mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
Remove WILL be DELETED and change ezfio_with_default in concequance
This commit is contained in:
Thomas Applencourt
parent
74c9e03e2a
commit
db558258b2
@ -1,61 +0,0 @@
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bielec_integrals
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read_ao_integrals False
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read_mo_integrals False
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write_ao_integrals False
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write_mo_integrals False
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threshold_ao 1.e-15
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threshold_mo 1.e-15
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direct False
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cis_dressed
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n_state_cis 10
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n_core_cis 0
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n_act_cis mo_basis_mo_tot_num
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mp2_dressing False
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standard_doubles True
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en_2_2 False
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determinants
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n_states 1
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n_states_diag determinants_n_states
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n_det_max_jacobi 1000
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threshold_generators 0.99
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threshold_selectors 0.999
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read_wf False
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s2_eig False
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only_single_double_dm False
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full_ci
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n_det_max_fci 10000
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n_det_max_fci_property 50000
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pt2_max 1.e-4
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do_pt2_end True
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var_pt2_ratio 0.75
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cas_sd
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n_det_max_cas_sd 100000
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pt2_max 1.e-4
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do_pt2_end True
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var_pt2_ratio 0.75
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all_singles
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n_det_max_fci 50000
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pt2_max 1.e-8
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do_pt2_end False
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hartree_fock
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n_it_scf_max 200
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thresh_scf 1.e-10
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guess "Huckel"
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cisd_selected
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n_det_max_cisd 10000
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pt2_max 1.e-4
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cisd_sc2_selected
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n_det_max_cisd_sc2 10000
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pt2_max 1.e-4
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do_pt2_end True
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properties
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z_one_point 3.9
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@ -70,9 +70,9 @@ def is_bool(str_):
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Take a string, if is a bool return the conversion into
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fortran and ocaml.
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"""
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if "true" in str_.stirp().lower():
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if "true" in str_.strip().lower():
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return Type(None, "true", ".True.")
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elif "false" in str_.stirp().lower():
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elif "false" in str_.strip().lower():
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return Type(None, "false", ".False")
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else:
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raise TypeError
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@ -90,13 +90,19 @@ END_PROVIDER
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self.default = t
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def get_default(self):
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filename = '/'.join( [os.environ['QPACKAGE_ROOT'], 'data',
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'ezfio_defaults',
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'WILL_BE_DELETED.ezfio_default'] )
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mypath = '/'.join( [os.environ['QPACKAGE_ROOT'], 'data',
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'ezfio_defaults'] )
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from os import listdir
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from os.path import isfile, join
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onlyfiles = [ join(mypath,f) for f in listdir(mypath) if isfile(join(mypath,f)) ]
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lines = []
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for filename in onlyfiles:
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file = open(filename,'r')
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lines.extend(file.readlines())
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file.close()
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file = open(filename,'r')
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lines = file.readlines()
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file.close()
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k=-1
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# Search directory
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for k,line in enumerate(lines):
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@ -90,10 +90,6 @@ Documentation
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`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L253>`_
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Undocumented
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`det_is_not_or_may_be_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L359>`_
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If true, det is not in ref
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If false, det may be in ref
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`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L1>`_
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Return an integer*8 corresponding to a determinant index for searching
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@ -103,9 +99,6 @@ Documentation
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`is_in_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L34>`_
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True if the determinant ``det`` is in the wave function
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`key_pattern_not_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L393>`_
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Min and max values of the integers of the keys of the reference
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`occ_pattern_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L17>`_
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Return an integer*8 corresponding to a determinant index for searching
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@ -200,16 +193,10 @@ Documentation
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`det_svd <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/det_svd.irp.f#L1>`_
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Computes the SVD of the Alpha x Beta determinant coefficient matrix
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`create_wf_of_psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L741>`_
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Matrix of wf coefficients. Outer product of alpha and beta determinants
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`filter_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L552>`_
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`filter_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L426>`_
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Returns a determinant with only the 3 highest electrons
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`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L796>`_
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Create a wave function from all possible alpha x beta determinants
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`int_of_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L517>`_
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`int_of_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L391>`_
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Returns an integer*8 as :
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.br
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|_<--- 21 bits ---><--- 21 bits ---><--- 21 bits --->|
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@ -226,32 +213,26 @@ Documentation
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`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_
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Number of determinants in the wave function
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`n_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L348>`_
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Unique alpha determinants
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`n_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L385>`_
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Unique beta determinants
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`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L276>`_
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Contribution of determinants to the state-averaged density
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`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L432>`_
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`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L306>`_
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Wave function sorted by determinants contribution to the norm (state-averaged)
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`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L230>`_
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The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
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is empty
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`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L431>`_
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`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L305>`_
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Wave function sorted by determinants contribution to the norm (state-averaged)
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`psi_coef_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L579>`_
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`psi_coef_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L453>`_
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Determinants on which we apply <i|H|j>.
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They are sorted by the 3 highest electrons in the alpha part,
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then by the 3 highest electrons in the beta part to accelerate
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the research of connected determinants.
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`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L462>`_
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`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L336>`_
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Determinants on which we apply <i|H|psi> for perturbation.
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They are sorted by determinants interpreted as integers. Useful
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to accelerate the search of a random determinant in the wave
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@ -261,80 +242,53 @@ Documentation
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The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
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is empty
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`psi_det_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L319>`_
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List of alpha determinants of psi_det
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`psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L347>`_
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Unique alpha determinants
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`psi_det_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L333>`_
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List of beta determinants of psi_det
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`psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L384>`_
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Unique beta determinants
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`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L47>`_
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Size of the psi_det/psi_coef arrays
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`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L430>`_
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`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L304>`_
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Wave function sorted by determinants contribution to the norm (state-averaged)
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`psi_det_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L578>`_
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`psi_det_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L452>`_
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Determinants on which we apply <i|H|j>.
