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src/Dets/README.rst
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@ -50,24 +50,24 @@ Documentation
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L113>`_ `copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L/subroutine copy_H_apply_buffer_to_wf/;">`_
Copies the H_apply buffer to psi_coef. You need to touch psi_det, psi_coef and N_det Copies the H_apply buffer to psi_coef. You need to touch psi_det, psi_coef and N_det
after calling this function. after calling this function.
`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L199>`_ `fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L/subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)/;">`_
Fill the H_apply buffer with determiants for CISD Fill the H_apply buffer with determiants for CISD
`h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L14>`_ `h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L/BEGIN_PROVIDER [ logical, H_apply_buffer_allocated ]/;">`_
Buffer of determinants/coefficients/perturbative energy for H_apply. Buffer of determinants/coefficients/perturbative energy for H_apply.
Uninitialized. Filled by H_apply subroutines. Uninitialized. Filled by H_apply subroutines.
`h_apply_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L44>`_ `h_apply_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L/BEGIN_PROVIDER [ double precision, H_apply_threshold ]/;">`_
Theshold on | <Di|H|Dj> | Theshold on | <Di|H|Dj> |
`resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L63>`_ `resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L/subroutine resize_H_apply_buffer(new_size,iproc)/;">`_
Undocumented Undocumented
`cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/SC2.irp.f#L1>`_ `cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/SC2.irp.f#L/subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,convergence)/;">`_
CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not) CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not)
.br .br
dets_in : bitmasks corresponding to determinants dets_in : bitmasks corresponding to determinants
@ -83,29 +83,29 @@ Documentation
.br .br
Initial guess vectors are not necessarily orthonormal Initial guess vectors are not necessarily orthonormal
`repeat_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/SC2.irp.f#L220>`_ `repeat_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/SC2.irp.f#L/subroutine repeat_excitation(key_in,key_1,key_2,i_ok,Nint)/;">`_
Undocumented Undocumented
`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L95>`_ `connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L/integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)/;">`_
Undocumented Undocumented
`det_is_not_or_may_be_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L191>`_ `det_is_not_or_may_be_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L/logical function det_is_not_or_may_be_in_ref(key,Nint)/;">`_
If true, det is not in ref If true, det is not in ref
If false, det may be in ref If false, det may be in ref
`is_in_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L1>`_ `is_in_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L/logical function is_in_wavefunction(key,Nint,Ndet)/;">`_
Undocumented Undocumented
`key_pattern_not_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L225>`_ `key_pattern_not_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L/BEGIN_PROVIDER [ logical, key_pattern_not_in_ref, (-128:127,N_int,2) ]/;">`_
Min and max values of the integers of the keys of the reference Min and max values of the integers of the keys of the reference
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L383>`_ `davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L/subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged)/;">`_
True if the Davidson algorithm is converged True if the Davidson algorithm is converged
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L373>`_ `davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L/BEGIN_PROVIDER [ character(64), davidson_criterion ]/;">`_
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ] Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L18>`_ `davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L/subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)/;">`_
Davidson diagonalization. Davidson diagonalization.
.br .br
dets_in : bitmasks corresponding to determinants dets_in : bitmasks corresponding to determinants
@ -123,7 +123,7 @@ Documentation
.br .br
Initial guess vectors are not necessarily orthonormal Initial guess vectors are not necessarily orthonormal
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L68>`_ `davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L/subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit)/;">`_
Davidson diagonalization with specific diagonal elements of the H matrix Davidson diagonalization with specific diagonal elements of the H matrix
.br .br
H_jj : specific diagonal H matrix elements to diagonalize de Davidson H_jj : specific diagonal H matrix elements to diagonalize de Davidson
@ -143,114 +143,114 @@ Documentation
.br .br
Initial guess vectors are not necessarily orthonormal Initial guess vectors are not necessarily orthonormal
`davidson_iter_max <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L1>`_ `davidson_iter_max <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L/BEGIN_PROVIDER [ integer, davidson_iter_max ]/;">`_
Max number of Davidson iterations Max number of Davidson iterations
`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L9>`_ `davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L/BEGIN_PROVIDER [ integer, davidson_sze_max ]/;">`_
Max number of Davidson sizes Max number of Davidson sizes
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L374>`_ `davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L/&BEGIN_PROVIDER [ double precision, davidson_threshold ]/;">`_
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ] Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L273>`_ `det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/integer*8 function det_search_key(det,Nint)/;">`_
Return an integer*8 corresponding to a determinant index for searching Return an integer*8 corresponding to a determinant index for searching
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L20>`_ `n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ integer, N_det ]/;">`_
Number of determinants in the wave function Number of determinants in the wave function
`n_det_max_jacobi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L38>`_ `n_det_max_jacobi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ integer, N_det_max_jacobi ]/;">`_
Maximum number of determinants diagonalized my jacobi Maximum number of determinants diagonalized my jacobi
`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_ `n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ integer, N_states ]/;">`_
Number of states to consider Number of states to consider
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L186>`_ `psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (N_det) ]/;">`_
Contribution of determinants to the state-averaged density Contribution of determinants to the state-averaged density
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L207>`_ `psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/&BEGIN_PROVIDER [ double precision, psi_average_norm_contrib_sorted, (N_det) ]/;">`_
Wave function sorted by determinants contribution to the norm (state-averaged) Wave function sorted by determinants contribution to the norm (state-averaged)
