mirror of
https://github.com/QuantumPackage/qp2.git
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432 lines
15 KiB
Plaintext
432 lines
15 KiB
Plaintext
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-------------------------------------------------------------------------------------
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current:
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determinants:
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TODO
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create_excitations
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do_single_excitation
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use symmetry rules to simplify?
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should this be general, or should we only allow singles that conserve momentum?
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density_matrix
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...
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DONE
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create_excitations
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build_singly_excited_wavefunction{_complex}
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-------------------------------------------------------------------------------------
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for complex data, add extra dim (size 2) and treat as real in EZFIO.cfg
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no reuse of old provider for real part of complex arrays
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mo_coef_complex_kpts has nonzero blocks of mo_coef_complex
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AO 2e ints:
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see doc for map index details
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see src/hartree_fock/fock_matrix_hf_complex.irp.f for example of iterating over values in map
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MO 2e ints:
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similar to AO 2e ints
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maybe good idea to make map_get for two neighboring vals? (re/im parts)
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only built from 3idx (not from 4idx transform)
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mapping:
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changed so that all real ints (Jij, Kij, Jii) are in map2
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<ij|ij>, <ij|ji>, <ii|ii>
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some places in code assume that map1 ints can be real
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(can remove once we are sure we like this mapping)
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translational symmetry:
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kconserv array gives quartets <ij|kl> which are symmetry-allowed
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k_i + k_j = k_k + k_l
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I + J = K + L
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kconserv(I,J,K)=L
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------------------------------------------------------------------------------
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TODO:
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symmetry
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restructure arrays?
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mo coef and mo 1e ints already separate from real part of code (easy to add extra dimension)
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ao 1e ints could also be handled in same way as mo 1e ints
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change to allow different numbers of frozen/virtual mos for different kpts
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for now, all kpts must have same number of aos/mos
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bitmasks for kpts?
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ao_one_e_ints
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ao_overlap_abs for complex? <abs(i)|abs(j)> vs abs(<i|j>)
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ao_integrals_n_e_per_atom_complex (should be simple, but currently we only use dummy nuclei)
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ao_two_e_ints (todo)
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get_ao_two_e_integrals_non_zero_complex
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get_ao_two_e_integrals_non_zero_jl_complex
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get_ao_two_e_integrals_non_zero_jl_from_list_complex
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mo_two_e_ints (todo)
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get_mo_two_e_integrals_ij_complex
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add_integrals_to_map_complex
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add_integrals_to_map_three_indices_complex
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add_integrals_to_map_no_exit_34_complex
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later:
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calculation of pbc integrals in QP
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ao_two_e_integral
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ao_two_e_integral_schwartz_accel
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compute_ao_two_e_integrals
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[ double precision, ao_two_e_integral_schwartz,(ao_num,ao_num) ]
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compute_ao_integrals_jl
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...
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NOTES:
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2e integrals printed from pyscf are in physicists' notation
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mo energies from pyscf include ewald correction; in qp we just fold that into the nuclear repulsion
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this may need to change for addition/removal of electrons
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(shift in enuc depends on number of electrons)
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3-index integrals
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<ij|kl> = \sum_\mu (ik|\mu)(jl|\mu)
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store (ik|\mu) for I<=K
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if i>k, take conjugate transpose in first two dimensions
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df_mo(:,:,mu,kjkl) = C(:,:,kj)^\dagger.df_ao(:,:,mu,kjkl).C(:,:,kl)
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(note: might need to switch j/l depending on how we decide to store this)
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2e int compound indexing
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number of unique 4-tuples with 8-fold symmetry is a8(n)=n*(n+1)*(n^2+n+2)/8
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number of unique 4-tuples with 4-fold symmetry is a4(n)=n^2*(n^2+3)/4
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a8 is number of unique real 2e ints with n mos
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a4 is number of unique* complex 2e ints with n mos (where p+i*q and p-i*q are counted as one, not two)
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a4(n) = a8(n) + a8(n-1)
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we can already generate the list of <ij|kl> with unique values for the 8-fold case
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the set of these for 4-fold symmetry is the union of the 8-fold set for n and the 8-fold set for n-1 with a simple transformation
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<ij|kl>_{4,n} = <ij|kl>_{8,n} + <(k+1)j|i(l+1)>_{8,n-1}
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############################
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# utils, ezfio, ... #
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############################
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ocaml/Input_mo_basis.ml
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added mo_coef_imag array (real)
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still needs mo_coef_to_string and to_string?