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They are sorted by the 3 highest electrons in the alpha part,
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then by the 3 highest electrons in the beta part to accelerate
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the research of connected determinants.
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`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L461>`_
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`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L335>`_
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Determinants on which we apply <i|H|psi> for perturbation.
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They are sorted by determinants interpreted as integers. Useful
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to accelerate the search of a random determinant in the wave
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function.
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`psi_det_sorted_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L580>`_
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`psi_det_sorted_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L454>`_
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Determinants on which we apply <i|H|j>.
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They are sorted by the 3 highest electrons in the alpha part,
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then by the 3 highest electrons in the beta part to accelerate
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the research of connected determinants.
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`psi_svd_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L826>`_
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SVD wave function
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`psi_svd_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L827>`_
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SVD wave function
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`psi_svd_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L828>`_
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SVD wave function
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`psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L709>`_
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Matrix of wf coefficients. Outer product of alpha and beta determinants
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`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L880>`_
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`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L583>`_
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Reads the determinants from the EZFIO file
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`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L927>`_
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`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L630>`_
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Save the wave function into the EZFIO file
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`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L946>`_
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`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L649>`_
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Save the wave function into the EZFIO file
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`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L937>`_
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`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L640>`_
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Save the wave function into the EZFIO file
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`sort_dets_by_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L600>`_
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`sort_dets_by_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L474>`_
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Determinants on which we apply <i|H|j>.
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They are sorted by the 3 highest electrons in the alpha part,
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then by the 3 highest electrons in the beta part to accelerate
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the research of connected determinants.
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`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L475>`_
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`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L349>`_
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Determinants are sorted are sorted according to their det_search_key.
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Useful to accelerate the search of a random determinant in the wave
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function.
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`spin_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L303>`_
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Return an integer*8 corresponding to a determinant index for searching
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`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L40>`_
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double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1
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double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1
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@ -675,7 +629,61 @@ Documentation
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`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1131>`_
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Number of integers to represent the connections between determinants
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`write_spindeterminants <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L1>`_
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`create_wf_of_psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L473>`_
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Matrix of wf coefficients. Outer product of alpha and beta determinants
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`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L528>`_
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Create a wave function from all possible alpha x beta determinants
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`get_index_in_psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L131>`_
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Returns the index of the determinant in the ``psi_det_alpha_unique`` array
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`get_index_in_psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L212>`_
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Returns the index of the determinant in the ``psi_det_beta_unique`` array
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`n_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L54>`_
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Unique alpha determinants
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`n_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L91>`_
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Unique beta determinants
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`psi_det_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L25>`_
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List of alpha determinants of psi_det
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`psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L53>`_
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Unique alpha determinants
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`psi_det_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L39>`_
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List of beta determinants of psi_det
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`psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L90>`_
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Unique beta determinants
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`psi_svd_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L568>`_
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SVD wave function
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`psi_svd_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L569>`_
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SVD wave function
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`psi_svd_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L570>`_
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SVD wave function
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`psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L457>`_
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Matrix of wf coefficients. Outer product of alpha and beta determinants
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`psi_svd_matrix_columns <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L398>`_
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Matrix of wf coefficients. Outer product of alpha and beta determinants
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`psi_svd_matrix_rows <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L397>`_
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Matrix of wf coefficients. Outer product of alpha and beta determinants
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`psi_svd_matrix_values <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L396>`_
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Matrix of wf coefficients. Outer product of alpha and beta determinants
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`spin_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L9>`_
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Return an integer*8 corresponding to a determinant index for searching
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|
||||
`write_spindeterminants <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L294>`_
|
||||
Undocumented
|
||||
|
||||
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/truncate_wf.irp.f#L1>`_
|
||||
|
||||
@ -162,7 +162,7 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
|
||||
integer :: N_past
|
||||
integer :: i, l
|
||||
integer :: degree_x2
|
||||
logical :: det_is_not_or_may_be_in_ref, t
|
||||
logical :: t
|
||||
double precision :: hij_elec
|
||||
|
||||
! output : 0 : not connected
|
||||
@ -260,7 +260,7 @@ integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet)
|
||||
integer :: N_past
|
||||
integer :: i, l
|
||||
integer :: degree_x2
|
||||
logical :: det_is_not_or_may_be_in_ref, t
|
||||
logical :: t
|
||||
double precision :: hij_elec
|
||||
|
||||
! output : 0 : not connected
|
||||
@ -355,66 +355,3 @@ integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet)
|
||||
end
|
||||
|
||||
|
||||
|
||||
logical function det_is_not_or_may_be_in_ref(key,Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! If true, det is not in ref
|
||||
! If false, det may be in ref
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: key(Nint,2)
|
||||
integer(bit_kind) :: key_int
|
||||
integer*1 :: key_short(bit_kind)
|
||||
!DIR$ ATTRIBUTES ALIGN : 32 :: key_short
|
||||
equivalence (key_int,key_short)
|
||||
|
||||
integer :: i, ispin, k
|
||||
|
||||
det_is_not_or_may_be_in_ref = .False.
|
||||
do ispin=1,2
|
||||
do i=1,Nint
|
||||
key_int = key(i,ispin)
|
||||
do k=1,bit_kind
|
||||
det_is_not_or_may_be_in_ref = &
|
||||
det_is_not_or_may_be_in_ref .or. &
|
||||
key_pattern_not_in_ref(key_short(k), i, ispin)
|
||||
enddo
|
||||
if(det_is_not_or_may_be_in_ref) then
|
||||
return
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ logical, key_pattern_not_in_ref, (-128:127,N_int,2) ]
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Min and max values of the integers of the keys of the reference
|
||||
END_DOC
|
||||
|
||||
integer :: i, j, ispin
|
||||
integer(bit_kind) :: key
|
||||
integer*1 :: key_short(bit_kind)
|
||||
equivalence (key,key_short)
|
||||
integer :: idx, k
|
||||
|
||||
key_pattern_not_in_ref = .True.
|
||||
|
||||
do j=1,N_det
|
||||
do ispin=1,2
|
||||
do i=1,N_int
|
||||
key = psi_det(i,ispin,j)
|
||||
do k=1,bit_kind
|
||||
key_pattern_not_in_ref( key_short(k), i, ispin ) = .False.