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L150>`_ `psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]/;">`_
The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
is empty is empty
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L206>`_ `psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/&BEGIN_PROVIDER [ double precision, psi_coef_sorted, (N_det,N_states) ]/;">`_
Wave function sorted by determinants contribution to the norm (state-averaged) Wave function sorted by determinants contribution to the norm (state-averaged)
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L237>`_ `psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/&BEGIN_PROVIDER [ double precision, psi_coef_sorted_bit, (N_det,N_states) ]/;">`_
Determinants on which we apply <i|H|psi> for perturbation. Determinants on which we apply <i|H|psi> for perturbation.
o They are sorted by determinants interpreted as integers. Useful o They are sorted by determinants interpreted as integers. Useful
to accelerate the search of a determinant to accelerate the search of a determinant
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L64>`_ `psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ]/;">`_
The wave function determinants. Initialized with Hartree-Fock if the EZFIO file The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
is empty is empty
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L56>`_ `psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ integer, psi_det_size ]/;">`_
Size of the psi_det/psi_coef arrays Size of the psi_det/psi_coef arrays
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L205>`_ `psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted, (N_int,2,N_det) ]/;">`_
Wave function sorted by determinants contribution to the norm (state-averaged) Wave function sorted by determinants contribution to the norm (state-averaged)
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L236>`_ `psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit, (N_int,2,N_det) ]/;">`_
Determinants on which we apply <i|H|psi> for perturbation. Determinants on which we apply <i|H|psi> for perturbation.
o They are sorted by determinants interpreted as integers. Useful o They are sorted by determinants interpreted as integers. Useful
to accelerate the search of a determinant to accelerate the search of a determinant
`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L107>`_ `read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/subroutine read_dets(det,Nint,Ndet)/;">`_
Reads the determinants from the EZFIO file Reads the determinants from the EZFIO file
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L288>`_ `save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/subroutine save_wavefunction/;">`_
Save the wave function into the EZFIO file Save the wave function into the EZFIO file
`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L40>`_ `double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), double_exc_bitmask, (N_int, 4, N_double_exc_bitmasks) ]/;">`_
double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1 double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1
double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1 double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1
double_exc_bitmask(:,3,i) is the bitmask for holes of excitation 2 double_exc_bitmask(:,3,i) is the bitmask for holes of excitation 2
double_exc_bitmask(:,4,i) is the bitmask for particles of excitation 2 double_exc_bitmask(:,4,i) is the bitmask for particles of excitation 2
for a given couple of hole/particle excitations i. for a given couple of hole/particle excitations i.
`n_double_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L31>`_ `n_double_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L/BEGIN_PROVIDER [ integer, N_double_exc_bitmasks ]/;">`_
Number of double excitation bitmasks Number of double excitation bitmasks
`n_single_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L8>`_ `n_single_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L/BEGIN_PROVIDER [ integer, N_single_exc_bitmasks ]/;">`_
Number of single excitation bitmasks Number of single excitation bitmasks
`single_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L17>`_ `single_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), single_exc_bitmask, (N_int, 2, N_single_exc_bitmasks) ]/;">`_
single_exc_bitmask(:,1,i) is the bitmask for holes single_exc_bitmask(:,1,i) is the bitmask for holes
single_exc_bitmask(:,2,i) is the bitmask for particles single_exc_bitmask(:,2,i) is the bitmask for particles
for a given couple of hole/particle excitations i. for a given couple of hole/particle excitations i.
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L36>`_ `ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L/&BEGIN_PROVIDER [ double precision, CI_eigenvectors, (N_det,N_states) ]/;">`_
Eigenvectors/values of the CI matrix Eigenvectors/values of the CI matrix
`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L35>`_ `ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L/BEGIN_PROVIDER [ double precision, CI_electronic_energy, (N_states) ]/;">`_
Eigenvectors/values of the CI matrix Eigenvectors/values of the CI matrix
`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L18>`_ `ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L/BEGIN_PROVIDER [ double precision, CI_energy, (N_states) ]/;">`_
N_states lowest eigenvalues of the CI matrix N_states lowest eigenvalues of the CI matrix
`diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L1>`_ `diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L/BEGIN_PROVIDER [ character*(64), diag_algorithm ]/;">`_
Diagonalization algorithm (Davidson or Lapack) Diagonalization algorithm (Davidson or Lapack)
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L73>`_ `diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L/subroutine diagonalize_CI/;">`_
Replace the coefficients of the CI states by the coefficients of the Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix eigenstates of the CI matrix
`ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L19>`_ `ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L/&BEGIN_PROVIDER [ double precision, CI_SC2_eigenvectors, (N_det,N_states) ]/;">`_
Eigenvectors/values of the CI matrix Eigenvectors/values of the CI matrix
`ci_sc2_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L18>`_ `ci_sc2_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L/BEGIN_PROVIDER [ double precision, CI_SC2_electronic_energy, (N_states) ]/;">`_
Eigenvectors/values of the CI matrix Eigenvectors/values of the CI matrix
`ci_sc2_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L1>`_ `ci_sc2_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L/BEGIN_PROVIDER [ double precision, CI_SC2_energy, (N_states) ]/;">`_
N_states lowest eigenvalues of the CI matrix N_states lowest eigenvalues of the CI matrix
`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L38>`_ `diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L/subroutine diagonalize_CI_SC2/;">`_
Replace the coefficients of the CI states by the coefficients of the Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix eigenstates of the CI matrix
`filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L2>`_ `filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L/subroutine filter_connected(key1,key2,Nint,sze,idx)/;">`_
Filters out the determinants that are not connected by H Filters out the determinants that are not connected by H
.br .br
returns the array idx which contains the index of the returns the array idx which contains the index of the
@ -261,7 +261,7 @@ Documentation
