notes

src/utils_periodic/qp2-pbc-diff.txt

@@ -1,27 +1,77 @@
-changed, but not by me
+compare master-features_periodic
-ocaml/Input_determinants_by_hand.ml
+694df1d6498767c9b130dadf0e0cbd585d10d348
-ocaml/qp_set_mo_class.ml
+8bfcfe8f21762aacd95bbeccb1c3c1d2f847cca3
-src/cipsi/run_pt2_slave.irp.f
-src/cipsi/selection.irp.f
-src/cipsi/slave_cipsi.irp.f
-src/davidson/EZFIO.cfg
-src/davidson/davidson_parallel.irp.f
-src/davidson/diagonalization_hs2_dressed.irp.f
-src/davidson/input.irp.f
-src/davidson/parameters.irp.f
-src/davidson/u0_h_u0.irp.f
-src/determinants/EZFIO.cfg
-src/determinants/single_excitations.irp.f
 
-src/ao_one_e_ints/ao_ortho_canonical_complex.irp.f
+TODO:
-	no {dump,load}_ao_integrals
+ao_ints
+	reverse index
+	s_half_inv_complex
+	ao_overlap_abs for complex
+	ao_integrals_n_e_per_atom_complex?
+	not implemented for periodic:
+		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
+
+mo_one_e_ints
+	make separate providers for real/imag/complex parts for periodic
+
+mo_basis
+	decide how to handle real/imag/complex parts of mo_coef (maybe just need to chage save_mos?)
+	reorder_core_orb: implement for periodic
+	save_mos_no_occ: implement for periodic
+
+scf
+	finish complex DIIS
+	finish ao_two_e_integral_{alpha,beta}_complex (need reverse index?)
+	finish extrapolate_Fock_matrix_complex
+	finish eigenvectors_Fock_matrix_AO_complex
+	
+mo_two_e_ints
+	not started
+
+
+
+
+############################
+#      utils, ezfio, ...   #
+############################
 
-periodic:
 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_periodic]
+		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_periodic.irp.f
+	read mo_coef from pyscf
+	
+
+
+#######################
+#    ao_one_e_ints    #
+#######################
 
 src/ao_one_e_ints/EZFIO.cfg
 	[ao_integrals_n_e_imag]
@@ -46,9 +96,9 @@ src/ao_one_e_ints/pot_ao_pseudo_ints.irp.f
 	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_periodic)
-		(maybe not the behavior we want)
+		TODO: (maybe not the behavior we want)
 	added S_inv_complex
-	(no S_half_inv_complex yet)
+		TODO: (no S_half_inv_complex yet)
 
 src/ao_one_e_ints/ao_ortho_canonical_complex.irp.f
 	ao_cart_to_sphe_coef_complex
@@ -68,6 +118,11 @@ src/ao_one_e_ints/ao_ortho_canonical_complex.irp.f
 		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_periodic)
@@ -96,8 +151,6 @@ src/ao_two_e_ints/map_integrals.irp.f
 	
 	
 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
@@ -109,7 +162,13 @@ src/ao_two_e_ints/two_e_integrals.irp.f
 		[ 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)
@@ -119,27 +178,13 @@ src/mo_basis/track_orb.irp.f → src/bitmask/track_orb.irp.f
 		[ complex*16, mo_coef_begin_iteration_complex, (ao_num,mo_num) ]
 			similar to real version
 	
-	
-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!!!
 
 src/mo_basis/EZFIO.cfg
 	[mo_coef_imag]
 
 
 src/mo_basis/mos.irp.f
-	modifieed for periodic:
+	modified for periodic:
 		subroutine mix_mo_jk
 		
 src/mo_basis/mos_complex.irp.f
@@ -191,6 +236,10 @@ 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] 
@@ -221,8 +270,6 @@ src/mo_one_e_ints/pot_mo_pseudo_ints.irp.f
     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?
@@ -230,5 +277,80 @@ src/mo_one_e_ints/mo_overlap.irp.f
 		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_periodic)
+
+
+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_periodic)
+		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_periodic) 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)
+	subroutine extrapolate_Fock_matrix_complex
+		TODO: check variable types?
+		complex scratch is being used in dsysvx, should be real
+
+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) ]
+	
+
+