QuantumPackage/src/utils_complex/qp2-pbc-diff.txt

-------------------------------------------------------------------------------------
current:

general:
  check for dependence on psi_det_sorted, clean up providers

determinants:
  (done) connected_to_ref.irp.f
  (done) create_excitations.irp.f
  (done?) density_matrix{,_complex}.irp.f
           no one_e_dm_dagger_mo_spin_index_complex
           need to test for complex
  (done) determinants_bitmasks.irp.f
  (****) determinants{_complex}.irp.f
           mostly done
           need to modify ocaml for psi_coef_complex_qp_edit?
           save_wavefunction_specified? qp_edit save? (wrong for real?)
  (done) energy.irp.f
  (????) example.irp.f
  (****) EZFIO.cfg
  (done) filter_connected.irp.f
  (done) fock_diag.irp.f
  (****) h_apply.irp.f
  (****) h_apply_nozmq.template.f
  (****) h_apply.template.f
  (****) h_apply_zmq.template.f
  (****) occ_pattern.irp.f
           mostly done?
           might need to change calls to fill_h_apply_buffer_no_selection?
           check again after modifying h_apply for complex
  (done) prune_wf.irp.f
  (done) psi_cas{,_complex}.irp.f
           might be able to combine some providers??
  (done) psi_energy_mono_elec.irp.f
  (done) ref_bitmask.irp.f
  (done?) s2{,_complex}.irp.f
           remaining functions not needed?
  (done) single_excitations.irp.f
  (done?) single_excitation_two_e.irp.f
  (done?) slater_rules.irp.f
  (done?) slater_rules_wee_mono.irp.f
  (done) sort_dets_ab.irp.f
  spindeterminants.ezfio_config
           need svd complex?
  (done?) spindeterminants.irp.f
           separated psi_bilinear_matrix_values from psi_bilinear_matrix_{rows,columns,order}
           new provider for psi_bilinear_matrix_values_complex
           same for bilinear matrix transp (no conjugate)
           done except for specific functions that are commented with todo
           remaining functions aren't called anywhere, so don't worry about them for now
  (****) two_e_density_matrix.irp.pouet
  (done) utils.irp.f
  (****) zmq.irp.f


-------------------------------------------------------------------------------------

for complex data, add extra dim (size 2) and treat as real in EZFIO.cfg

no reuse of old provider for real part of complex arrays

mo_coef_complex_kpts has nonzero blocks of mo_coef_complex

AO 2e ints:
  see doc for map index details
  see src/hartree_fock/fock_matrix_hf_complex.irp.f for example of iterating over values in map

MO 2e ints:
  similar to AO 2e ints
  maybe good idea to make map_get for two neighboring vals? (re/im parts)
  only built from 3idx (not from 4idx transform)


mapping:
  changed so that all real ints (Jij, Kij, Jii) are in map2
    <ij|ij>, <ij|ji>, <ii|ii>
  some places in code assume that map1 ints can be real
    (can remove once we are sure we like this mapping)

translational symmetry:
  kconserv array gives quartets <ij|kl> which are symmetry-allowed
  k_i + k_j = k_k + k_l
  I + J = K + L
  kconserv(I,J,K)=L

------------------------------------------------------------------------------

TODO:
symmetry
  restructure arrays?
    mo coef and mo 1e ints already separate from real part of code (easy to add extra dimension)
    ao 1e ints could also be handled in same way as mo 1e ints
  change to allow different numbers of frozen/virtual mos for different kpts
    for now, all kpts must have same number of aos/mos
  bitmasks for kpts?

ao_one_e_ints
	ao_overlap_abs for complex? <abs(i)|abs(j)> vs abs(<i|j>)
	ao_integrals_n_e_per_atom_complex (should be simple, but currently we only use dummy nuclei)

ao_two_e_ints (todo)
 get_ao_two_e_integrals_non_zero_complex 
 get_ao_two_e_integrals_non_zero_jl_complex 
 get_ao_two_e_integrals_non_zero_jl_from_list_complex 

mo_two_e_ints (todo)
  get_mo_two_e_integrals_ij_complex
  add_integrals_to_map_complex
	add_integrals_to_map_three_indices_complex
	add_integrals_to_map_no_exit_34_complex


later:
  calculation of pbc integrals in QP
		ao_two_e_integral
		ao_two_e_integral_schwartz_accel
		compute_ao_two_e_integrals
		[ double precision, ao_two_e_integral_schwartz,(ao_num,ao_num)  ]
		compute_ao_integrals_jl
    ...