.br .br
idx(0) is the number of determinants that interact with key1 idx(0) is the number of determinants that interact with key1
`filter_connected_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L101>`_ `filter_connected_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L/subroutine filter_connected_davidson(key1,key2,Nint,sze,idx)/;">`_
Filters out the determinants that are not connected by H Filters out the determinants that are not connected by H
.br .br
returns the array idx which contains the index of the returns the array idx which contains the index of the
@ -272,7 +272,7 @@ Documentation
.br .br
idx(0) is the number of determinants that interact with key1 idx(0) is the number of determinants that interact with key1
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L233>`_ `filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L/subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)/;">`_
returns the array idx which contains the index of the returns the array idx which contains the index of the
.br .br
determinants in the array key1 that interact determinants in the array key1 that interact
@ -281,7 +281,7 @@ Documentation
.br .br
idx(0) is the number of determinants that interact with key1 idx(0) is the number of determinants that interact with key1
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L332>`_ `filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L/subroutine filter_connected_i_H_psi0_SC2(key1,key2,Nint,sze,idx,idx_repeat)/;">`_
standard filter_connected_i_H_psi but returns in addition standard filter_connected_i_H_psi but returns in addition
.br .br
the array of the index of the non connected determinants to key1 the array of the index of the non connected determinants to key1
@ -292,69 +292,69 @@ Documentation
.br .br
to repeat the excitations to repeat the excitations
`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L1>`_ `get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L/subroutine get_s2(key_i,key_j,phase,Nint)/;">`_
Returns <S^2> Returns <S^2>
`get_s2_u0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L46>`_ `get_s2_u0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L/subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)/;">`_
Undocumented Undocumented
`s_z <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L36>`_ `s_z <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L/BEGIN_PROVIDER [ double precision, S_z ]/;">`_
Undocumented Undocumented
`s_z2_sz <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L37>`_ `s_z2_sz <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L/&BEGIN_PROVIDER [ double precision, S_z2_Sz ]/;">`_
Undocumented Undocumented
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L721>`_ `a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine a_operator(iorb,ispin,key,hjj,Nint,na,nb)/;">`_
Needed for diag_H_mat_elem Needed for diag_H_mat_elem
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L766>`_ `ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine ac_operator(iorb,ispin,key,hjj,Nint,na,nb)/;">`_
Needed for diag_H_mat_elem Needed for diag_H_mat_elem
`decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L76>`_ `decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)/;">`_
Decodes the exc arrays returned by get_excitation. Decodes the exc arrays returned by get_excitation.
h1,h2 : Holes h1,h2 : Holes
p1,p2 : Particles p1,p2 : Particles
s1,s2 : Spins (1:alpha, 2:beta) s1,s2 : Spins (1:alpha, 2:beta)
degree : Degree of excitation degree : Degree of excitation
`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L898>`_ `det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/BEGIN_PROVIDER [ integer*8, det_connections, (N_con_int,N_det) ]/;">`_
.br .br
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L659>`_ `diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/double precision function diag_H_mat_elem(det_in,Nint)/;">`_
Computes <i|H|i> Computes <i|H|i>
`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L141>`_ `get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine get_double_excitation(det1,det2,exc,phase,Nint)/;">`_
Returns the two excitation operators between two doubly excited determinants and the phase Returns the two excitation operators between two doubly excited determinants and the phase
`get_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L30>`_ `get_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine get_excitation(det1,det2,exc,degree,phase,Nint)/;">`_
Returns the excitation operators between two determinants and the phase Returns the excitation operators between two determinants and the phase
`get_excitation_degree <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1>`_ `get_excitation_degree <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine get_excitation_degree(key1,key2,degree,Nint)/;">`_
Returns the excitation degree between two determinants Returns the excitation degree between two determinants
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L575>`_ `get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx)/;">`_
Applies get_excitation_degree to an array of determinants Applies get_excitation_degree to an array of determinants
`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L274>`_ `get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine get_mono_excitation(det1,det2,exc,phase,Nint)/;">`_
Returns the excitation operator between two singly excited determinants and the phase Returns the excitation operator between two singly excited determinants and the phase
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L814>`_ `get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine get_occ_from_key(key,occ,Nint)/;">`_
Returns a list of occupation numbers from a bitstring Returns a list of occupation numbers from a bitstring
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L830>`_ `h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)/;">`_
Computes v_0 = H|u_0> Computes v_0 = H|u_0>
.br .br
n : number of determinants n : number of determinants
.br .br
H_jj : array of <j|H|j> H_jj : array of <j|H|j>
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L355>`_ `i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine i_H_j(key_i,key_j,Nint,hij)/;">`_
Returns <i|H|j> where i and j are determinants Returns <i|H|j> where i and j are determinants
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L491>`_ `i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)/;">`_
<key|H|psi> for the various Nstates <key|H|psi> for the various Nstates
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L527>`_ `i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine i_H_psi_SC2(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx_repeat)/;">`_
<key|H|psi> for the various Nstate <key|H|psi> for the various Nstate
.br .br
returns in addition returns in addition
@ -367,10 +367,10 @@ Documentation
.br .br
to repeat the excitations to repeat the excitations
`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L890>`_ `n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/BEGIN_PROVIDER [ integer, N_con_int ]/;">`_
Number of integers to represent the connections between determinants Number of integers to represent the connections between determinants
`h_matrix_all_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/utils.irp.f#L1>`_ `h_matrix_all_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/utils.irp.f#L/BEGIN_PROVIDER [ double precision, H_matrix_all_dets,(N_det,N_det) ]/;">`_
H matrix on the basis of the slater deter;inants defined by psi_det H matrix on the basis of the slater deter;inants defined by psi_det