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -294,132 +294,6 @@ END_PROVIDER
|
||||
|
||||
|
||||
|
||||
!==============================================================================!
|
||||
! !
|
||||
! Independent alpha/beta parts !
|
||||
! !
|
||||
!==============================================================================!
|
||||
|
||||
integer*8 function spin_det_search_key(det,Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Return an integer*8 corresponding to a determinant index for searching
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: det(Nint)
|
||||
integer :: i
|
||||
spin_det_search_key = det(1)
|
||||
do i=2,Nint
|
||||
spin_det_search_key = ieor(spin_det_search_key,det(i))
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_alpha, (N_int,psi_det_size) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! List of alpha determinants of psi_det
|
||||
END_DOC
|
||||
integer :: i,k
|
||||
|
||||
do i=1,N_det
|
||||
do k=1,N_int
|
||||
psi_det_alpha(k,i) = psi_det(k,1,i)
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_beta, (N_int,psi_det_size) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! List of beta determinants of psi_det
|
||||
END_DOC
|
||||
integer :: i,k
|
||||
|
||||
do i=1,N_det
|
||||
do k=1,N_int
|
||||
psi_det_beta(k,i) = psi_det(k,2,i)
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_alpha_unique, (N_int,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ integer, N_det_alpha_unique ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Unique alpha determinants
|
||||
END_DOC
|
||||
|
||||
integer :: i,k
|
||||
integer, allocatable :: iorder(:)
|
||||
integer*8, allocatable :: bit_tmp(:)
|
||||
integer*8 :: last_key
|
||||
integer*8, external :: spin_det_search_key
|
||||
|
||||
allocate ( iorder(N_det), bit_tmp(N_det))
|
||||
|
||||
do i=1,N_det
|
||||
iorder(i) = i
|
||||
bit_tmp(i) = spin_det_search_key(psi_det_alpha(1,i),N_int)
|
||||
enddo
|
||||
|
||||
call i8sort(bit_tmp,iorder,N_det)
|
||||
|
||||
N_det_alpha_unique = 0
|
||||
last_key = 0_8
|
||||
do i=1,N_det
|
||||
if (bit_tmp(i) /= last_key) then
|
||||
last_key = bit_tmp(i)
|
||||
N_det_alpha_unique += 1
|
||||
do k=1,N_int
|
||||
psi_det_alpha_unique(k,N_det_alpha_unique) = psi_det_alpha(k,iorder(i))
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
|
||||
deallocate (iorder, bit_tmp)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_beta_unique, (N_int,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ integer, N_det_beta_unique ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Unique beta determinants
|
||||
END_DOC
|
||||
|
||||
integer :: i,k
|
||||
integer, allocatable :: iorder(:)
|
||||
integer*8, allocatable :: bit_tmp(:)
|
||||
integer*8 :: last_key
|
||||
integer*8, external :: spin_det_search_key
|
||||
|
||||
allocate ( iorder(N_det), bit_tmp(N_det))
|
||||
|
||||
do i=1,N_det
|
||||
iorder(i) = i
|
||||
bit_tmp(i) = spin_det_search_key(psi_det_beta(1,i),N_int)
|
||||
enddo
|
||||
|
||||
call i8sort(bit_tmp,iorder,N_det)
|
||||
|
||||
N_det_beta_unique = 0
|
||||
last_key = 0_8
|
||||
do i=1,N_det
|
||||
if (bit_tmp(i) /= last_key) then
|
||||
last_key = bit_tmp(i)
|
||||
N_det_beta_unique += 1
|
||||
do k=1,N_int
|
||||
psi_det_beta_unique(k,N_det_beta_unique) = psi_det_beta(k,iorder(i))
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
|
||||
deallocate (iorder, bit_tmp)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
!==============================================================================!
|
||||
! !
|
||||
! Sorting providers !
|
||||
@ -700,177 +574,6 @@ subroutine sort_dets_by_3_highest_electrons(det_in,coef_in,det_out,coef_out, &
|
||||
|
||||
end
|
||||
|
||||
!==============================================================================!
|
||||
! !
|
||||
! Alpha x Beta Matrix !
|
||||
! !
|
||||
!==============================================================================!