NOTES:
  2e integrals printed from pyscf are in physicists' notation
  
  mo energies from pyscf include ewald correction; in qp we just fold that into the nuclear repulsion
    this may need to change for addition/removal of electrons
      (shift in enuc depends on number of electrons)

  3-index integrals
    <ij|kl> = \sum_\mu (ik|\mu)(jl|\mu)
    store (ik|\mu) for I<=K
    if i>k, take conjugate transpose in first two dimensions

    df_mo(:,:,mu,kjkl) = C(:,:,kj)^\dagger.df_ao(:,:,mu,kjkl).C(:,:,kl)
    (note: might need to switch j/l depending on how we decide to store this)

  2e int compound indexing
    number of unique 4-tuples with 8-fold symmetry is a8(n)=n*(n+1)*(n^2+n+2)/8
    number of unique 4-tuples with 4-fold symmetry is a4(n)=n^2*(n^2+3)/4
    a8 is number of unique real 2e ints with n mos
    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)
    a4(n) = a8(n) + a8(n-1)
    
    we can already generate the list of <ij|kl> with unique values for the 8-fold case
    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
    <ij|kl>_{4,n} = <ij|kl>_{8,n} + <(k+1)j|i(l+1)>_{8,n-1}
  

  indices out of order; needed to switch for complex:
    i_h_j_s2 for singles
    i_h_j for singles
    i_h_j_two_e for singles

############################
#      utils, ezfio, ...   #
############################

ocaml/Input_mo_basis.ml
	added mo_coef_imag array (real)
	still needs mo_coef_to_string and to_string?

src/nuclei/EZFIO.cfg
	[is_complex]
		if true use periodic parts of code

src/utils/linear_algebra.irp.f
	complex versions of utils
		(maybe put in separate file?)

src/utils/map_module.f90
	subroutine map_get_2
		get two neighboring values from map
		not tested or used


src/utils_periodic/export_integrals_ao_periodic.irp.f
	dump ints for testing

src/utils_periodic/import_integrals_ao_periodic.irp.f
	read ints from pyscf
	TODO: don't read ao_num from stdin

src/utils_periodic/import_mo_coef_complex.irp.f
	read mo_coef from pyscf
	


#######################
#    ao_one_e_ints    #
#######################

src/ao_one_e_ints/EZFIO.cfg
	[ao_integrals_n_e_imag]
	[ao_integrals_kinetic_imag]
	[ao_integrals_pseudo_imag]
	[ao_integrals_overlap_imag]
	[ao_one_e_integrals_imag]


src/ao_one_e_ints/ao_one_e_ints.irp.f
	ao_one_e_integrals_imag
		can only be read (not calculated)
	ao_one_e_integrals_complex
		formed from dcmplx(ao_one_e_integrals,ao_one_e_integrals_imag)
		
src/ao_one_e_ints/ao_overlap.irp.f
src/ao_one_e_ints/kin_ao_ints.irp.f
src/ao_one_e_ints/pot_ao_ints.irp.f
src/ao_one_e_ints/pot_ao_pseudo_ints.irp.f
	added _imag and _complex versions of all AO 1-e ints
	each complex array is formed by combining real and imag arrays
	imag arrays can only be read from disk
	no complex/imag versions of ao_integrals_n_e_per_atom, but this should be straightforward if we need it later?
	changed ao_overlap_abs so that it is set to cdabs(ao_overlap_complex) if (is_complex)
		TODO: (maybe not the behavior we want)
	added S_inv_complex
		TODO: (no S_half_inv_complex yet)

src/ao_one_e_ints/ao_ortho_canonical_complex.irp.f
	ao_cart_to_sphe_coef_complex
		just a copy of ao_cart_to_sphe_coef_complex with complex type for easier zgemm
		(with different size if ao_cart_to_sphe_num is less than ao_num)
		depends on ao_cart_to_sphe_coef_complex
	ao_cart_to_sphe_overlap_complex
		similar to real version, but uses ao_overlap_complex instead of ao_overlap
	ao_ortho_canonical_coef_inv_complex
		self-explanatory
	ao_ortho_canonical_coef_complex
	ao_ortho_canonical_num_complex
		similar to real version
		providers are linked, so easier to just make num_complex instead of using original num (even though they will both have the same value)
		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))
	ao_ortho_canonical_overlap_complex
		similar to real version