43
src/Hartree_Fock/Fock_matrix.irp.f
View File

@ -217,3 +217,46 @@ BEGIN_PROVIDER [ double precision, HF_energy ]
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ]
implicit none
BEGIN_DOC
! Fock matrix in AO basis set
END_DOC
if (elec_alpha_num == elec_beta_num) then
integer :: i,j
do j=1,ao_num
!DIR$ VECTOR ALIGNED
do i=1,ao_num_align
Fock_matrix_ao(i,j) = Fock_matrix_alpha_ao(i,j)
enddo
enddo
else
double precision, allocatable :: T(:,:), M(:,:)
! F_ao = S C F_mo C^t S
allocate (T(mo_tot_num_align,mo_tot_num),M(ao_num_align,mo_tot_num))
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
ao_overlap, size(ao_overlap,1), &
mo_coef, size(mo_coef,1), &
0.d0, &
M, size(M,1))
call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, &
M, size(M,1), &
Fock_matrix_mo, size(Fock_matrix_mo,1), &
0.d0, &
T, size(T,1))
call dgemm('N','T', mo_tot_num,ao_num,mo_tot_num, 1.d0, &
T, size(T,1), &
mo_coef, size(mo_coef,1), &
0.d0, &
M, size(M,1))
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
M, size(M,1), &
ao_overlap, size(ao_overlap,1), &
0.d0, &
Fock_matrix_ao, size(Fock_matrix_ao,1))
deallocate(T)
endif
END_PROVIDER

98
src/Hartree_Fock/HF_density_matrix_ao.irp.f
View File

@ -1,46 +1,27 @@
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_num) ] BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_num) ]
&BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num_align,ao_num) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Alpha and Beta density matrix in the AO basis ! Alpha density matrix in the AO basis
END_DOC END_DOC
integer :: i,j,k,l1,l2
integer, allocatable :: mo_occ(:,:)
allocate ( mo_occ(elec_alpha_num,2) ) call dgemm('N','T',ao_num,ao_num,elec_alpha_num,1.d0, &
call bitstring_to_list( HF_bitmask(1,1), mo_occ(1,1), j, N_int) mo_coef, size(mo_coef,1), &
ASSERT ( j==elec_alpha_num ) mo_coef, size(mo_coef,1), 0.d0, &
HF_density_matrix_ao_alpha, size(HF_density_matrix_ao_alpha,1))
END_PROVIDER
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num_align,ao_num) ]
implicit none
BEGIN_DOC
! Beta density matrix in the AO basis
END_DOC
call bitstring_to_list( HF_bitmask(1,2), mo_occ(1,2), j, N_int) call dgemm('N','T',ao_num,ao_num,elec_beta_num,1.d0, &
ASSERT ( j==elec_beta_num ) mo_coef, size(mo_coef,1), &
mo_coef, size(mo_coef,1), 0.d0, &
do j=1,ao_num HF_density_matrix_ao_beta, size(HF_density_matrix_ao_beta,1))
!DIR$ VECTOR ALIGNED
do i=1,ao_num_align
HF_density_matrix_ao_alpha(i,j) = 0.d0
HF_density_matrix_ao_beta (i,j) = 0.d0
enddo
do k=1,elec_beta_num
l1 = mo_occ(k,1)
l2 = mo_occ(k,2)
!DIR$ VECTOR ALIGNED
do i=1,ao_num
HF_density_matrix_ao_alpha(i,j) = HF_density_matrix_ao_alpha(i,j) +&
mo_coef(i,l1) * mo_coef(j,l1)
HF_density_matrix_ao_beta (i,j) = HF_density_matrix_ao_beta (i,j) +&
mo_coef(i,l2) * mo_coef(j,l2)
enddo
enddo
do k=elec_beta_num+1,elec_alpha_num
l1 = mo_occ(k,1)
!DIR$ VECTOR ALIGNED
do i=1,ao_num
HF_density_matrix_ao_alpha(i,j) = HF_density_matrix_ao_alpha(i,j) +&
mo_coef(i,l1) * mo_coef(j,l1)
enddo
enddo
enddo
deallocate(mo_occ)
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num_align,ao_num) ] BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num_align,ao_num) ]
@ -48,40 +29,13 @@ BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num_align,ao_num) ]
BEGIN_DOC BEGIN_DOC
! Density matrix in the AO basis ! Density matrix in the AO basis
END_DOC END_DOC
integer :: i,j,k,l1,l2 ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_alpha,1))
integer, allocatable :: mo_occ(:,:) if (elec_alpha_num== elec_beta_num) then
HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_alpha
else
ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_beta ,1))
HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_beta
endif
allocate ( mo_occ(elec_alpha_num,2) )
call bitstring_to_list( HF_bitmask(1,1), mo_occ(1,1), j, N_int)
ASSERT ( j==elec_alpha_num )
call bitstring_to_list( HF_bitmask(1,2), mo_occ(1,2), j, N_int)
ASSERT ( j==elec_beta_num )
do j=1,ao_num
!DIR$ VECTOR ALIGNED
do i=1,ao_num_align
HF_density_matrix_ao(i,j) = 0.d0
enddo
do k=1,elec_beta_num
l1 = mo_occ(k,1)
l2 = mo_occ(k,2)
!DIR$ VECTOR ALIGNED
do i=1,ao_num
HF_density_matrix_ao(i,j) = HF_density_matrix_ao(i,j) + &
mo_coef(i,l1) * mo_coef(j,l1) + &
mo_coef(i,l2) * mo_coef(j,l2)
enddo
enddo
do k=elec_beta_num+1,elec_alpha_num
l1 = mo_occ(k,1)
!DIR$ VECTOR ALIGNED
do i=1,ao_num
HF_density_matrix_ao(i,j) = HF_density_matrix_ao(i,j) + &
mo_coef(i,l1) * mo_coef(j,l1)
enddo
enddo
enddo
deallocate(mo_occ)
END_PROVIDER END_PROVIDER