|
||||
|
||||
BEGIN_PROVIDER [ double precision, psi_svd_matrix, (N_det_alpha_unique,N_det_beta_unique,N_states) ]
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Matrix of wf coefficients. Outer product of alpha and beta determinants
|
||||
END_DOC
|
||||
integer :: i,j,k
|
||||
integer(bit_kind) :: tmp_det(N_int,2)
|
||||
integer :: idx
|
||||
integer, external :: get_index_in_psi_det_sorted_bit
|
||||
logical, external :: is_in_wavefunction
|
||||
|
||||
psi_svd_matrix = 0.d0
|
||||
do j=1,N_det_beta_unique
|
||||
do k=1,N_int
|
||||
tmp_det(k,2) = psi_det_beta_unique(k,j)
|
||||
enddo
|
||||
do i=1,N_det_alpha_unique
|
||||
do k=1,N_int
|
||||
tmp_det(k,1) = psi_det_alpha_unique(k,i)
|
||||
enddo
|
||||
idx = get_index_in_psi_det_sorted_bit(tmp_det,N_int)
|
||||
if (idx > 0) then
|
||||
do k=1,N_states
|
||||
psi_svd_matrix(i,j,k) = psi_coef_sorted_bit(idx,k)
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
subroutine create_wf_of_psi_svd_matrix
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Matrix of wf coefficients. Outer product of alpha and beta determinants
|
||||
END_DOC
|
||||
integer :: i,j,k
|
||||
integer(bit_kind) :: tmp_det(N_int,2)
|
||||
integer :: idx
|
||||
integer, external :: get_index_in_psi_det_sorted_bit
|
||||
logical, external :: is_in_wavefunction
|
||||
double precision :: norm(N_states)
|
||||
|
||||
call generate_all_alpha_beta_det_products
|
||||
norm = 0.d0
|
||||
do j=1,N_det_beta_unique
|
||||
do k=1,N_int
|
||||
tmp_det(k,2) = psi_det_beta_unique(k,j)
|
||||
enddo
|
||||
do i=1,N_det_alpha_unique
|
||||
do k=1,N_int
|
||||
tmp_det(k,1) = psi_det_alpha_unique(k,i)
|
||||
enddo
|
||||
idx = get_index_in_psi_det_sorted_bit(tmp_det,N_int)
|
||||
if (idx > 0) then
|
||||
do k=1,N_states
|
||||
psi_coef_sorted_bit(idx,k) = psi_svd_matrix(i,j,k)
|
||||
norm(k) += psi_svd_matrix(i,j,k)
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
do k=1,N_states
|
||||
norm(k) = 1.d0/dsqrt(norm(k))
|
||||
do i=1,N_det
|
||||
psi_coef_sorted_bit(i,k) = psi_coef_sorted_bit(i,k)*norm(k)
|
||||
enddo
|
||||
enddo
|
||||
psi_det = psi_det_sorted_bit
|
||||
psi_coef = psi_coef_sorted_bit
|
||||
TOUCH psi_det psi_coef
|
||||
psi_det = psi_det_sorted
|
||||
psi_coef = psi_coef_sorted
|
||||
norm(1) = 0.d0
|
||||
do i=1,N_det
|
||||
norm(1) += psi_average_norm_contrib_sorted(i)
|
||||
if (norm(1) >= 0.999999d0) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
N_det = min(i,N_det)
|
||||
SOFT_TOUCH psi_det psi_coef N_det
|
||||
|
||||
end
|
||||
|
||||
subroutine generate_all_alpha_beta_det_products
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Create a wave function from all possible alpha x beta determinants
|
||||
END_DOC
|
||||
integer :: i,j,k,l
|
||||
integer :: idx
|
||||
integer, external :: get_index_in_psi_det_sorted_bit
|
||||
integer(bit_kind), allocatable :: tmp_det(:,:,:)
|
||||
logical, external :: is_in_wavefunction
|
||||
|
||||
allocate (tmp_det(N_int,2,N_det_alpha_unique))
|
||||
do j=1,N_det_beta_unique
|
||||
l = 1
|
||||
do i=1,N_det_alpha_unique
|
||||
do k=1,N_int
|
||||
tmp_det(k,1,l) = psi_det_alpha_unique(k,i)
|
||||
tmp_det(k,2,l) = psi_det_beta_unique (k,j)
|
||||
enddo
|
||||
if (.not.is_in_wavefunction(tmp_det(1,1,l),N_int,N_det)) then
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
call fill_H_apply_buffer_no_selection(l-1, tmp_det, N_int, 1)
|
||||
enddo
|
||||
deallocate (tmp_det)
|
||||
call copy_H_apply_buffer_to_wf
|
||||
SOFT_TOUCH psi_det psi_coef N_det
|
||||
end
|
||||
|
||||
BEGIN_PROVIDER [ double precision, psi_svd_alpha, (N_det_alpha_unique,N_det_alpha_unique,N_states) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_svd_beta , (N_det_beta_unique,N_det_beta_unique,N_states) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_svd_coefs, (N_det_beta_unique,N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! SVD wave function
|
||||
END_DOC
|
||||
|
||||
integer :: lwork, info, istate
|
||||
double precision, allocatable :: work(:), tmp(:,:), copy(:,:)
|
||||
allocate (work(1),tmp(N_det_beta_unique,N_det_beta_unique), &
|
||||
copy(size(psi_svd_matrix,1),size(psi_svd_matrix,2)))
|
||||
|
||||
do istate = 1,N_states
|
||||
copy(:,:) = psi_svd_matrix(:,:,istate)
|
||||
lwork=-1
|
||||
call dgesvd('A','A', N_det_alpha_unique, N_det_beta_unique, &
|
||||
copy, size(copy,1), &
|
||||
psi_svd_coefs(1,istate), psi_svd_alpha(1,1,istate), &
|
||||
size(psi_svd_alpha,1), &
|
||||
tmp, size(psi_svd_beta,2), &
|
||||
work, lwork, info)
|
||||
lwork = work(1)
|
||||
deallocate(work)
|
||||
allocate(work(lwork))
|
||||
call dgesvd('A','A', N_det_alpha_unique, N_det_beta_unique, &
|
||||
copy, size(copy,1), &
|
||||
psi_svd_coefs(1,istate), psi_svd_alpha(1,1,istate), &
|
||||
size(psi_svd_alpha,1), &
|
||||
tmp, size(psi_svd_beta,2), &
|
||||
work, lwork, info)
|
||||
deallocate(work)
|
||||
if (info /= 0) then
|
||||
print *, irp_here//': error in det SVD'
|
||||
stop 1
|
||||
endif
|
||||
integer :: i,j
|
||||
do j=1,N_det_beta_unique
|
||||
do i=1,N_det_beta_unique
|
||||
psi_svd_beta(i,j,istate) = tmp(j,i)
|
||||
enddo
|
||||
enddo
|
||||
deallocate(tmp,copy)
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
!==============================================================================!
|
||||
! !
|
||||
! Read/write routines !
