diff --git a/.merlin b/.merlin index d63863c..f14429d 100644 --- a/.merlin +++ b/.merlin @@ -1,8 +1,5 @@ EXCLUDE_QUERY_DIR -B _build/default/.run_hartree_fock.eobjs/byte -B _build/default/Basis/.Basis.objs/byte -B _build/default/Nuclei/.Nuclei.objs/byte +B _build/** S . -S Basis -S Nuclei +S ./** FLG -w @a-4-29-40-41-42-44-45-48-58-59-60-40 -strict-sequence -strict-formats -short-paths -keep-locs diff --git a/CI/Determinant.ml b/CI/Determinant.ml index 2c51d80..a75e01d 100644 --- a/CI/Determinant.ml +++ b/CI/Determinant.ml @@ -40,6 +40,11 @@ let is_none t = Spindeterminant.(is_none t.alfa || is_none t.beta) let negate_phase t = { t with alfa = Spindeterminant.negate_phase t.alfa } +let set_phase p t = + { alfa = Spindeterminant.set_phase p t.alfa ; + beta = Spindeterminant.set_phase Phase.Pos t.beta + } + let degree_alfa t t' = Spindeterminant.degree t.alfa t'.alfa @@ -61,6 +66,11 @@ let of_lists n a b = in of_spindeterminants alfa beta +let to_lists t = + Spindeterminant.to_list t.alfa, + Spindeterminant.to_list t.beta + + let creation spin p t = match spin with | Spin.Alfa -> { t with alfa = Spindeterminant.creation p t.alfa } @@ -89,6 +99,8 @@ let double_excitation spin h p spin' h' p' t = | Spin.(Beta, Beta) -> { t with beta = Spindeterminant.double_excitation h p h' p' t.beta } +let compare = compare + let pp n ppf t = Format.fprintf ppf "@[@[phase:%a@]@;@[a:%a@]@;@[b:%a@]@]@." diff --git a/CI/Determinant.mli b/CI/Determinant.mli index eed4e94..90196ef 100644 --- a/CI/Determinant.mli +++ b/CI/Determinant.mli @@ -58,6 +58,9 @@ val degrees : t -> t -> int*int val degree : t -> t -> int (** Returns degree of excitation between two determinants. *) +val to_lists : t -> int list * int list +(** Converts a Slater determinant to a pair of lists of orbital indices. *) + (** {1 Creators} *) @@ -73,6 +76,12 @@ val of_lists : int -> int list -> int list -> t val negate_phase : t -> t (** Returns the same determinant with the phase negated. *) +val set_phase : Phase.t -> t -> t +(** Returns the same determinant with the phase set to [p]. *) + +val compare : t -> t -> int +(** Comparison function for sorting *) + (** {1 Printers} *) diff --git a/CI/Spindeterminant.ml b/CI/Spindeterminant.ml index 066f283..1dcfc87 100644 --- a/CI/Spindeterminant.ml +++ b/CI/Spindeterminant.ml @@ -96,6 +96,10 @@ let holes_particles_of t t' = List.map2 (fun h p -> (h,p)) holes particles +let set_phase p = function + | Some t -> Some { t with phase = p } + | None -> None + let negate_phase = function | Some t -> Some { t with phase = Phase.neg t.phase } | None -> None diff --git a/CI/Spindeterminant.mli b/CI/Spindeterminant.mli index 50bb00b..3ba94b1 100644 --- a/CI/Spindeterminant.mli +++ b/CI/Spindeterminant.mli @@ -15,6 +15,10 @@ val phase : t -> Phase.t @raise Invalid_argument if the spin-determinant is [None]. *) +val set_phase : Phase.t -> t -> t +(** Returns a spin-determinant with the phase set to [p]. *) + + val bitstring : t -> Bitstring.t (** Bit string. @raise Invalid_argument if the spin-determinant is [None]. diff --git a/Notebooks/F12_matrix.ipynb b/Notebooks/F12_matrix.ipynb index 47cc8d3..7c9b946 100644 --- a/Notebooks/F12_matrix.ipynb +++ b/Notebooks/F12_matrix.ipynb @@ -16,32 +16,18 @@ }, { "cell_type": "code", - "execution_count": 34, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "- : unit = ()\n", - "Findlib has been successfully loaded. Additional directives:\n", - " #require \"package\";; to load a package\n", - " #list;; to list the available packages\n", - " #camlp4o;; to load camlp4 (standard syntax)\n", - " #camlp4r;; to load camlp4 (revised syntax)\n", - " #predicates \"p,q,...\";; to set these predicates\n", - " Topfind.reset();; to force that packages will be reloaded\n", - " #thread;; to enable threads\n", - "\n", - "- : unit = ()\n" - ] - } - ], + "outputs": [], "source": [ "#cd \"/home/scemama/QCaml\";;\n", "#use \"topfind\";;\n", "#require \"jupyter.notebook\";;\n", "\n", + "let png_image name = \n", + " Jupyter_notebook.display_file ~base64:true \"image/png\" (\"Notebooks/images/\"^name)\n", + ";;\n", + "\n", "#require \"lacaml.top\";;\n", "#require \"alcotest\";;\n", "#require \"str\";;\n", @@ -68,7 +54,7 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -94,20 +80,9 @@ }, { "cell_type": "code", - "execution_count": 3, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "val pp_mo : Format.formatter -> MOBasis.t -> unit = \n" - ] - }, - "execution_count": 3, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ "#install_printer AngularMomentum.pp_string ;;\n", "#install_printer Basis.pp ;;\n", @@ -144,224 +119,9 @@ }, { "cell_type": "code", - "execution_count": 4, - "metadata": { - "collapsed": true - }, - "outputs": [ - { - "data": { - "text/plain": [ - "val basis_filename : string = \"/home/scemama/qp2/data/basis/6-31g\"\n" - ] - }, - "execution_count": 4, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "text/plain": [ - "val aux_basis_filename : string = \"/home/scemama/qp2/data/basis/cc-pvdz\"\n" - ] - }, - "execution_count": 4, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "text/plain": [ - "val nuclei : Nuclei.t = [|(Element.Be, 0.0000 0.0000 0.0000)|]\n" - ] - }, - "execution_count": 4, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "text/plain": [ - "val frozen_core : bool = false\n" - ] - }, - "execution_count": 4, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "text/plain": [ - "val multiplicity : int = 1\n" - ] - }, - "execution_count": 4, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "text/plain": [ - "val state : int = 1\n" - ] - }, - "execution_count": 4, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "text/plain": [ - "val basis : Basis.t =\n", - " \n", - " Atomic Basis set\n", - " ----------------\n", - "\n", - "-----------------------------------------------------------------------\n", - " # Angular Coordinates (Bohr) Exponents Coefficients\n", - " Momentum X Y Z\n", - "-----------------------------------------------------------------------\n", - " 1-3 S 0.0000 0.0000 0.0000 1.26458570e+03 1.94480000e-03\n", - " 1.89936810e+02 1.48351000e-02\n", - " 4.31590890e+01 7.20906000e-02\n", - " 1.20986630e+01 2.37154200e-01\n", - " 3.80632320e+00 4.69198700e-01\n", - " 1.27289030e+00 3.56520200e-01\n", - " \n", - " 3.19646310e+00 -1.12648700e-01\n", - " 7.47813300e-01 -2.29506400e-01\n", - " 2.19966300e-01 1.18691670e+00\n", - " \n", - " 8.23099000e-02 1.00000000e+00\n", - " \n", - " \n", - "-----------------------------------------------------------------------\n", - " 3-8 P 0.0000 0.0000 0.0000 3.19646310e+00 5.59802000e-02\n", - " 7.47813300e-01 2.61550600e-01\n", - " 2.19966300e-01 7.93972300e-01\n", - " \n", - " 8.23099000e-02 1.00000000e+00\n", - " \n", - " \n", - "-----------------------------------------------------------------------\n", - "\n" - ] - }, - "execution_count": 4, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "text/plain": [ - "val aux_basis : Basis.t =\n", - " \n", - " Atomic Basis set\n", - " ----------------\n", - "\n", - "-----------------------------------------------------------------------\n", - " # Angular Coordinates (Bohr) Exponents Coefficients\n", - " Momentum X Y Z\n", - "-----------------------------------------------------------------------\n", - " 1-6 S 0.0000 0.0000 0.0000 1.26458570e+03 1.94480000e-03\n", - " 1.89936810e+02 1.48351000e-02\n", - " 4.31590890e+01 7.20906000e-02\n", - " 1.20986630e+01 2.37154200e-01\n", - " 3.80632320e+00 4.69198700e-01\n", - " 1.27289030e+00 3.56520200e-01\n", - " \n", - " 3.19646310e+00 -1.12648700e-01\n", - " 7.47813300e-01 -2.29506400e-01\n", - " 2.19966300e-01 1.18691670e+00\n", - " \n", - " 8.23099000e-02 1.00000000e+00\n", - " \n", - " 2.94000000e+03 6.80000000e-04\n", - " 4.41200000e+02 5.23600000e-03\n", - " 1.00500000e+02 2.66060000e-02\n", - " 2.84300000e+01 9.99930000e-02\n", - " 9.16900000e+00 2.69702000e-01\n", - " 3.19600000e+00 4.51469000e-01\n", - " 1.15900000e+00 2.95074000e-01\n", - " 1.81100000e-01 1.25870000e-02\n", - " \n", - " 2.94000000e+03 -1.23000000e-04\n", - " 4.41200000e+02 -9.66000000e-04\n", - " 1.00500000e+02 -4.83100000e-03\n", - " 2.84300000e+01 -1.93140000e-02\n", - " 9.16900000e+00 -5.32800000e-02\n", - " 3.19600000e+00 -1.20723000e-01\n", - " 1.15900000e+00 -1.33435000e-01\n", - " 1.81100000e-01 5.30767000e-01\n", - " \n", - " 5.89000000e-02 1.00000000e+00\n", - " \n", - " \n", - "-----------------------------------------------------------------------\n", - " 3-14 P 0.0000 0.0000 0.0000 3.19646310e+00 5.59802000e-02\n", - " 7.47813300e-01 2.61550600e-01\n", - " 2.19966300e-01 7.93972300e-01\n", - " \n", - " 8.23099000e-02 1.00000000e+00\n", - " \n", - " 3.61900000e+00 2.91110000e-02\n", - " 7.11000000e-01 1.69365000e-01\n", - " 1.95100000e-01 5.13458000e-01\n", - " \n", - " 6.01800000e-02 1.00000000e+00\n", - " \n", - " \n", - "-----------------------------------------------------------------------\n", - " 19-24 D 0.0000 0.0000 0.0000 2.38000000e-01 1.00000000e+00\n", - " \n", - " \n", - "-----------------------------------------------------------------------\n", - "\n" - ] - }, - "execution_count": 4, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "text/plain": [ - "val f12 : F12factor.t =\n", - " {F12factor.expo_s = 1.;\n", - " gaussian =\n", - " {GaussianOperator.coef_g =\n", - " [ -0.314400 -0.303700 -0.168100 -0.098110 -0.060240 -0.037260 ];\n", - " expo_sg =\n", - " [ 0.220900 1.004000 3.622000 12.160000 45.870000 254.400000 ];\n", - " expo_sg_inv =\n", - " [ 4.526935 0.996016 0.276091 0.082237 0.021801 0.003931 ]}}\n" - ] - }, - "execution_count": 4, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "text/plain": [ - "val charge : int = 0\n" - ] - }, - "execution_count": 4, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "text/plain": [ - "val simulation : Simulation.t = \n" - ] - }, - "execution_count": 4, - "metadata": {}, - "output_type": "execute_result" - } - ], + "execution_count": null, + "metadata": {}, + "outputs": [], "source": [ "let basis_filename = \"/home/scemama/qp2/data/basis/6-31g\" \n", "let aux_basis_filename = \"/home/scemama/qp2/data/basis/cc-pvdz\" \n", @@ -392,122 +152,9 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "15 significant shell pairs computed in 0.005049 seconds\n", - "1\n", - "2\n", - "5\n", - "6\n", - "Computed ERIs in 0.026118 seconds\n", - "MOs =\n", - "\n", - "\n", - " -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n", - " 1 0.997996 -0.22266 0 0 -0\n", - " 2 0.0161427 0.288767 2.2404E-15 0 -7.73804E-16\n", - " 3 0 3.58344E-16 0.258415 0.037609 0.0381979\n", - " ... ... ... ... ...