49
src/Hartree_Fock/README.rst
View File

@ -26,19 +26,22 @@ Documentation
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L83>`_ `fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_ao, (ao_num_align, ao_num) ]/;">`_
Alpha Fock matrix in AO basis set Alpha Fock matrix in AO basis set
`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L172>`_ `fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_mo, (mo_tot_num_align,mo_tot_num) ]/;">`_
Fock matrix on the MO basis Fock matrix on the MO basis
`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L84>`_ `fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ]/;">`_
Fock matrix in AO basis set
`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/&BEGIN_PROVIDER [ double precision, Fock_matrix_beta_ao, (ao_num_align, ao_num) ]/;">`_
Alpha Fock matrix in AO basis set Alpha Fock matrix in AO basis set
`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L192>`_ `fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, Fock_matrix_beta_mo, (mo_tot_num_align,mo_tot_num) ]/;">`_
Fock matrix on the MO basis Fock matrix on the MO basis
`fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L2>`_ `fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/&BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo, (mo_tot_num)]/;">`_
Fock matrix on the MO basis. Fock matrix on the MO basis.
For open shells, the ROHF Fock Matrix is For open shells, the ROHF Fock Matrix is
.br .br
@ -53,7 +56,7 @@ Documentation
K = Fb - Fa K = Fb - Fa
.br .br
`fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L1>`_ `fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_tot_num_align,mo_tot_num) ]/;">`_
Fock matrix on the MO basis. Fock matrix on the MO basis.
For open shells, the ROHF Fock Matrix is For open shells, the ROHF Fock Matrix is
.br .br
@ -68,49 +71,49 @@ Documentation
K = Fb - Fa K = Fb - Fa
.br .br
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L211>`_ `hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, HF_energy ]/;">`_
Hartree-Fock energy Hartree-Fock energy
`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L46>`_ `hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L/BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num_align,ao_num) ]/;">`_
Density matrix in the AO basis Density matrix in the AO basis
`hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L1>`_ `hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L/BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_num) ]/;">`_
Alpha and Beta density matrix in the AO basis Alpha density matrix in the AO basis
`hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L2>`_ `hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L/BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num_align,ao_num) ]/;">`_
Alpha and Beta density matrix in the AO basis Beta density matrix in the AO basis
`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L1>`_ `diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L/BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (mo_tot_num) ]/;">`_
Diagonal Fock matrix in the MO basis Diagonal Fock matrix in the MO basis
`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L2>`_ `eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L/&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num_align,mo_tot_num) ]/;">`_
Diagonal Fock matrix in the MO basis Diagonal Fock matrix in the MO basis
`scf_iteration <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/mo_SCF_iterations.irp.f#L1>`_ `xcf_iteration <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/mo_SCF_iterations.irp.f#L/subroutine xcf_iteration/;">`_
Undocumented Undocumented
`do_diis <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L41>`_ `do_diis <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L/BEGIN_PROVIDER [ logical, do_DIIS ]/;">`_
If True, compute integrals on the fly If True, compute integrals on the fly
`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L22>`_ `n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L/BEGIN_PROVIDER [ integer, n_it_scf_max]/;">`_
Maximum number of SCF iterations Maximum number of SCF iterations
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L1>`_ `thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L/BEGIN_PROVIDER [ double precision,thresh_SCF ]/;">`_
Threshold on the convergence of the Hartree Fock energy Threshold on the convergence of the Hartree Fock energy
`bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L5>`_ `bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L/&BEGIN_PROVIDER [ double precision, bi_elec_ref_bitmask_energy ]/;">`_
Energy of the reference bitmask used in Slater rules Energy of the reference bitmask used in Slater rules
`kinetic_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L3>`_ `kinetic_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L/&BEGIN_PROVIDER [ double precision, kinetic_ref_bitmask_energy ]/;">`_
Energy of the reference bitmask used in Slater rules Energy of the reference bitmask used in Slater rules
`mono_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L2>`_ `mono_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L/&BEGIN_PROVIDER [ double precision, mono_elec_ref_bitmask_energy ]/;">`_
Energy of the reference bitmask used in Slater rules Energy of the reference bitmask used in Slater rules
`nucl_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L4>`_ `nucl_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L/&BEGIN_PROVIDER [ double precision, nucl_elec_ref_bitmask_energy ]/;">`_
Energy of the reference bitmask used in Slater rules Energy of the reference bitmask used in Slater rules
`ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L1>`_ `ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L/BEGIN_PROVIDER [ double precision, ref_bitmask_energy ]/;">`_
Energy of the reference bitmask used in Slater rules Energy of the reference bitmask used in Slater rules