|
||||
|
||||
@ -1,12 +1,15 @@
|
||||
spindeterminants
|
||||
n_det_alpha integer
|
||||
n_det_beta integer
|
||||
n_det integer
|
||||
n_int integer
|
||||
bit_kind integer
|
||||
n_states integer
|
||||
psi_det_alpha integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_alpha)
|
||||
psi_det_beta integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_beta)
|
||||
psi_coef_matrix double precision (spindeterminants_n_det_alpha,spindeterminants_n_det_beta,spindeterminants_n_states)
|
||||
psi_coef_matrix_rows integer (spindeterminants_n_det)
|
||||
psi_coef_matrix_columns integer (spindeterminants_n_det)
|
||||
psi_coef_matrix_values double precision (spindeterminants_n_det,spindeterminants_n_states)
|
||||
n_svd_coefs integer
|
||||
psi_svd_alpha double precision (spindeterminants_n_det_alpha,spindeterminants_n_svd_coefs,spindeterminants_n_states)
|
||||
psi_svd_beta double precision (spindeterminants_n_det_beta,spindeterminants_n_svd_coefs,spindeterminants_n_states)
|
||||
|
||||
@ -1,3 +1,296 @@
|
||||
!==============================================================================!
|
||||
! !
|
||||
! Independent alpha/beta parts !
|
||||
! !
|
||||
!==============================================================================!
|
||||
|
||||
use bitmasks
|
||||
|
||||
integer*8 function spin_det_search_key(det,Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Return an integer*8 corresponding to a determinant index for searching
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: det(Nint)
|
||||
integer :: i
|
||||
spin_det_search_key = det(1)
|
||||
do i=2,Nint
|
||||
spin_det_search_key = ieor(spin_det_search_key,det(i))
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_alpha, (N_int,psi_det_size) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! List of alpha determinants of psi_det
|
||||
END_DOC
|
||||
integer :: i,k
|
||||
|
||||
do i=1,N_det
|
||||
do k=1,N_int
|
||||
psi_det_alpha(k,i) = psi_det(k,1,i)
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_beta, (N_int,psi_det_size) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! List of beta determinants of psi_det
|
||||
END_DOC
|
||||
integer :: i,k
|
||||
|
||||
do i=1,N_det
|
||||
do k=1,N_int
|
||||
psi_det_beta(k,i) = psi_det(k,2,i)
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_alpha_unique, (N_int,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ integer, N_det_alpha_unique ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Unique alpha determinants
|
||||
END_DOC
|
||||
|
||||
integer :: i,k
|
||||
integer, allocatable :: iorder(:)
|
||||
integer*8, allocatable :: bit_tmp(:)
|
||||
integer*8 :: last_key
|
||||
integer*8, external :: spin_det_search_key
|
||||
|
||||
allocate ( iorder(N_det), bit_tmp(N_det))
|
||||
|
||||
do i=1,N_det
|
||||
iorder(i) = i
|
||||
bit_tmp(i) = spin_det_search_key(psi_det_alpha(1,i),N_int)
|
||||
enddo
|
||||
|
||||
call i8sort(bit_tmp,iorder,N_det)
|
||||
|
||||
N_det_alpha_unique = 0
|
||||
last_key = 0_8
|
||||
do i=1,N_det
|
||||
if (bit_tmp(i) /= last_key) then
|
||||
last_key = bit_tmp(i)
|
||||
N_det_alpha_unique += 1
|
||||
do k=1,N_int
|
||||
psi_det_alpha_unique(k,N_det_alpha_unique) = psi_det_alpha(k,iorder(i))
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
|
||||
deallocate (iorder, bit_tmp)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_beta_unique, (N_int,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ integer, N_det_beta_unique ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Unique beta determinants
|
||||
END_DOC
|
||||
|
||||
integer :: i,k
|
||||
integer, allocatable :: iorder(:)
|
||||
integer*8, allocatable :: bit_tmp(:)
|
||||
integer*8 :: last_key
|
||||
integer*8, external :: spin_det_search_key
|
||||
|
||||
allocate ( iorder(N_det), bit_tmp(N_det))
|
||||
|
||||
do i=1,N_det
|
||||
iorder(i) = i
|
||||
bit_tmp(i) = spin_det_search_key(psi_det_beta(1,i),N_int)
|
||||
enddo
|
||||
|
||||
call i8sort(bit_tmp,iorder,N_det)
|
||||
|
||||
N_det_beta_unique = 0
|
||||
last_key = 0_8
|
||||
do i=1,N_det
|
||||
if (bit_tmp(i) /= last_key) then
|
||||
last_key = bit_tmp(i)
|
||||
N_det_beta_unique += 1
|
||||
do k=1,N_int
|
||||
psi_det_beta_unique(k,N_det_beta_unique) = psi_det_beta(k,iorder(i))
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
|
||||
deallocate (iorder, bit_tmp)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
integer function get_index_in_psi_det_alpha_unique(key,Nint)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! Returns the index of the determinant in the ``psi_det_alpha_unique`` array
|
||||
END_DOC
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: key(Nint)
|
||||
|
||||
integer :: i, ibegin, iend, istep, l
|
||||
integer*8 :: det_ref, det_search
|
||||
integer*8, external :: spin_det_search_key
|
||||
logical :: is_in_wavefunction
|
||||
|
||||
is_in_wavefunction = .False.