#######################
#    ao_two_e_ints    #
#######################


src/ao_two_e_ints/map_integrals.irp.f
	added ao_integrals_map_2 (provider linked to ao_integrals_map)
	double size of both maps if (is_complex)
	subroutine two_e_integrals_index_complex
		same as real version, but return compound (2) indices to avoid recomputing
	ao_integrals_cache_complex
		similar to real version
	subroutine ao_two_e_integral_complex_map_idx_sign
		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
	complex*16 function get_ao_two_e_integral_complex_simple
		args i,j,k,l,map1,map2
		return complex integral composed of correct elements from one of the maps
	complex*16 function get_ao_two_e_integral_complex
		same behavior as _simple version, but checks cache first
		returns integral from cache if possible, otherwise retrieves from map
	subroutine get_ao_two_e_integrals_complex
		same functionality as real version
	subroutine insert_into_ao_integrals_map_2
		needed for second map
	get_ao_map_size, clear_ao_map
		no new functions, but now these also handle map2
	not implemented for periodic:
		subroutine get_ao_two_e_integrals_non_zero
		subroutine get_ao_two_e_integrals_non_zero_jl
		subroutine get_ao_two_e_integrals_non_zero_jl_from_list
	
	
src/ao_two_e_ints/two_e_integrals.irp.f
	not implemented for periodic:
		double precision function ao_two_e_integral
		double precision function ao_two_e_integral_schwartz_accel
		subroutine compute_ao_two_e_integrals
		[ double precision, ao_two_e_integral_schwartz,(ao_num,ao_num)  ]
		subroutine compute_ao_integrals_jl
		(and other integral calculation functions)
	modified for periodic:
		[ logical, ao_two_e_integrals_in_map ]
			complex AO ints can only be read from disk (not calculated)
	


#######################
#      mo_basis       #
#######################


src/mo_basis/track_orb.irp.f → src/bitmask/track_orb.irp.f
	not implemented for periodic:
		subroutine reorder_core_orb (should be modified for periodic)
	modified for periodic:
		subroutine initialize_mo_coef_begin_iteration
	added for periodic:
		[ complex*16, mo_coef_begin_iteration_complex, (ao_num,mo_num) ]
			similar to real version
	

src/mo_basis/EZFIO.cfg
	[mo_coef_imag]


src/mo_basis/mos.irp.f
	modified for periodic:
		subroutine mix_mo_jk
		
src/mo_basis/mos_complex.irp.f
	added for periodic:
		[ double precision, mo_coef_imag, (ao_num,mo_num) ]
		[ complex*16, mo_coef_complex, (ao_num,mo_num) ]
		[ complex*16, mo_coef_in_ao_ortho_basis_complex, (ao_num, mo_num) ]
		[ complex*16, mo_coef_transp_complex, (mo_num,ao_num) ]
		[ complex*16, mo_coef_transp_complex_conjg, (mo_num,ao_num) ]
			maybe not necessary?
			might cause confusion having both of these?
			maybe should add _noconjg to name of _transp so it's clear that it's just the transpose, and not the adjoint
		subroutine ao_to_mo_complex
		subroutine ao_ortho_cano_to_ao_complex
	
src/mo_basis/utils.irp.f
	not modified:
		subroutine save_mos_no_occ (should be changed for periodic)
		
	subroutine save_mos_truncated(n)
	subroutine save_mos
		modified to write mo_coef_imag to disk
		need to make sure this is handled correctly
		either update mo_coef{,_imag} whenever mo_coef_complex changes, or just make sure they're updated before writing to disk
		(or just put real/imag parts of mo_coef_complex into buffer to save and avoid directly working with mo_coef{,_imag})
	
	
src/mo_basis/utils_periodic.irp.f
	complex versions of functions from utils
		mo_as_eigvectors_of_mo_matrix_complex
		mo_as_svd_vectors_of_mo_matrix_complex
		mo_as_svd_vectors_of_mo_matrix_eig_complex
			these three subroutines modify mo_coef_complex, decide whether to update mo_coef{,_imag} here or elsewhere
		mo_coef_new_as_svd_vectors_of_mo_matrix_eig_complex


src/mo_guess/h_core_guess_routine.irp.f
	subroutine hcore_guess
		modified for periodic, but need to decide how to handle separate parts of mo_coef_complex when updated
		(also has soft_touch mo_coef_complex)

src/mo_guess/mo_ortho_lowdin_complex.irp.f
	[complex*16, ao_ortho_lowdin_coef_complex, (ao_num,ao_num)]
	[complex*16, ao_ortho_lowdin_overlap_complex, (ao_num,ao_num)]

src/mo_guess/pot_mo_ortho_canonical_ints.irp.f
	[complex*16, ao_ortho_canonical_nucl_elec_integrals_complex, (mo_num,mo_num)]
src/mo_guess/pot_mo_ortho_lowdin_ints.irp.f
	[complex*16, ao_ortho_lowdin_nucl_elec_integrals_complex, (mo_num,mo_num)]