95
src/Hartree_Fock/SCF.irp.f Normal file
View File

@ -0,0 +1,95 @@
BEGIN_PROVIDER [ integer, it_scf ]
implicit none
BEGIN_DOC
! Number of the current SCF iteration
END_DOC
it_scf = 0
END_PROVIDER
BEGIN_PROVIDER [ double precision, SCF_density_matrices, (ao_num_align,ao_num,2,0:n_it_scf_max) ]
implicit none
BEGIN_DOC
! Density matrices at every SCF iteration
END_DOC
SCF_density_matrices = 0.d0
END_PROVIDER
subroutine insert_new_SCF_density_matrix
implicit none
integer :: i,j
do j=1,ao_num
do i=1,ao_num
SCF_density_matrices(i,j,1,it_scf) = HF_density_matrix_ao_alpha(i,j)
SCF_density_matrices(i,j,1,0) += HF_density_matrix_ao_alpha(i,j)
SCF_density_matrices(i,j,2,it_scf) = HF_density_matrix_ao_beta(i,j)
SCF_density_matrices(i,j,2,0) += HF_density_matrix_ao_beta(i,j)
enddo
enddo
end
subroutine Fock_mo_to_ao(FMO,LDFMO,FAO,LDFAO)
implicit none
integer, intent(in) :: LDFMO ! size(FMO,1)
integer, intent(in) :: LDFAO ! size(FAO,1)
double precision, intent(in) :: FMO(LDFMO,*)
double precision, intent(out) :: FAO(LDFAO,*)
double precision, allocatable :: T(:,:), M(:,:)
! F_ao = S C F_mo C^t S
allocate (T(mo_tot_num_align,mo_tot_num),M(ao_num_align,mo_tot_num))
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
ao_overlap, size(ao_overlap,1), &
mo_coef, size(mo_coef,1), &
0.d0, &
M, size(M,1))
call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, &
M, size(M,1), &
FMO, size(FMO,1), &
0.d0, &
T, size(T,1))
call dgemm('N','T', mo_tot_num,ao_num,mo_tot_num, 1.d0, &
T, size(T,1), &
mo_coef, size(mo_coef,1), &
0.d0, &
M, size(M,1))
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
M, size(M,1), &
ao_overlap, size(ao_overlap,1), &
0.d0, &
FAO, size(FAO,1))
deallocate(T,M)
end
subroutine DIIS_step
implicit none
integer :: i,j
double precision :: c
c = 1.d0/dble(it_scf)
do j=1,ao_num
do i=1,ao_num
HF_density_matrix_ao_alpha(i,j) = SCF_density_matrices(i,j,1,0) * c
HF_density_matrix_ao_beta (i,j) = SCF_density_matrices(i,j,2,0) * c
enddo
enddo
TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta
! call Fock_mo_to_ao(Fock_matrix_mo_alpha, size(Fock_matrix_mo_alpha,1), &
! Fock_matrix_alpha_ao, size(Fock_matrix_alpha_ao,1) )
! call Fock_mo_to_ao(Fock_matrix_mo_beta, size(Fock_matrix_mo_beta,1), &
! Fock_matrix_beta_ao, size(Fock_matrix_beta_ao,1) )
! SOFT_TOUCH Fock_matrix_alpha_ao Fock_matrix_beta_ao Fock_matrix_mo_alpha Fock_matrix_mo_beta
end
subroutine scf_iteration
implicit none
integer :: i,j
do i=1,n_it_scf_max
it_scf += 1
SOFT_TOUCH it_scf
mo_coef = eigenvectors_Fock_matrix_mo
TOUCH mo_coef
call insert_new_SCF_density_matrix
call DIIS_step
print *, HF_energy
enddo
end