|
||||
get_index_in_psi_det_alpha_unique = 0
|
||||
ibegin = 1
|
||||
iend = N_det_alpha_unique + 1
|
||||
|
||||
!DIR$ FORCEINLINE
|
||||
det_ref = spin_det_search_key(key,Nint)
|
||||
!DIR$ FORCEINLINE
|
||||
det_search = spin_det_search_key(psi_det_alpha_unique(1,1),Nint)
|
||||
|
||||
istep = ishft(iend-ibegin,-1)
|
||||
i=ibegin+istep
|
||||
do while (istep > 0)
|
||||
!DIR$ FORCEINLINE
|
||||
det_search = spin_det_search_key(psi_det_alpha_unique(1,i),Nint)
|
||||
if ( det_search > det_ref ) then
|
||||
iend = i
|
||||
else if ( det_search == det_ref ) then
|
||||
exit
|
||||
else
|
||||
ibegin = i
|
||||
endif
|
||||
istep = ishft(iend-ibegin,-1)
|
||||
i = ibegin + istep
|
||||
end do
|
||||
|
||||
!DIR$ FORCEINLINE
|
||||
do while (spin_det_search_key(psi_det_alpha_unique(1,i),Nint) == det_ref)
|
||||
i = i-1
|
||||
if (i == 0) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
i += 1
|
||||
|
||||
if (i > N_det_alpha_unique) then
|
||||
return
|
||||
endif
|
||||
|
||||
!DIR$ FORCEINLINE
|
||||
do while (spin_det_search_key(psi_det_alpha_unique(1,i),Nint) == det_ref)
|
||||
if (key(1) /= psi_det_alpha_unique(1,i)) then
|
||||
continue
|
||||
else
|
||||
is_in_wavefunction = .True.
|
||||
!DIR$ IVDEP
|
||||
!DIR$ LOOP COUNT MIN(3)
|
||||
do l=2,Nint
|
||||
if (key(l) /= psi_det_alpha_unique(l,i)) then
|
||||
is_in_wavefunction = .False.
|
||||
endif
|
||||
enddo
|
||||
if (is_in_wavefunction) then
|
||||
get_index_in_psi_det_alpha_unique = i
|
||||
return
|
||||
endif
|
||||
endif
|
||||
i += 1
|
||||
if (i > N_det_alpha_unique) then
|
||||
return
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
integer function get_index_in_psi_det_beta_unique(key,Nint)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! Returns the index of the determinant in the ``psi_det_beta_unique`` array
|
||||
END_DOC
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: key(Nint)
|
||||
|
||||
integer :: i, ibegin, iend, istep, l
|
||||
integer*8 :: det_ref, det_search
|
||||
integer*8, external :: spin_det_search_key
|
||||
logical :: is_in_wavefunction
|
||||
|
||||
is_in_wavefunction = .False.
|
||||
get_index_in_psi_det_beta_unique = 0
|
||||
ibegin = 1
|
||||
iend = N_det_beta_unique + 1
|
||||
|
||||
!DIR$ FORCEINLINE
|
||||
det_ref = spin_det_search_key(key,Nint)
|
||||
!DIR$ FORCEINLINE
|
||||
det_search = spin_det_search_key(psi_det_beta_unique(1,1),Nint)
|
||||
|
||||
istep = ishft(iend-ibegin,-1)
|
||||
i=ibegin+istep
|
||||
do while (istep > 0)
|
||||
!DIR$ FORCEINLINE
|
||||
det_search = spin_det_search_key(psi_det_beta_unique(1,i),Nint)
|
||||
if ( det_search > det_ref ) then
|
||||
iend = i
|
||||
else if ( det_search == det_ref ) then
|
||||
exit
|
||||
else
|
||||
ibegin = i
|
||||
endif
|
||||
istep = ishft(iend-ibegin,-1)
|
||||
i = ibegin + istep
|
||||
end do
|
||||
|
||||
!DIR$ FORCEINLINE
|
||||
do while (spin_det_search_key(psi_det_beta_unique(1,i),Nint) == det_ref)
|
||||
i = i-1
|
||||
if (i == 0) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
i += 1
|
||||
|
||||
if (i > N_det_beta_unique) then
|
||||
return
|
||||
endif
|
||||
|
||||
!DIR$ FORCEINLINE
|
||||
do while (spin_det_search_key(psi_det_beta_unique(1,i),Nint) == det_ref)
|
||||
if (key(1) /= psi_det_beta_unique(1,i)) then
|
||||
continue
|
||||
else
|
||||
is_in_wavefunction = .True.
|
||||
!DIR$ IVDEP
|
||||
!DIR$ LOOP COUNT MIN(3)
|
||||
do l=2,Nint
|
||||
if (key(l) /= psi_det_beta_unique(l,i)) then
|
||||
is_in_wavefunction = .False.
|
||||
endif
|
||||
enddo
|
||||
if (is_in_wavefunction) then
|
||||
get_index_in_psi_det_beta_unique = i
|
||||
return
|
||||
endif
|
||||
endif
|
||||
i += 1
|
||||
if (i > N_det_beta_unique) then
|
||||
return
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
|
||||
subroutine write_spindeterminants
|
||||
use bitmasks
|
||||
implicit none
|
||||
@ -11,6 +304,7 @@ subroutine write_spindeterminants
|
||||
N_int2 = (N_int*bit_kind)/8
|
||||
call ezfio_set_spindeterminants_n_det_alpha(N_det_alpha_unique)
|
||||
call ezfio_set_spindeterminants_n_det_beta(N_det_beta_unique)
|
||||
call ezfio_set_spindeterminants_n_det(N_det)
|
||||
call ezfio_set_spindeterminants_n_int(N_int)
|
||||
call ezfio_set_spindeterminants_bit_kind(bit_kind)
|
||||
call ezfio_set_spindeterminants_n_states(N_states)
|
||||
@ -39,7 +333,9 @@ subroutine write_spindeterminants
|
||||
call ezfio_set_spindeterminants_psi_det_beta(psi_det_beta_unique)
|
||||
deallocate(tmpdet)
|
||||
|
||||
call ezfio_set_spindeterminants_psi_coef_matrix(psi_svd_matrix)
|
||||
call ezfio_set_spindeterminants_psi_coef_matrix_values(psi_svd_matrix_values)
|
||||
call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_svd_matrix_rows)
|
||||
call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_svd_matrix_columns)
|
||||
|
||||
integer :: n_svd_coefs
|
||||
double precision :: norm, f
|
||||
@ -49,7 +345,7 @@ subroutine write_spindeterminants
|
||||
do k=1,N_states
|
||||
norm -= psi_svd_coefs(n_svd_coefs,k)*psi_svd_coefs(n_svd_coefs,k)
|
||||
enddo
|
||||
if (norm < 1.d-6) then
|
||||
if (norm < 1.d-4) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
@ -89,3 +385,231 @@ subroutine write_spindeterminants
|
||||
deallocate(dtmp)
|
||||
|
||||
end
|
||||
|
||||
|
||||
!==============================================================================!