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src/nuclei/EZFIO.cfg
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[is_complex]
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if true use periodic parts of code
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src/utils/linear_algebra.irp.f
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complex versions of utils
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(maybe put in separate file?)
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src/utils/map_module.f90
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subroutine map_get_2
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get two neighboring values from map
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not tested or used
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src/utils_periodic/export_integrals_ao_periodic.irp.f
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dump ints for testing
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src/utils_periodic/import_integrals_ao_periodic.irp.f
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read ints from pyscf
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TODO: don't read ao_num from stdin
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src/utils_periodic/import_mo_coef_complex.irp.f
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read mo_coef from pyscf
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#######################
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# ao_one_e_ints #
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#######################
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src/ao_one_e_ints/EZFIO.cfg
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[ao_integrals_n_e_imag]
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[ao_integrals_kinetic_imag]
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[ao_integrals_pseudo_imag]
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[ao_integrals_overlap_imag]
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[ao_one_e_integrals_imag]
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src/ao_one_e_ints/ao_one_e_ints.irp.f
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ao_one_e_integrals_imag
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can only be read (not calculated)
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ao_one_e_integrals_complex
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formed from dcmplx(ao_one_e_integrals,ao_one_e_integrals_imag)
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src/ao_one_e_ints/ao_overlap.irp.f
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src/ao_one_e_ints/kin_ao_ints.irp.f
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src/ao_one_e_ints/pot_ao_ints.irp.f
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src/ao_one_e_ints/pot_ao_pseudo_ints.irp.f
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added _imag and _complex versions of all AO 1-e ints
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each complex array is formed by combining real and imag arrays
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imag arrays can only be read from disk
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no complex/imag versions of ao_integrals_n_e_per_atom, but this should be straightforward if we need it later?
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changed ao_overlap_abs so that it is set to cdabs(ao_overlap_complex) if (is_complex)
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TODO: (maybe not the behavior we want)
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added S_inv_complex
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TODO: (no S_half_inv_complex yet)
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src/ao_one_e_ints/ao_ortho_canonical_complex.irp.f
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ao_cart_to_sphe_coef_complex
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just a copy of ao_cart_to_sphe_coef_complex with complex type for easier zgemm
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(with different size if ao_cart_to_sphe_num is less than ao_num)
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depends on ao_cart_to_sphe_coef_complex
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ao_cart_to_sphe_overlap_complex
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similar to real version, but uses ao_overlap_complex instead of ao_overlap
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ao_ortho_canonical_coef_inv_complex
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self-explanatory
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ao_ortho_canonical_coef_complex
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ao_ortho_canonical_num_complex
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similar to real version
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providers are linked, so easier to just make num_complex instead of using original num (even though they will both have the same value)
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need to make sure this doesn't require any other downstream changes (i.e. replace ao_ortho_canonical_num with complex version if (is_complex))
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ao_ortho_canonical_overlap_complex
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similar to real version
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#######################
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# ao_two_e_ints #
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#######################
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src/ao_two_e_ints/map_integrals.irp.f
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added ao_integrals_map_2 (provider linked to ao_integrals_map)
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double size of both maps if (is_complex)
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subroutine two_e_integrals_index_complex
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same as real version, but return compound (2) indices to avoid recomputing
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ao_integrals_cache_complex
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similar to real version
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subroutine ao_two_e_integral_complex_map_idx_sign
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from i,j,k,l, return which map to use (T->1, F->2), location of real part of integral, sign of imaginary part of integral
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complex*16 function get_ao_two_e_integral_complex_simple
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args i,j,k,l,map1,map2
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return complex integral composed of correct elements from one of the maps
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complex*16 function get_ao_two_e_integral_complex
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same behavior as _simple version, but checks cache first
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returns integral from cache if possible, otherwise retrieves from map
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subroutine get_ao_two_e_integrals_complex
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same functionality as real version
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subroutine insert_into_ao_integrals_map_2
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needed for second map
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get_ao_map_size, clear_ao_map
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no new functions, but now these also handle map2
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not implemented for periodic:
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subroutine get_ao_two_e_integrals_non_zero
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subroutine get_ao_two_e_integrals_non_zero_jl
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subroutine get_ao_two_e_integrals_non_zero_jl_from_list
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src/ao_two_e_ints/two_e_integrals.irp.f
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not implemented for periodic:
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double precision function ao_two_e_integral
