dzp" {
|
||||
run_HF dhno.ezfio -130.4278777822
|
||||
}
|
||||
|
||||
@test "all_1h_1p DHNO chipman-dzp" {
|
||||
qp_set_mo_class -inact "[1-8]" -act "[9]" -virt "[10-64]" dhno.ezfio
|
||||
run_all_1h_1p dhno.ezfio 10000 0.0000000001 -130.4466283766202
|
||||
}
|
||||
|
||||
#=== HBO
|
||||
@test "init HBO STO-3G" {
|
||||
run_init HBO.xyz "-b STO-3G" hbo.ezfio
|
||||
}
|
||||
|
||||
@test "SCF HBO STO-3G" {
|
||||
run_HF hbo.ezfio -98.8251985678084
|
||||
}
|
||||
|
||||
|
||||
#=== H2O
|
||||
@test "init H2O cc-pVDZ" {
|
||||
run_init h2o.xyz "-b cc-pvdz" h2o.ezfio
|
||||
}
|
||||
|
||||
@test "SCF H2O cc-pVDZ" {
|
||||
run_HF h2o.ezfio -0.760270218692179E+02
|
||||
}
|
||||
|
||||
@test "FCI H2O cc-pVDZ" {
|
||||
qp_set_mo_class h2o.ezfio -core "[1]" -act "[2-12]" -del "[13-24]"
|
||||
run_FCI h2o.ezfio 2000 -0.761255633582109E+02 -0.761258377850042E+02
|
||||
}
|
||||
|
||||
@test "CAS_SD H2O cc-pVDZ" {
|
||||
test_exe cas_sd_selected || skip
|
||||
INPUT=h2o.ezfio
|
||||
ezfio set_file $INPUT
|
||||
ezfio set perturbation do_pt2_end False
|
||||
ezfio set determinants n_det_max 1000
|
||||
qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]"
|
||||
qp_run cas_sd_selected $INPUT
|
||||
energy="$(ezfio get cas_sd energy)"
|
||||
eq $energy -0.762219854008117E+02 1.E-5
|
||||
}
|
||||
|
||||
@test "MRCC H2O cc-pVDZ" {
|
||||
test_exe mrcc_cassd || skip
|
||||
INPUT=h2o.ezfio
|
||||
ezfio set_file $INPUT
|
||||
ezfio set determinants threshold_generators 1.
|
||||
ezfio set determinants threshold_selectors 1.
|
||||
ezfio set determinants read_wf True
|
||||
qp_run mrcc_cassd $INPUT
|
||||
energy="$(ezfio get mrcc_cassd energy)"
|
||||
eq $energy -76.2288648023833 1.e-4
|
||||
|
||||
}
|
||||
|
||||
|
||||
#=== H2O Pseudo
|
||||
@test "init H2O VDZ pseudo" {
|
||||
run_init h2o.xyz "-p bfd -b vdz-bfd" h2o_pseudo.ezfio
|
||||
}
|
||||
|
||||
@test "SCF H2O VDZ pseudo" {
|
||||
run_HF h2o_pseudo.ezfio -16.9483703905461
|
||||
}
|
||||
|
||||
@test "FCI H2O VDZ pseudo" {
|
||||
qp_set_mo_class h2o_pseudo.ezfio -core "[1]" -act "[2-12]" -del "[13-23]"
|
||||
run_FCI h2o_pseudo.ezfio 2000 -0.170399597228904E+02 -0.170400168816800E+02
|
||||
}
|
||||
|
||||
#=== Convert
|
||||
@test "gamess convert HBO.out" {
|
||||
cp ${QP_ROOT}/tests/input/HBO.out .
|
||||
qp_convert_output_to_ezfio.py HBO.out
|
||||
ezfio set_file HBO.out.ezfio
|
||||
qp_run SCF HBO.out.ezfio
|
||||
# Check energy
|
||||
energy="$(ezfio get hartree_fock energy)"
|
||||
eq $energy -100.0185822590964 1.e-10
|
||||
}
|
||||
|
||||
@test "g09 convert H2O.log" {
|
||||
cp ${QP_ROOT}/tests/input/h2o.log .
|
||||
qp_convert_output_to_ezfio.py h2o.log
|
||||
ezfio set_file h2o.log.ezfio
|
||||
qp_run SCF h2o.log.ezfio
|
||||
# Check energy
|
||||
energy="$(ezfio get hartree_fock energy)"
|
||||
eq $energy -76.0270218704265 1E-10
|
||||
}
|
||||
|
||||
|
||||
# TODO N_int = 1,2,3,4,5
|
||||
# TODO mod(64) MOs
|
||||
# TODO All G2 SCF energies
|
||||
# TODO Long and short tests
|
||||
# TODO MP2
|
||||
# TODO CISD_selected
|
||||
|
||||
@ -1,6 +1,8 @@
|
||||
#!/usr/bin/env python
|
||||
|
||||
with open('bats/qp.bats','r') as f:
|
||||
import sys
|
||||
|
||||
with open(sys.argv[1],'r') as f:
|
||||
raw_data = f.read()
|
||||
|
||||
output = []
|
||||
|
||||
@ -1,18 +1,39 @@
|
||||
#!/bin/bash
|
||||
|
||||
LIST="
|
||||
|
||||
convert.bats
|
||||
hf.bats
|
||||
foboci.bats
|
||||
pseudo.bats
|
||||
fci.bats
|
||||
cassd.bats
|
||||
mrcepa0.bats
|
||||
|
||||
"
|
||||
|
||||
|
||||
export QP_PREFIX="timeout -s 9 300"
|
||||
export QP_TASK_DEBUG=1
|
||||
|
||||
BATS_FILE=bats/qp.bats
|
||||
|
||||
rm -rf work output
|
||||
|
||||
if [[ "$1" == "-v" ]]
|
||||
then
|
||||
|
||||
for BATS_FILE in $LIST
|
||||
do
|
||||
echo
|
||||
echo "-~-~-~-~-~-~"
|
||||
echo
|
||||
echo "Running tests for ${BATS_FILE%.bats}"
|
||||
echo
|
||||
BATS_FILE=bats/$BATS_FILE
|
||||
if [[ "$1" == "-v" ]]
|
||||
then
|
||||
echo "Verbose mode"
|
||||
./bats_to_sh.py $BATS_FILE | bash
|
||||
else
|
||||
else
|
||||
bats $BATS_FILE
|
||||
fi
|
||||
fi
|
||||
done
|
||||
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user