|
||||
! !
|
||||
! Alpha x Beta Matrix !
|
||||
! !
|
||||
!==============================================================================!
|
||||
|
||||
BEGIN_PROVIDER [ double precision, psi_svd_matrix_values, (N_det,N_states) ]
|
||||
&BEGIN_PROVIDER [ integer, psi_svd_matrix_rows, (N_det) ]
|
||||
&BEGIN_PROVIDER [ integer, psi_svd_matrix_columns, (N_det) ]
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Matrix of wf coefficients. Outer product of alpha and beta determinants
|
||||
END_DOC
|
||||
integer :: i,j,k, l
|
||||
integer(bit_kind) :: tmp_det(N_int,2)
|
||||
integer :: idx
|
||||
integer, external :: get_index_in_psi_det_sorted_bit
|
||||
logical, external :: is_in_wavefunction
|
||||
|
||||
|
||||
PROVIDE psi_coef_sorted_bit
|
||||
|
||||
! l=0
|
||||
! do j=1,N_det_beta_unique
|
||||
! do k=1,N_int
|
||||
! tmp_det(k,2) = psi_det_beta_unique(k,j)
|
||||
! enddo
|
||||
! do i=1,N_det_alpha_unique
|
||||
! do k=1,N_int
|
||||
! tmp_det(k,1) = psi_det_alpha_unique(k,i)
|
||||
! enddo
|
||||
! idx = get_index_in_psi_det_sorted_bit(tmp_det,N_int)
|
||||
! if (idx > 0) then
|
||||
! l += 1
|
||||
! psi_svd_matrix_rows(l) = i
|
||||
! psi_svd_matrix_columns(l) = j
|
||||
! do k=1,N_states
|
||||
! psi_svd_matrix_values(l,k) = psi_coef_sorted_bit(idx,k)
|
||||
! enddo
|
||||
! endif
|
||||
! enddo
|
||||
! enddo
|
||||
! ASSERT (l == N_det)
|
||||
|
||||
integer, allocatable :: iorder(:), to_sort(:)
|
||||
integer, external :: get_index_in_psi_det_alpha_unique
|
||||
integer, external :: get_index_in_psi_det_beta_unique
|
||||
allocate(iorder(N_det), to_sort(N_det))
|
||||
do k=1,N_det
|
||||
i = get_index_in_psi_det_alpha_unique(psi_det(1,1,k),N_int)
|
||||
j = get_index_in_psi_det_beta_unique (psi_det(1,2,k),N_int)
|
||||
do l=1,N_states
|
||||
psi_svd_matrix_values(k,l) = psi_coef(k,l)
|
||||
enddo
|
||||
psi_svd_matrix_rows(k) = i
|
||||
psi_svd_matrix_columns(k) = j
|
||||
to_sort(k) = N_det_alpha_unique * (j-1) + i
|
||||
iorder(k) = k
|
||||
enddo
|
||||
call isort(to_sort, iorder, N_det)
|
||||
call iset_order(psi_svd_matrix_rows,iorder,N_det)
|
||||
call iset_order(psi_svd_matrix_columns,iorder,N_det)
|
||||
call dset_order(psi_svd_matrix_values,iorder,N_det)
|
||||
deallocate(iorder,to_sort)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, psi_svd_matrix, (N_det_alpha_unique,N_det_beta_unique,N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Matrix of wf coefficients. Outer product of alpha and beta determinants
|
||||
END_DOC
|
||||
integer :: i,j,k,istate
|
||||
psi_svd_matrix = 0.d0
|
||||
do k=1,N_det
|
||||
i = psi_svd_matrix_rows(k)
|
||||
j = psi_svd_matrix_columns(k)
|
||||
do istate=1,N_states
|
||||
psi_svd_matrix(i,j,istate) = psi_svd_matrix_values(k,istate)
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
subroutine create_wf_of_psi_svd_matrix
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Matrix of wf coefficients. Outer product of alpha and beta determinants
|
||||
END_DOC
|
||||
integer :: i,j,k
|
||||
integer(bit_kind) :: tmp_det(N_int,2)
|
||||
integer :: idx
|
||||
integer, external :: get_index_in_psi_det_sorted_bit
|
||||
logical, external :: is_in_wavefunction
|
||||
double precision :: norm(N_states)
|
||||
|
||||
call generate_all_alpha_beta_det_products
|
||||
norm = 0.d0
|
||||
do j=1,N_det_beta_unique
|
||||
do k=1,N_int
|
||||
tmp_det(k,2) = psi_det_beta_unique(k,j)
|
||||
enddo
|
||||
do i=1,N_det_alpha_unique
|
||||
do k=1,N_int
|
||||
tmp_det(k,1) = psi_det_alpha_unique(k,i)
|
||||
enddo
|
||||
idx = get_index_in_psi_det_sorted_bit(tmp_det,N_int)
|
||||
if (idx > 0) then
|
||||
do k=1,N_states
|
||||
psi_coef_sorted_bit(idx,k) = psi_svd_matrix(i,j,k)
|
||||
norm(k) += psi_svd_matrix(i,j,k)
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
do k=1,N_states
|
||||
norm(k) = 1.d0/dsqrt(norm(k))
|
||||
do i=1,N_det
|
||||
psi_coef_sorted_bit(i,k) = psi_coef_sorted_bit(i,k)*norm(k)
|
||||
enddo
|
||||
enddo
|
||||
psi_det = psi_det_sorted_bit
|
||||
psi_coef = psi_coef_sorted_bit
|
||||
TOUCH psi_det psi_coef
|
||||
psi_det = psi_det_sorted
|