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double precision function ao_two_e_integral_schwartz_accel
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subroutine compute_ao_two_e_integrals
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[ double precision, ao_two_e_integral_schwartz,(ao_num,ao_num) ]
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subroutine compute_ao_integrals_jl
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(and other integral calculation functions)
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modified for periodic:
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[ logical, ao_two_e_integrals_in_map ]
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complex AO ints can only be read from disk (not calculated)
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#######################
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# mo_basis #
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#######################
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src/mo_basis/track_orb.irp.f → src/bitmask/track_orb.irp.f
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not implemented for periodic:
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subroutine reorder_core_orb (should be modified for periodic)
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modified for periodic:
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subroutine initialize_mo_coef_begin_iteration
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added for periodic:
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[ complex*16, mo_coef_begin_iteration_complex, (ao_num,mo_num) ]
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similar to real version
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src/mo_basis/EZFIO.cfg
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[mo_coef_imag]
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src/mo_basis/mos.irp.f
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modified for periodic:
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subroutine mix_mo_jk
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src/mo_basis/mos_complex.irp.f
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added for periodic:
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[ double precision, mo_coef_imag, (ao_num,mo_num) ]
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[ complex*16, mo_coef_complex, (ao_num,mo_num) ]
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[ complex*16, mo_coef_in_ao_ortho_basis_complex, (ao_num, mo_num) ]
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[ complex*16, mo_coef_transp_complex, (mo_num,ao_num) ]
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[ complex*16, mo_coef_transp_complex_conjg, (mo_num,ao_num) ]
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maybe not necessary?
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might cause confusion having both of these?
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maybe should add _noconjg to name of _transp so it's clear that it's just the transpose, and not the adjoint
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subroutine ao_to_mo_complex
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subroutine ao_ortho_cano_to_ao_complex
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src/mo_basis/utils.irp.f
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not modified:
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subroutine save_mos_no_occ (should be changed for periodic)
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subroutine save_mos_truncated(n)
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subroutine save_mos
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modified to write mo_coef_imag to disk
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need to make sure this is handled correctly
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either update mo_coef{,_imag} whenever mo_coef_complex changes, or just make sure they're updated before writing to disk
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(or just put real/imag parts of mo_coef_complex into buffer to save and avoid directly working with mo_coef{,_imag})
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src/mo_basis/utils_periodic.irp.f
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complex versions of functions from utils
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mo_as_eigvectors_of_mo_matrix_complex
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mo_as_svd_vectors_of_mo_matrix_complex
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mo_as_svd_vectors_of_mo_matrix_eig_complex
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these three subroutines modify mo_coef_complex, decide whether to update mo_coef{,_imag} here or elsewhere
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mo_coef_new_as_svd_vectors_of_mo_matrix_eig_complex
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src/mo_guess/h_core_guess_routine.irp.f
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subroutine hcore_guess
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modified for periodic, but need to decide how to handle separate parts of mo_coef_complex when updated
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(also has soft_touch mo_coef_complex)
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src/mo_guess/mo_ortho_lowdin_complex.irp.f
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[complex*16, ao_ortho_lowdin_coef_complex, (ao_num,ao_num)]
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[complex*16, ao_ortho_lowdin_overlap_complex, (ao_num,ao_num)]
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src/mo_guess/pot_mo_ortho_canonical_ints.irp.f
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[complex*16, ao_ortho_canonical_nucl_elec_integrals_complex, (mo_num,mo_num)]
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src/mo_guess/pot_mo_ortho_lowdin_ints.irp.f
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[complex*16, ao_ortho_lowdin_nucl_elec_integrals_complex, (mo_num,mo_num)]
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#######################
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# mo_one_e_ints #
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#######################
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src/mo_one_e_ints/EZFIO.cfg
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[mo_integrals_e_n_imag]
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[mo_integrals_kinetic_imag]
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[mo_integrals_pseudo_imag]
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[mo_integrals_pseudo_imag]
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src/mo_one_e_ints/ao_to_mo_complex.irp.f
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mo_to_ao_complex
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mo_to_ao_no_overlap_complex
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[ complex*16, S_mo_coef_complex, (ao_num, mo_num) ]
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src/mo_one_e_ints/orthonormalize.irp.f
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subroutine orthonormalize_mos
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same issue as above with modification of mo_coef_complex
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src/mo_one_e_ints/mo_one_e_ints.irp.f
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src/mo_one_e_ints/kin_mo_ints.irp.f
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src/mo_one_e_ints/mo_overlap.irp.f
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src/mo_one_e_ints/pot_mo_ints.irp.f
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src/mo_one_e_ints/pot_mo_pseudo_ints.irp.f
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TODO: decide how to handle these providers
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for periodic AOs, we always read (can't compute)
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for MOs, we can either read from disk or transform from AOs
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simplest way might be to link all three providers (integrals{,_imag,_complex})
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if (.not.is_complex), just ignore imag and complex arrays?