54
src/Hartree_Fock/diagonalize_fock.irp.f
View File

@ -5,16 +5,52 @@
! Diagonal Fock matrix in the MO basis ! Diagonal Fock matrix in the MO basis
END_DOC END_DOC
double precision, allocatable :: R(:,:) integer :: i,j
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: R integer :: liwork, lwork, n, info
integer, allocatable :: iwork(:)
double precision, allocatable :: work(:), F(:,:), S(:,:)
allocate(R(mo_tot_num_align,mo_tot_num)) allocate(F(ao_num_align,ao_num), S(ao_num_align,ao_num) )
do j=1,ao_num
do i=1,ao_num
S(i,j) = ao_overlap(i,j)
F(i,j) = Fock_matrix_ao(i,j)
enddo
enddo
n = ao_num
lwork = 1+6*n + 2*n*n
liwork = 3 + 5*n
call lapack_diag(diagonal_Fock_matrix_mo,R,Fock_matrix_mo,size(Fock_matrix_mo,1),& allocate(work(lwork), iwork(liwork) )
mo_tot_num)
lwork = -1
call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num,1.d0,mo_coef,size(mo_coef,1),& liwork = -1
R,size(R,1),0.d0,eigenvectors_Fock_matrix_mo,size(eigenvectors_Fock_matrix_mo,1)) call dsygvd(1,'v','u',mo_tot_num,F,size(F,1),S,size(S,1),&
deallocate(R) diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
if (info /= 0) then
print *, irp_here//' failed'
stop 1
endif
lwork = int(work(1))
liwork = iwork(1)
deallocate(work,iwork)
allocate(work(lwork), iwork(liwork) )
call dsygvd(1,'v','u',mo_tot_num,F,size(F,1),S,size(S,1),&
diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
if (info /= 0) then
print *, irp_here//' failed'
stop 1
endif
do j=1,ao_num
do i=1,ao_num
eigenvectors_Fock_matrix_mo(i,j) = F(i,j)
enddo
enddo
deallocate(work, iwork, F, S)
END_PROVIDER END_PROVIDER

4
src/Hartree_Fock/mo_SCF_iterations.irp.f
View File

@ -1,4 +1,4 @@
program scf_iteration program xcf_iteration
use bitmasks use bitmasks
implicit none implicit none
double precision :: SCF_energy_before,SCF_energy_after,diag_H_mat_elem,get_mo_bielec_integral double precision :: SCF_energy_before,SCF_energy_after,diag_H_mat_elem,get_mo_bielec_integral
@ -32,6 +32,6 @@ program scf_iteration
endif endif
mo_label = "Canonical" mo_label = "Canonical"
TOUCH mo_label mo_coef TOUCH mo_label mo_coef
call save_mos ! call save_mos
end end

8
src/MOGuess/README.rst
View File

@ -22,19 +22,19 @@ Documentation
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
`h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L1>`_ `h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L/subroutine h_core_guess/;">`_
Undocumented Undocumented
`ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L2>`_ `ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L/BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num_align,ao_num)]/;">`_
matrix of the coefficients of the mos generated by the matrix of the coefficients of the mos generated by the
orthonormalization by the S^{-1/2} canonical transformation of the aos orthonormalization by the S^{-1/2} canonical transformation of the aos
ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital
`ao_ortho_lowdin_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L26>`_ `ao_ortho_lowdin_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L/BEGIN_PROVIDER [double precision, ao_ortho_lowdin_overlap, (ao_num_align,ao_num)]/;">`_
overlap matrix of the ao_ortho_lowdin overlap matrix of the ao_ortho_lowdin
supposed to be the Identity supposed to be the Identity
`ao_ortho_lowdin_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/pot_mo_ortho_lowdin_ints.irp.f#L1>`_ `ao_ortho_lowdin_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/pot_mo_ortho_lowdin_ints.irp.f#L/BEGIN_PROVIDER [double precision, ao_ortho_lowdin_nucl_elec_integral, (mo_tot_num_align,mo_tot_num)]/;">`_
Undocumented Undocumented

80
src/MOs/cholesky_mo.irp.f Normal file
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@ -0,0 +1,80 @@
subroutine cholesky_mo(n,m,P,LDP,C,LDC,tol_in,rank)
implicit none
BEGIN_DOC
! Cholesky decomposition of AO Density matrix to
! generate MOs
END_DOC
integer, intent(in) :: n,m, LDC, LDP
double precision, intent(in) :: P(LDP,n)
double precision, intent(out) :: C(LDC,m)
double precision, intent(in) :: tol_in
integer, intent(out) :: rank
integer :: info
integer :: i,k
integer :: ipiv(n)
double precision:: tol
double precision, allocatable :: W(:,:), work(:)
!DEC$ ATTRIBUTES ALIGN: 32 :: W
!DEC$ ATTRIBUTES ALIGN: 32 :: work
!DEC$ ATTRIBUTES ALIGN: 32 :: ipiv
allocate(W(LDC,n),work(2*n))
tol=tol_in
info = 0
do i=1,n
do k=1,i
W(i,k) = P(i,k)
enddo
do k=i+1,n
W(i,k) = 0.
enddo
enddo
call DPSTRF('L', n, W, LDC, ipiv, rank, tol, work, info )
do i=1,n
do k=1,min(m,rank)
C(ipiv(i),k) = W(i,k)
enddo
enddo
deallocate(W,work)
end
BEGIN_PROVIDER [ double precision, mo_density_matrix, (mo_tot_num_align, mo_tot_num) ]
implicit none
BEGIN_DOC
! Density matrix in MO basis
END_DOC
integer :: i,j,k
mo_density_matrix = 0.d0
do k=1,mo_tot_num
if (mo_occ(k) == 0.d0) then
cycle
endif
do j=1,ao_num
do i=1,ao_num
mo_density_matrix(i,j) = mo_density_matrix(i,j) + &
mo_occ(k) * mo_coef(i,k) * mo_coef(j,k)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_density_matrix_virtual, (mo_tot_num_align, mo_tot_num) ]
implicit none
BEGIN_DOC
! Density matrix in MO basis (virtual MOs)
END_DOC
integer :: i,j,k
mo_density_matrix_virtual = 0.d0
do k=1,mo_tot_num
do j=1,ao_num
do i=1,ao_num
mo_density_matrix_virtual(i,j) = mo_density_matrix_virtual(i,j) + &
(2.d0-mo_occ(k)) * mo_coef(i,k) * mo_coef(j,k)
enddo
enddo
enddo
END_PROVIDER