\n", - " 7 0 0 0.78727 0.114442 0.116234\n", - " 8 0 0 -0.128237 0.0798944 0.789475\n", - " 9 0 0 -0.100874 0.791587 -0.0964853\n", - " \n", - "\n", - " -- 6 -- -- 7 -- -- 8 -- -- 9 --\n", - " 1 0.00338551 0 -0 0\n", - " 2 2.01724 -3.80748E-15 4.70544E-15 -6.99768E-16\n", - " 3 1.56069E-15 1.292 0.249105 0.0981672\n", - " ... ... ... ...\n", - " 7 -2.3622E-15 -1.05652 -0.20374 -0.0802898\n", - " 8 1.64398E-15 0.172096 -0.528064 -0.92522\n", - " 9 2.61906E-15 0.135375 -0.918775 0.549573\n", - " \n" - ] - }, - { - "data": { - "text/plain": [ - "val hf : HartreeFock.t = \n", - "======================================================================\n", - " Restricted Hartree-Fock \n", - "======================================================================\n", - "\n", - " ------------------------------------------------------------\n", - " # HF energy Convergence HOMO-LUMO\n", - " ------------------------------------------------------------\n", - " 1 -14.35428398 3.4264e-01 0.3789\n", - " 2 -14.52767889 1.8460e-01 0.3848\n", - " 3 -14.56058094 7.7052e-02 0.3856\n", - " 4 -14.56582672 3.0375e-02 0.3848\n", - " 5 -14.56662378 1.1794e-02 0.3842\n", - " 6 -14.56676403 1.7857e-06 0.3837\n", - " 7 -14.56676404 1.7598e-08 0.3837\n", - " 8 -14.56676403 1.3644e-09 0.3837\n", - " ------------------------------------------------------------\n", - "\n", - "\n", - " ============================================================\n", - " One-electron energy -19.1171562840\n", - " Kinetic 14.6787428206\n", - " Potential -33.7958991046\n", - " -------------------------------------------------------- \n", - " Two-electron energy 4.5503922505\n", - " Coulomb 7.2329463384\n", - " Exchange -2.6825540879\n", - " -------------------------------------------------------- \n", - " HF HOMO -8.1986650549\n", - " HF LUMO 2.2431802579\n", - " HF LUMO-LUMO 10.4418453128\n", - " -------------------------------------------------------- \n", - " Electronic energy -14.5667640335\n", - " Nuclear repulsion 0.0000000000\n", - " Hartree-Fock energy -14.5667640335\n", - " ============================================================\n", - " \n", - "\n" - ] - }, - "execution_count": 5, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "text/plain": [ - "val mo_basis : MOBasis.t =\n", - " Eigenvalues: -4.706891 -0.301295 0.082435 0.082435 0.082435 \n", - " -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n", - " 1 0.997996 -0.22266 0 0 -0\n", - " 2 0.0161427 0.288767 2.2404E-15 0 -7.73804E-16\n", - " 3 0 3.58344E-16 0.258415 0.037609 0.0381979\n", - " ... ... ... ... ...\n", - " 7 0 0 0.78727 0.114442 0.116234\n", - " 8 0 0 -0.128237 0.0798944 0.789475\n", - " 9 0 0 -0.100874 0.791587 -0.0964853\n", - " \n", - " Eigenvalues: 0.439754 0.464931 0.464931 0.464931 \n", - " -- 6 -- -- 7 -- -- 8 -- -- 9 --\n", - " 1 0.00338551 0 -0 0\n", - " 2 2.01724 -3.80748E-15 4.70544E-15 -6.99768E-16\n", - " 3 1.56069E-15 1.292 0.249105 0.0981672\n", - " ... ... ... ...\n", - " 7 -2.3622E-15 -1.05652 -0.20374 -0.0802898\n", - " 8 1.64398E-15 0.172096 -0.528064 -0.92522\n", - " 9 2.61906E-15 0.135375 -0.918775 0.549573\n", - " \n", - " \n" - ] - }, - "execution_count": 5, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ "let hf = HartreeFock.make ~guess:`Hcore simulation ;;\n", "\n", @@ -540,60 +187,9 @@ }, { "cell_type": "code", - "execution_count": 6, - "metadata": { - "collapsed": true - }, - "outputs": [ - { - "data": { - "text/plain": [ - "val f12 : F12factor.t =\n", - " {F12factor.expo_s = 1.;\n", - " gaussian =\n", - " {GaussianOperator.coef_g =\n", - " [ -0.314400 -0.303700 -0.168100 -0.098110 -0.060240 -0.037260 ];\n", - " expo_sg =\n", - " [ 0.220900 1.004000 3.622000 12.160000 45.870000 254.400000 ];\n", - " expo_sg_inv =\n", - " [ 4.526935 0.996016 0.276091 0.082237 0.021801 0.003931 ]}}\n" - ] - }, - "execution_count": 6, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "text/plain": [ - "val mo_num : int = 9\n" - ] - }, - "execution_count": 6, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "text/plain": [ - "val pp_spindet : Format.formatter -> Spindeterminant.t -> unit = \n" - ] - }, - "execution_count": 6, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "text/plain": [ - "val pp_det : Format.formatter -> Determinant.t -> unit = \n" - ] - }, - "execution_count": 6, - "metadata": {}, - "output_type": "execute_result" - } - ], + "execution_count": null, + "metadata": {}, + "outputs": [], "source": [ "let f12 = Util.of_some @@ Simulation.f12 simulation \n", "\n", @@ -612,99 +208,9 @@ }, { "cell_type": "code", - "execution_count": 41, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "val simulation_aux : Simulation.t = \n" - ] - }, - "execution_count": 41, - "metadata": {}, - "output_type": "execute_result" - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "66 significant shell pairs computed in 0.046587 seconds\n", - "1\n", - "2\n", - "5\n", - "6\n", - "9\n", - "10\n", - "11\n", - "12\n", - "15\n", - "18\n", - "Computed ERIs in 0.838468 seconds\n" - ] - }, - { - "data": { - "text/plain": [ - "val aux_basis : MOBasis.t =\n", - " Eigenvalues: -4.706891 -0.301295 0.082435 0.082435 0.082435 \n", - " -- 1 -- -- 2 -- -- 3 -- -- 4 -- -- 5 --\n", - " 1 0.997996 -0.22266 2.05804E-11 -2.45276E-11 -3.38664E-11\n", - " 2 0.0161427 0.288767 1.29028E-13 -4.66614E-13 -2.87639E-13\n", - " 3 7.67138E-14 -2.34082E-13 0.258415 0.037609 0.0381979\n", - " ... ... ... ... ...\n", - " 22 0 -0 -1.40182E-15 -0 1.13513E-15\n", - " 23 0 -0 -0 -0 -0\n", - " 24 0 -0 2.90221E-15 -0 -2.25618E-15\n", - " \n", - " Eigenvalues: 0.439754 0.464931 0.464931 0.464931 0.660117 \n", - " -- 6 -- -- 7 -- -- 8 -- -- 9 -- -- 10 --\n", - " 1 0.00338551 -2.87533E-12 5.92149E-12 2.58137E-11 3.14737E-13\n", - " 2 2.01724 -2.06663E-13 3.24812E-13 4.35351E-13 -0\n", - " 3 6.96687E-13 1.292 0.249105 0.0981672 2.00253E-13\n", - " ... ... ... ... ...\n", - " 22 0 0 0 0 -0.5\n", - " 23 0 0 0 0 -0\n", - " 24 0 0 0 0 1\n", - " \n", - " Eigenvalues: 0.433378 0.433378 0.433378 0.537189 1.472504 \n", - " -- 11 -- -- 12 -- -- 13 -- -- 14 -- -- 15 --\n", - " 1 -3.1855E-10 -1.45038E-10 9.70936E-11 0.115135 -9.83241E-09\n", - " 2 -5.48554E-13 -3.00961E-12 -5.66247E-13 -4.32959 -8.10624E-11\n", - " 3 -1.52659 0.00199533 -2.64031 -5.04962E-12 -0.836227\n", - " ... ... ... ... ...\n", - " 22 -0 -0 -0 -0 5.18471E-14\n", - " 23 -0 -0 -0 -0 0\n", - " 24 -0 -0 -0 -0 0\n", - " \n", - " Eigenvalues: 1.472504 1.472504 3.680273 196.285558 0.660132 \n", - " -- 16 -- -- 17 -- -- 18 -- -- 19 -- -- 20 --\n", - " 1 -1.18911E-09 -5.87575E-09 1.66692 474.162 -0.132871\n", - " 2 -3.00745E-11 4.42591E-11 -37.0339 3.05497 -0.000856076\n", - " 3 -51.1555 -9.07442 2.08842E-11 -1.60062E-10 3.13488E-12\n", - " ... ... ... ... ...\n", - " 22 -5.70005E-14 0 0 -0.000293031 -0.843512\n", - " 23 -0 0 0 -2.65244E-07 0.000101347\n", - " 24 -0 0 0 0 -0\n", - " \n", - " Eigenvalues: 0.660124 0.660127 0.660117 \n", - " -- 21 -- -- 22 -- -- 23 --\n", - " 1 0.0857346 0.106898 1.4354E-10\n", - " 2 0.000552378 0.000688731 1.11506E-12\n", - " 3 -2.93742E-13 1.81128E-14 -0\n", - " ... ... ...\n", - " 22 0.117142 0.15737 -0.000111392\n", - " 23 0.000892386 0.000586787 0.999999\n", - " 24 -0 -0 -0\n", - " \n", - " \n" - ] - }, - "execution_count": 41, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ "let simulation_aux = \n", " let charge = Charge.to_int @@ Simulation.charge simulation \n", @@ -723,43 +229,14 @@ "\n", "let aux_basis = \n", " MOBasis.of_mo_basis simulation_aux mo_basis\n", - " " + "\n", + "let aux_num = \n", + " MOBasis.size aux_basis\n" ] }, { - "cell_type": "code", - "execution_count": 42, + "cell_type": "raw", "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "66 significant shell pairs computed in 0.843073 seconds\n", - "1\n", - "2\n", - "5\n", - "6\n", - "9\n", - "10\n", - "11\n", - "12\n", - "15\n", - "18\n", - "Computed ERIs in 17.080776 seconds\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "4-idx transformation \n", - "23 / 23\n", - "4-idx transformation \n", - "23 / 23\n" - ] - } - ], "source": [ "let () = ignore @@ MOBasis.f12_ints aux_basis\n", "let () = ignore @@ MOBasis.two_e_ints aux_basis" @@ -783,83 +260,29 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "$\\langle I | \\hat{H} | J \\rangle = \\begin{cases}\n", + "\\begin{equation}\n", + "\\langle I | \\hat{H} | J \\rangle = \\begin{cases}\n", "\\sum_i h_{ii} + \\frac{1}{2} \\sum_{ij} \\langle ij || ij \\rangle \\text{ when } |J\\rangle = |I\\rangle \\\\\n", "h_{ik} + \\sum_{j} \\langle ij || kj \\rangle \\text{ when } |J\\rangle = \\hat{T}_i^k |I\\rangle \\\\\n", "\\langle ij || kl \\rangle \\text{ when } |J\\rangle = \\hat{T}_{ij}^{kl} |I\\rangle \\\\\n", - "\\end{cases}$\n", + "\\end{cases}\n", + "\\end{equation}\n", "\n", "\n", - "$\\langle I | \\hat{F} | J \\rangle = \\begin{cases}\n", + "\\begin{equation}\n", + "\\langle I | \\hat{F} | J \\rangle = \\begin{cases}\n", "\\sum_i f_{ii} + \\frac{1}{2} \\sum_{ij} \\langle ij || ij \\rangle \\text{ when } |J\\rangle = |I\\rangle \\\\\n", "f_{ik} + \\sum_{j} \\langle ij || kj \\rangle \\text{ when } |J\\rangle = \\hat{T}_i^k |I\\rangle \\\\\n", "\\langle ij || kl \\rangle \\text{ when } |J\\rangle = \\hat{T}_{ij}^{kl} |I\\rangle \\\\\n", - "\\end{cases}$" + "\\end{cases}\n", + "\\end{equation}" ] }, { "cell_type": "code", - "execution_count": 8, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "val cancel_singles : bool = false\n" - ] - }, - "execution_count": 8, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "text/plain": [ - "val