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if (is_complex)
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either read real/imag from disk and combine to form complex
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or transform complex MO ints from complex AO ints and also assign real/imag parts to separate arrays?
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src/mo_one_e_ints/mo_overlap.irp.f
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[ complex*16, mo_overlap_complex,(mo_num,mo_num) ]
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TODO: add option to read from disk?
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typical workflow from pyscf might include reading MO 1,2-e ints, ovlp, mo_coef
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maybe just add check to converter to ensure they're orthonormal, and don't save them after that?
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#######################
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# SCF #
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#######################
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src/hartree_fock/fock_matrix_hf_complex.irp.f
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TODO for periodic:
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[ complex*16, ao_two_e_integral_{alpha,beta}_complex, (ao_num, ao_num) ]
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finish implementation (might need new version of two_e_integrals_index_reverse)
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added for periodic:
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[ complex*16, Fock_matrix_ao_{alpha,beta}_complex, (ao_num, ao_num) ]
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src/hartree_fock/scf.irp.f
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modified for periodic:
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subroutine create_guess
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should work for periodic
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TODO: decide what to do about mo_coef_complex and imag/real parts for touch/save!!!
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TODO: call roothaan_hall_scf_complex if (is_complex)
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src/scf_utils/diagonalize_fock_complex.irp.f
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[ complex*16, eigenvectors_Fock_matrix_mo_complex, (ao_num,mo_num) ]
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similar to real version
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make separate function in utils for lapack calls
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src/scf_utils/diis_complex.irp.f
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[complex*16, FPS_SPF_Matrix_AO_complex, (AO_num, AO_num)]
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[complex*16, FPS_SPF_Matrix_MO, (mo_num, mo_num)]
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linked providers:
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[ double precision, eigenvalues_Fock_matrix_AO_complex, (AO_num) ]
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[ complex*16, eigenvectors_Fock_matrix_AO_complex, (AO_num,AO_num) ]
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TODO: finish implementing (need s_half_inv_complex)
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note: eigvals is same type/size as real version
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src/scf_utils/fock_matrix.irp.f
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added checks to make sure we don't end up in real providers if (is_complex)
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probably not necessary?
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[ double precision, SCF_energy ]
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modified for periodic
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could also add check to ensure imaginary part is zero?
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src/scf_utils/fock_matrix_complex.irp.f
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[ complex*16, Fock_matrix_mo_complex, (mo_num,mo_num) ]
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[ double precision, Fock_matrix_diag_mo_complex, (mo_num)]
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similar to real versions
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added check to make sure diagonal elements of fock matrix are real
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[ complex*16, Fock_matrix_mo_alpha_complex, (mo_num,mo_num) ]
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[ complex*16, Fock_matrix_mo_beta_complex, (mo_num,mo_num) ]
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[ complex*16, Fock_matrix_ao_complex, (ao_num, ao_num) ]
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src/scf_utils/huckel_complex.irp.f
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similar to real version
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could just put if (is_complex) branch in real version? (instead of making separate subroutine)
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has soft_touch mo_coef_complex and call to save_mos (see other notes on real/imag parts)
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src/scf_utils/roothaan_hall_scf_complex.irp.f
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subroutine Roothaan_Hall_SCF_complex
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similar to real
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has soft_touch mo_coef_complex and call to save_mos (see other notes on real/imag parts)
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src/scf_utils/scf_density_matrix_ao_complex.irp.f
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complex versions of providers
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[complex*16, SCF_density_matrix_ao_alpha_complex, (ao_num,ao_num) ]
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[ complex*16, SCF_density_matrix_ao_beta_complex, (ao_num,ao_num) ]
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[ complex*16, SCF_density_matrix_ao_complex, (ao_num,ao_num) ]
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