2
src/MOs/mos.ezfio_config
View File

@ -1,5 +1,7 @@
mo_basis mo_basis
ao_num integer
mo_tot_num integer mo_tot_num integer
mo_coef double precision (ao_basis_ao_num,mo_basis_mo_tot_num) mo_coef double precision (ao_basis_ao_num,mo_basis_mo_tot_num)
mo_label character*(64) mo_label character*(64)
mo_occ double precision (mo_basis_mo_tot_num)

22
src/MOs/mos.irp.f
View File

@ -75,3 +75,25 @@ BEGIN_PROVIDER [ double precision, mo_coef_transp, (mo_tot_num_align,ao_num) ]
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_occ, (mo_tot_num) ]
implicit none
BEGIN_DOC
! MO occupation numbers
END_DOC
PROVIDE ezfio_filename
logical :: exists
call ezfio_has_mo_basis_mo_occ(exists)
if (exists) then
call ezfio_get_mo_basis_mo_occ(mo_occ)
else
mo_occ = 0.d0
integer :: i
do i=1,elec_beta_num
mo_occ(i) = 2.d0
enddo
do i=elec_beta_num+1,elec_alpha_num
mo_occ(i) = 1.d0
enddo
endif
END_PROVIDER

42
src/Perturbation/README.rst
View File

@ -82,7 +82,7 @@ Documentation
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/Moller_plesset.irp.f#L1>`_ `pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/Moller_plesset.irp.f#L/subroutine pt2_moller_plesset(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st)/;">`_
compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
.br .br
for the various n_st states. for the various n_st states.
@ -92,7 +92,7 @@ Documentation
e_2_pert(i) = <psi(i)|H|det_pert>^2/(difference of orbital energies) e_2_pert(i) = <psi(i)|H|det_pert>^2/(difference of orbital energies)
.br .br
`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L1>`_ `pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L/subroutine pt2_epstein_nesbet(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)/;">`_
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
.br .br
for the various N_st states. for the various N_st states.
@ -102,7 +102,7 @@ Documentation
e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> ) e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
.br .br
`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L40>`_ `pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L/subroutine pt2_epstein_nesbet_2x2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)/;">`_
compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
.br .br
for the various N_st states. for the various N_st states.
@ -112,20 +112,46 @@ Documentation
c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert> c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
.br .br
`fill_h_apply_buffer_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L1>`_ `pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/pert_sc2.irp.f#L/subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)/;">`_
compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
.br
for the various N_st states,
.br
but with the correction in the denominator
.br
comming from the interaction of that determinant with all the others determinants
.br
that can be repeated by repeating all the double excitations
.br
: you repeat all the correlation energy already taken into account in CI_electronic_energy(1)
.br
that could be repeated to this determinant.
.br
In addition, for the perturbative energetic contribution you have the standard second order
.br
e_2_pert = <psi_i|H|det_pert>^2/(Delta_E)
.br
and also the purely projected contribution
.br
H_pert_diag = <HF|H|det_pert> c_pert
`repeat_all_e_corr <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/pert_sc2.irp.f#L/double precision function repeat_all_e_corr(key_in)/;">`_
Undocumented
`fill_h_apply_buffer_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L/subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,coef_pert_buffer, &>`_
Fill the H_apply buffer with determiants for the selection Fill the H_apply buffer with determiants for the selection
`remove_small_contributions <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L81>`_ `remove_small_contributions <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L/subroutine remove_small_contributions/;">`_
Remove determinants with small contributions. N_states is assumed to be Remove determinants with small contributions. N_states is assumed to be
provided. provided.
`selection_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L68>`_ `selection_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L/BEGIN_PROVIDER [ double precision, selection_criterion ]/;">`_
Threshold to select determinants. Set by selection routines. Threshold to select determinants. Set by selection routines.
`selection_criterion_factor <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L70>`_ `selection_criterion_factor <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L/&BEGIN_PROVIDER [ double precision, selection_criterion_factor ]/;">`_
Threshold to select determinants. Set by selection routines. Threshold to select determinants. Set by selection routines.
`selection_criterion_min <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L69>`_ `selection_criterion_min <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L/&BEGIN_PROVIDER [ double precision, selection_criterion_min ]/;">`_
Threshold to select determinants. Set by selection routines. Threshold to select determinants. Set by selection routines.