#######################
#    mo_one_e_ints    #
#######################

src/mo_one_e_ints/EZFIO.cfg
	[mo_integrals_e_n_imag]
	[mo_integrals_kinetic_imag] 
	[mo_integrals_pseudo_imag]
	[mo_integrals_pseudo_imag]

src/mo_one_e_ints/ao_to_mo_complex.irp.f
	mo_to_ao_complex
	mo_to_ao_no_overlap_complex
	[ complex*16, S_mo_coef_complex, (ao_num, mo_num) ]

src/mo_one_e_ints/orthonormalize.irp.f
	subroutine orthonormalize_mos
		same issue as above with modification of mo_coef_complex

src/mo_one_e_ints/mo_one_e_ints.irp.f
src/mo_one_e_ints/kin_mo_ints.irp.f
src/mo_one_e_ints/mo_overlap.irp.f
src/mo_one_e_ints/pot_mo_ints.irp.f
src/mo_one_e_ints/pot_mo_pseudo_ints.irp.f
	TODO: decide how to handle these providers
  for periodic AOs, we always read (can't compute)
  for MOs, we can either read from disk or transform from AOs
  simplest way might be to link all three providers (integrals{,_imag,_complex})
  if (.not.is_complex), just ignore imag and complex arrays?
  if (is_complex)
    either read real/imag from disk and combine to form complex
    or transform complex MO ints from complex AO ints and also assign real/imag parts to separate arrays?


src/mo_one_e_ints/mo_overlap.irp.f
	[ complex*16, mo_overlap_complex,(mo_num,mo_num) ]
		TODO: add option to read from disk?
		typical workflow from pyscf might include reading MO 1,2-e ints, ovlp, mo_coef
		maybe just add check to converter to ensure they're orthonormal, and don't save them after that?



#######################
#         SCF         #
#######################
	
src/hartree_fock/fock_matrix_hf_complex.irp.f
	TODO for periodic:
		[ complex*16, ao_two_e_integral_{alpha,beta}_complex, (ao_num, ao_num) ]
			finish implementation (might need new version of two_e_integrals_index_reverse)
	added for periodic:
		[ complex*16, Fock_matrix_ao_{alpha,beta}_complex, (ao_num, ao_num) ]
	
	
src/hartree_fock/scf.irp.f
	modified for periodic:
		subroutine create_guess
			should work for periodic
			TODO: decide what to do about mo_coef_complex and imag/real parts for touch/save!!!
		TODO: call roothaan_hall_scf_complex if (is_complex)


src/scf_utils/diagonalize_fock_complex.irp.f
	[ complex*16, eigenvectors_Fock_matrix_mo_complex, (ao_num,mo_num) ]
		similar to real version
		make separate function in utils for lapack calls

src/scf_utils/diis_complex.irp.f
	[complex*16, FPS_SPF_Matrix_AO_complex, (AO_num, AO_num)]
	[complex*16, FPS_SPF_Matrix_MO, (mo_num, mo_num)]
	linked providers:
		[ double precision, eigenvalues_Fock_matrix_AO_complex, (AO_num) ]
		[ complex*16, eigenvectors_Fock_matrix_AO_complex, (AO_num,AO_num) ]
			TODO: finish implementing (need s_half_inv_complex)
			note: eigvals is same type/size as real version
			

src/scf_utils/fock_matrix.irp.f
	added checks to make sure we don't end up in real providers if (is_complex)
		probably not necessary?
	[ double precision, SCF_energy ]
		modified for periodic
		could also add check to ensure imaginary part is zero?

src/scf_utils/fock_matrix_complex.irp.f
	[ complex*16, Fock_matrix_mo_complex, (mo_num,mo_num) ]
	[ double precision, Fock_matrix_diag_mo_complex, (mo_num)]
		similar to real versions
		added check to make sure diagonal elements of fock matrix are real
	[ complex*16, Fock_matrix_mo_alpha_complex, (mo_num,mo_num) ]
	[ complex*16, Fock_matrix_mo_beta_complex, (mo_num,mo_num) ]
	[ complex*16, Fock_matrix_ao_complex, (ao_num, ao_num) ]


src/scf_utils/huckel_complex.irp.f
	similar to real version
	could just put if (is_complex) branch in real version? (instead of making separate subroutine)
	has soft_touch mo_coef_complex and call to save_mos (see other notes on real/imag parts)


src/scf_utils/roothaan_hall_scf_complex.irp.f
	subroutine Roothaan_Hall_SCF_complex
		similar to real
		has soft_touch mo_coef_complex and call to save_mos (see other notes on real/imag parts)

src/scf_utils/scf_density_matrix_ao_complex.irp.f
	complex versions of providers
		[complex*16, SCF_density_matrix_ao_alpha_complex, (ao_num,ao_num) ]
		[ complex*16, SCF_density_matrix_ao_beta_complex,  (ao_num,ao_num) ]
		[ complex*16, SCF_density_matrix_ao_complex, (ao_num,ao_num) ]