||||
psi_coef = psi_coef_sorted
|
||||
norm(1) = 0.d0
|
||||
do i=1,N_det
|
||||
norm(1) += psi_average_norm_contrib_sorted(i)
|
||||
if (norm(1) >= 0.999999d0) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
N_det = min(i,N_det)
|
||||
SOFT_TOUCH psi_det psi_coef N_det
|
||||
|
||||
end
|
||||
|
||||
subroutine generate_all_alpha_beta_det_products
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Create a wave function from all possible alpha x beta determinants
|
||||
END_DOC
|
||||
integer :: i,j,k,l
|
||||
integer :: idx, iproc
|
||||
integer, external :: get_index_in_psi_det_sorted_bit
|
||||
integer(bit_kind), allocatable :: tmp_det(:,:,:)
|
||||
logical, external :: is_in_wavefunction
|
||||
integer, external :: omp_get_thread_num
|
||||
|
||||
!$OMP PARALLEL DEFAULT(NONE) SHARED(psi_coef_sorted_bit,N_det_beta_unique,&
|
||||
!$OMP N_det_alpha_unique, N_int, psi_det_alpha_unique, psi_det_beta_unique,&
|
||||
!$OMP N_det) &
|
||||
!$OMP PRIVATE(i,j,k,l,tmp_det,idx,iproc)
|
||||
!$ iproc = omp_get_thread_num()
|
||||
allocate (tmp_det(N_int,2,N_det_alpha_unique))
|
||||
!$OMP DO
|
||||
do j=1,N_det_beta_unique
|
||||
l = 1
|
||||
do i=1,N_det_alpha_unique
|
||||
do k=1,N_int
|
||||
tmp_det(k,1,l) = psi_det_alpha_unique(k,i)
|
||||
tmp_det(k,2,l) = psi_det_beta_unique (k,j)
|
||||
enddo
|
||||
if (.not.is_in_wavefunction(tmp_det(1,1,l),N_int,N_det)) then
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
call fill_H_apply_buffer_no_selection(l-1, tmp_det, N_int, iproc)
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
deallocate(tmp_det)
|
||||
!$OMP END PARALLEL
|
||||
deallocate (tmp_det)
|
||||
call copy_H_apply_buffer_to_wf
|
||||
SOFT_TOUCH psi_det psi_coef N_det
|
||||
end
|
||||
|
||||
BEGIN_PROVIDER [ double precision, psi_svd_alpha, (N_det_alpha_unique,N_det_alpha_unique,N_states) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_svd_beta , (N_det_beta_unique,N_det_beta_unique,N_states) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_svd_coefs, (N_det_beta_unique,N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! SVD wave function
|
||||
END_DOC
|
||||
|
||||
integer :: lwork, info, istate
|
||||
double precision, allocatable :: work(:), tmp(:,:), copy(:,:)
|
||||
allocate (work(1),tmp(N_det_beta_unique,N_det_beta_unique), &
|
||||
copy(size(psi_svd_matrix,1),size(psi_svd_matrix,2)))
|
||||
|
||||
do istate = 1,N_states
|
||||
copy(:,:) = psi_svd_matrix(:,:,istate)
|
||||
lwork=-1
|
||||
call dgesvd('A','A', N_det_alpha_unique, N_det_beta_unique, &
|
||||
copy, size(copy,1), &
|
||||
psi_svd_coefs(1,istate), psi_svd_alpha(1,1,istate), &
|
||||
size(psi_svd_alpha,1), &
|
||||
tmp, size(psi_svd_beta,2), &
|
||||
work, lwork, info)
|
||||
lwork = work(1)
|
||||
deallocate(work)
|
||||
allocate(work(lwork))
|
||||
call dgesvd('A','A', N_det_alpha_unique, N_det_beta_unique, &
|
||||
copy, size(copy,1), &
|
||||
psi_svd_coefs(1,istate), psi_svd_alpha(1,1,istate), &
|
||||
size(psi_svd_alpha,1), &
|
||||
tmp, size(psi_svd_beta,2), &
|
||||
work, lwork, info)
|
||||
deallocate(work)
|
||||
if (info /= 0) then
|
||||
print *, irp_here//': error in det SVD'
|
||||
stop 1
|
||||
endif
|
||||
integer :: i,j
|
||||
do j=1,N_det_beta_unique
|
||||
do i=1,N_det_beta_unique
|
||||
psi_svd_beta(i,j,istate) = tmp(j,i)
|
||||
enddo
|
||||
enddo
|
||||
deallocate(tmp,copy)
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
@ -1,30 +0,0 @@
|
||||
OPENMP =1
|
||||
PROFILE =0
|
||||
DEBUG = 0
|
||||
|
||||
IRPF90_FLAGS+= --align=32
|
||||
FC = ifort -g
|
||||
FCFLAGS=
|
||||
FCFLAGS+= -axAVX,SSE4.2
|
||||
FCFLAGS+= -O2
|
||||
FCFLAGS+= -ip
|
||||
FCFLAGS+= -opt-prefetch
|
||||
FCFLAGS+= -ftz
|
||||
MKL=-mkl=parallel
|
||||
|
||||
ifeq ($(PROFILE),1)
|
||||
FC += -p -g
|
||||
CXX += -pg
|
||||
endif
|
||||
|
||||
ifeq ($(OPENMP),1)
|
||||
FC += -openmp
|
||||
IRPF90_FLAGS += --openmp
|
||||
CXX += -fopenmp
|
||||
endif
|
||||
|
||||
ifeq ($(DEBUG),1)
|
||||
FC += -C -traceback -fpe0
|
||||
IRPF90_FLAGS += -a
|
||||
#FCFLAGS =-O0
|
||||
endif
|
||||
Loading…
Reference in New Issue
Block a user