f12_integrals :\n", - " MOBasis.t ->\n", - " ('a -> 'b -> 'c -> float) *\n", - " (int -> int -> int -> int -> 'd -> 'd -> float) * 'e option = \n" - ] - }, - "execution_count": 8, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "text/plain": [ - "val h_ij : MOBasis.t -> CIMatrixElement.De.t -> CIMatrixElement.De.t -> float =\n", - " \n" - ] - }, - "execution_count": 8, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "text/plain": [ - "val f_ij : MOBasis.t -> CIMatrixElement.De.t -> CIMatrixElement.De.t -> float =\n", - " \n" - ] - }, - "execution_count": 8, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "text/plain": [ - "val hf_ij :\n", - " MOBasis.t -> CIMatrixElement.De.t -> CIMatrixElement.De.t -> float list =\n", - " \n" - ] - }, - "execution_count": 8, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ "let cancel_singles = false \n", "\n", @@ -925,20 +348,9 @@ }, { "cell_type": "code", - "execution_count": 48, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "val is_a_double : DeterminantSpace.t -> Determinant.t -> bool = \n" - ] - }, - "execution_count": 48, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ "let is_a_double det_space =\n", " let mo_class = DeterminantSpace.mo_class det_space in\n", @@ -969,47 +381,26 @@ }, { "cell_type": "code", - "execution_count": 61, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "val det_space_in : unit -> Determinant.t Stream.t = \n" - ] - }, - "execution_count": 61, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "text/plain": [ - "val det_space_out : unit -> (Determinant.t * Determinant.t) Stream.t = \n" - ] - }, - "execution_count": 61, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ + "let in_space = \n", + " DeterminantSpace.fci_f12_of_mo_basis aux_basis ~frozen_core mo_num\n", + " \n", + "let aux_space = \n", + " DeterminantSpace.fci_of_mo_basis aux_basis ~frozen_core \n", + "\n", "let det_space_in () =\n", - " DeterminantSpace.fci_of_mo_basis mo_basis ~frozen_core \n", - " |> DeterminantSpace.determinant_stream\n", - "(*\n", - " |> Util.stream_to_list\n", - " |> Array.of_list\n", - "*)\n", + " DeterminantSpace.determinant_stream in_space\n", "\n", "let det_space_out () =\n", " let s = \n", - " DeterminantSpace.fci_of_mo_basis aux_basis ~frozen_core\n", - " |> DeterminantSpace.determinant_stream\n", + " DeterminantSpace.determinant_stream aux_space\n", " in\n", " Stream.from (fun _ ->\n", " try\n", - " let is_a_double = is_a_double ci.CI.det_space in\n", + " let is_a_double = is_a_double in_space in\n", " let rec result () =\n", " let ki = Stream.next s in\n", " if is_a_double ki then\n", @@ -1020,13041 +411,16 @@ " result ()\n", " with Stream.Failure -> None\n", " )\n", - "(*\n", - " |> Util.stream_to_list\n", - " |> Array.of_list\n", - "*)\n", " " ] }, { "cell_type": "code", - "execution_count": 62, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "val ci : CI.t =\n", - " {CI.e_shift = -14.5667640335093935;\n", - " det_space =\n", - " [ 0\n", - " phase:+1\n", - " a:+1 ++--------------------------------------------------------------\n", - " b:+1 ++--------------------------------------------------------------\n", - "\n", - " 1\n", - "phase:+1\n", - "a:+1 +-+-------------------------------------------------------------\n", - "b:+1 ++--------------------------------------------------------------\n", - "\n", - " 2\n", - "phase:+1\n", - "a:+1 -++-------------------------------------------------------------\n", - "b:+1 ++--------------------------------------------------------------\n", - "\n", - " 3\n", - "phase:+1\n", - "a:+1 +--+------------------------------------------------------------\n", - "b:+1 ++--------------------------------------------------------------\n", - "\n", - " 4\n", - "phase:+1\n", - "a:+1 -+-+------------------------------------------------------------\n", - "b:+1 ++--------------------------------------------------------------\n", - "\n", - " 5\n", - "phase:+1\n", - "a:+1 --++------------------------------------------------------------\n", - 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"b:+1 -------++-------------------------------------------------------\n", - "\n", - " 1293\n", - "phase:+1\n", - "a:+1 -----+--+-------------------------------------------------------\n", - "b:+1 -------++-------------------------------------------------------\n", - "\n", - " 1294\n", - "phase:+1\n", - "a:+1 ------+-+-------------------------------------------------------\n", - "b:+1 -------++-------------------------------------------------------\n", - "\n", - " 1295\n", - "phase:+1\n", - "a:+1 -------++-------------------------------------------------------\n", - "b:+1 -------++-------------------------------------------------------\n", - " ]; m_H = ; m_S2 = ; eigensystem = ;\n", - "n_states = 1}\n" - ] - }, - "execution_count": 62, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "text/plain": [ - "val aux_ci : CI.t =\n", - " {CI.e_shift = -14.5667640335093935;\n", - " det_space =\n", - " [ 0\n", - " phase:+1\n", - " a:+1 ++--------------------------------------------------------------\n", - 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"\n", - " 1282\n", - "phase:+1\n", - "a:+1 -+-----+--------------------------------------------------------\n", - "b:+1 -------++-------------------------------------------------------\n", - "\n", - " 1283\n", - "phase:+1\n", - "a:+1 --+----+--------------------------------------------------------\n", - "b:+1 -------++-------------------------------------------------------\n", - "\n", - " 1284\n", - "phase:+1\n", - "a:+1 ---+---+--------------------------------------------------------\n", - "b:+1 -------++-------------------------------------------------------\n", - "\n", - " 1285\n", - "phase:+1\n", - "a:+1 ----+--+--------------------------------------------------------\n", - "b:+1 -------++-------------------------------------------------------\n", - "\n", - " 1286\n", - "phase:+1\n", - "a:+1 -----+-+--------------------------------------------------------\n", - "b:+1 -------++-------------------------------------------------------\n", - "\n", - " 1287\n", - "phase:+1\n", - "a:+1 ------++--------------------------------------------------------\n", - "b:+1 -------++-------------------------------------------------------\n", - "\n", - " 1288\n", - "phase:+1\n", - "a:+1 +-------+-------------------------------------------------------\n", - "b:+1 -------++-------------------------------------------------------\n", - "\n", - " 1289\n", - "phase:+1\n", - "a:+1 -+------+-------------------------------------------------------\n", - "b:+1 -------++-------------------------------------------------------\n", - "\n", - " 1290\n", - "phase:+1\n", - "a:+1 --+-----+-------------------------------------------------------\n", - "b:+1 -------++-------------------------------------------------------\n", - "\n", - " 1291\n", - "phase:+1\n", - "a:+1 ---+----+-------------------------------------------------------\n", - "b:+1 -------++-------------------------------------------------------\n", - "\n", - " 1292\n", - "phase:+1\n", - "a:+1 ----+---+-------------------------------------------------------\n", - "b:+1 -------++-------------------------------------------------------\n", - "\n", - " 1293\n", - "phase:+1\n", - "a:+1 -----+--+-------------------------------------------------------\n", - "b:+1 -------++-------------------------------------------------------\n", - "\n", - " 1294\n", - "phase:+1\n", - "a:+1 ------+-+-------------------------------------------------------\n", - "b:+1 -------++-------------------------------------------------------\n", - "\n", - " 1295\n", - "phase:+1\n", - "a:+1 -------++-------------------------------------------------------\n", - "b:+1 -------++-------------------------------------------------------\n", - " ]; m_H = ; m_S2 = ; eigensystem = ;\n", - "n_states = 1}\n" - ] - }, - "execution_count": 62, - "metadata": {}, - "output_type": "execute_result" - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - " 1 0.0000000000 3.65952090e-01\n", - " 2 -0.0452489502 4.87297160e-02\n", - " 3 -0.0467469361 8.29041714e-03\n", - " 4 -0.0467803809 8.74238341e-04\n", - " 5 -0.0467812326 3.84287838e-05\n", - " 6 -0.0467812361 4.06295029e-06\n" - ] - }, - { - "data": { - "text/plain": [ - "val ci_coef : Lacaml.D.Mat.t =\n", - " C1\n", - " R1 0.948649\n", - " R2 0\n", - " R3 0\n", - " ...\n", - " R1294 0\n", - " R1295 0\n", - " R1296 9.55064E-05\n", - "val ci_energy : Lacaml.D.Vec.t =\n", - " R1 R2 R3 R5 R6 R7\n", - " -14.6135 -14.181 -14.0303 ... -13.5633 -12.9511 -8.96937\n" - ] - }, - "execution_count": 62, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ - "let ci = CI.make ~n_states:state aux_space\n", - "let aux_ci = CI.make ~n_states:state aux_space\n", + "let ci = CI.make ~n_states:state in_space\n", "\n", "let ci_coef, ci_energy = Lazy.force ci.eigensystem \n", "\n" @@ -14134,2882 +500,28 @@ }, { "cell_type": "code", - "execution_count": 71, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Number of determinants : 253 253 64009\n" - ] - }, - { - "data": { - "text/plain": [ - "val det_list : (Determinant.t * Determinant.t) list =\n", - 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");\n", - "(phase:+1\n", - " a:+1 ----+-------+---------------------------------------------------\n", - " b:+1 ++--------------------------------------------------------------\n", - ",\n", - "phase:+1\n", - "a:+1 ----+-------+---------------------------------------------------\n", - "b:+1 ++--------------------------------------------------------------\n", - ");\n", - "(phase:+1\n", - " a:+1 -----+------+---------------------------------------------------\n", - " b:+1 ++--------------------------------------------------------------\n", - ",\n", - "phase:+1\n", - "a:+1 -----+------+---------------------------------------------------\n", - "b:+1 ++--------------------------------------------------------------\n", - ");\n", - "(phase:+1\n", - " a:+1 ------+-----+---------------------------------------------------\n", - " b:+1 ++--------------------------------------------------------------\n", - ",\n", - "phase:+1\n", - "a:+1 ------+-----+---------------------------------------------------\n", - 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");\n", - "(phase:+1\n", - " a:+1 ---------+---+--------------------------------------------------\n", - " b:+1 ++--------------------------------------------------------------\n", - ",\n", - "phase:+1\n", - "a:+1 ---------+---+--------------------------------------------------\n", - "b:+1 ++--------------------------------------------------------------\n", - ");\n", - "(phase:+1\n", - " a:+1 ----------+--+--------------------------------------------------\n", - " b:+1 ++--------------------------------------------------------------\n", - ",\n", - "phase:+1\n", - "a:+1 ----------+--+--------------------------------------------------\n", - "b:+1 ++--------------------------------------------------------------\n", - ");\n", - "(phase:+1\n", - " a:+1 -----------+-+--------------------------------------------------\n", - " b:+1 ++--------------------------------------------------------------\n", - ",\n", - "phase:+1\n", - "a:+1 -----------+-+--------------------------------------------------\n", - 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");\n", - "(phase:+1\n", - " a:+1 -------------++-------------------------------------------------\n", - " b:+1 ++--------------------------------------------------------------\n", - ",\n", - "phase:+1\n", - "a:+1 -------------++-------------------------------------------------\n", - "b:+1 ++--------------------------------------------------------------\n", - ");\n", - "(phase:+1\n", - " a:+1 +--------------+------------------------------------------------\n", - " b:+1 ++--------------------------------------------------------------\n", - ",\n", - "phase:+1\n", - "a:+1 +--------------+------------------------------------------------\n", - "b:+1 ++--------------------------------------------------------------\n", - ");\n", - "(phase:+1\n", - " a:+1 -+-------------+------------------------------------------------\n", - " b:+1 ++--------------------------------------------------------------\n", - ",\n", - "phase:+1\n", - "a:+1 -+-------------+------------------------------------------------\n", - 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" a:+1 ---------------++-----------------------------------------------\n", - " b:+1 ++--------------------------------------------------------------\n", - ", ...);\n", - "...]\n" - ] - }, - "execution_count": 71, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "text/plain": [ - "val det_a : (Determinant.t * Determinant.t) array =\n", - " [|(phase:+1\n", - " a:+1 +--------+------------------------------------------------------\n", - " b:+1 ++--------------------------------------------------------------\n", - ",\n", - "phase:+1\n", - "a:+1 +--------+------------------------------------------------------\n", - "b:+1 ++--------------------------------------------------------------\n", - ");\n", - "(phase:+1\n", - " a:+1 -+-------+------------------------------------------------------\n", - " b:+1 ++--------------------------------------------------------------\n", - ",\n", - "phase:+1\n", - "a:+1 -+-------+------------------------------------------------------\n", - 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");\n", - "(phase:+1\n", - " a:+1 ---+--------+---------------------------------------------------\n", - " b:+1 ++--------------------------------------------------------------\n", - ",\n", - "phase:+1\n", - "a:+1 ---+--------+---------------------------------------------------\n", - "b:+1 ++--------------------------------------------------------------\n", - ");\n", - "(phase:+1\n", - " a:+1 ----+-------+---------------------------------------------------\n", - " b:+1 ++--------------------------------------------------------------\n", - ",\n", - "phase:+1\n", - "a:+1 ----+-------+---------------------------------------------------\n", - "b:+1 ++--------------------------------------------------------------\n", - ");\n", - "(phase:+1\n", - " a:+1 -----+------+---------------------------------------------------\n", - " b:+1 ++--------------------------------------------------------------\n", - ",\n", - "phase:+1\n", - "a:+1 -----+------+---------------------------------------------------\n", - 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";\n", - "phase:+1\n", - "a:+1 +-+-------------------------------------------------------------\n", - "b:+1 --+-+-----------------------------------------------------------\n", - ";\n", - "phase:+1\n", - "a:+1 -++-------------------------------------------------------------\n", - "b:+1 --+-+-----------------------------------------------------------\n", - ";\n", - "phase:+1\n", - "a:+1 +--+------------------------------------------------------------\n", - "b:+1 --+-+-----------------------------------------------------------\n", - ";\n", - "phase:+1\n", - "a:+1 -+-+------------------------------------------------------------\n", - "b:+1 --+-+-----------------------------------------------------------\n", - ";\n", - "phase:+1\n", - "a:+1 --++------------------------------------------------------------\n", - "b:+1 --+-+-----------------------------------------------------------\n", - ";\n", - "phase:+1\n", - "a:+1 +---+-----------------------------------------------------------\n", - "b:+1 --+-+-----------------------------------------------------------\n", - ";\n", - "phase:+1\n", - "a:+1 -+--+-----------------------------------------------------------\n", - "b:+1 --+-+-----------------------------------------------------------\n", - ";\n", - "phase:+1\n", - "a:+1 --+-+-----------------------------------------------------------\n", - "b:+1 --+-+-----------------------------------------------------------\n", - ";\n", - "phase:+1\n", - "a:+1 ---++-----------------------------------------------------------\n", - "b:+1 --+-+-----------------------------------------------------------\n", - ";\n", - "phase:+1\n", - "a:+1 +----+----------------------------------------------------------\n", - "b:+1 --+-+-----------------------------------------------------------\n", - ";\n", - "...|]\n" - ] - }, - "execution_count": 71, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "text/plain": [ - "val m_H_aux : Lacaml.D.mat =\n", - " C1 C2 C3 C31498 C31499 C31500\n", - " R1 5.62223E-16 -8.12115E-16 -0 ... 0 0 0\n", - " R2 -1.18969E-16 -0 -0.00193461 ... 0 0 0\n", - " R3 -0 -1.45984E-15 -0.0141748 ... 0 0 0\n", - " ... ... ... ... ... ... ...\n", - " R1294 0 0 0 ... -0.00263572 0 0\n", - " R1295 0 0 0 ... 0 -0.00263572 0\n", - " R1296 0 0 0 ... 0 0 -0.00263572\n", - "val m_F_aux : Lacaml.D.mat =\n", - " C1 C2 C3 C31498 C31499 C31500\n", - " R1 0 -0 -0 ... 0 0 0\n", - " R2 0 -0 0.000455272 ... 0 0 0\n", - " R3 -0 0 0.00241097 ... 0 0 0\n", - " ... ... ... ... ... ... ...\n", - " R1294 0 0 0 ... 0.00072775 0 0\n", - " R1295 0 0 0 ... 0 0.00072775 0\n", - " R1296 0 0 0 ... 0 0 0.00072775\n" - ] - }, - "execution_count": 71, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ - "let det_list =\n", + "let out_list =\n", " Util.stream_to_list (det_space_out ())\n", " \n", - "let det_a = Array.of_list det_list\n", - "\n", - "let det_I =\n", - " Util.stream_to_list @@ det_space_in ()\n", - " |> Array.of_list\n", + "let in_list =\n", + " Util.stream_to_list (det_space_in ())\n", + " \n", + "let det_a = Array.of_list out_list\n", + " |> Array.map (fun (i,_) -> i)\n", "\n", + "let det_I = Array.of_list in_list\n" + ] + }, + { + "cell_type": "raw", + "metadata": { + "collapsed": true + }, + "source": [ "let m_H_aux, m_F_aux = \n", " \n", " let rec col_vecs_list accu_H accu_F = function\n", @@ -17018,17 +530,17 @@ " List.rev accu_F \n", " | (ki, ki') :: rest when ki = ki' ->\n", " begin\n", - " let h, f = \n", - " List.map (fun kj ->\n", - " match hf_ij aux_basis kj ki with\n", - " | [ a ; b ] -> a, b\n", - " | _ -> assert false ) in_dets\n", - " |> List.split\n", - " in\n", - " let h = Vec.of_list h in\n", - " let f = Vec.of_list f in\n", - " scal 0.5 f; (* Specific top He singlet *)\n", - " col_vecs_list (h::accu_H) (f::accu_F) rest\n", + " let h, f = \n", + " List.map (fun kj ->\n", + " match hf_ij aux_basis kj ki with\n", + " | [ a ; b ] -> a, b\n", + " | _ -> assert false ) in_list\n", + " |> List.split\n", + " in\n", + " let h = Vec.of_list h in\n", + " let f = Vec.of_list f in\n", + " scal 0.5 f; (* Specific to He singlet *)\n", + " col_vecs_list (h::accu_H) (f::accu_F) rest\n", " end\n", " | (ki, ki') :: rest ->\n", " begin\n", @@ -17036,82 +548,226 @@ " end\n", " in\n", " let h, f = \n", - " col_vecs_list [] [] det_list\n", + " col_vecs_list [] [] out_list\n", " in\n", " Mat.of_col_vecs_list h,\n", " Mat.of_col_vecs_list f\n", - " \n" + " " + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Function to generate all intermediate external determinants $|\\alpha \\rangle$ between $|I\\rangle$ and $|J\\rangle$, with a positive phase factor.\n", + "\n", + "* `exc` is the degree of excitation between $|I\\rangle$ and $|J\\rangle$\n", + "* `cabs` is the number of electrons in the CABS\n", + "* `l` is the degree of excitation between $|I\\rangle$ and $|\\alpha \\rangle$\n", + "* `r` is the degree of excitation between $|\\alpha \\rangle$ and $|J\\rangle$" ] }, { "cell_type": "code", - "execution_count": 72, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "- : float = 0.\n" - ] - }, - "execution_count": 72, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], + "source": [ + "let mos_cabs = \n", + " Util.list_range (mo_num+1) aux_num\n", + "\n", + "\n", + "let generate_alphas ki kj exc cabs l r =\n", + " (* Check input excitation degree *)\n", + " let d = Determinant.degree ki kj in\n", + " if d <> exc then\n", + " Printf.sprintf \"Invalid excitation degree. Expected %d and found %d.\" exc d\n", + " |> failwith;\n", + " \n", + " (* Generate single excitations *)\n", + " let all_singles ki =\n", + " let mos_a, mos_b = Determinant.to_lists ki in\n", + " [ List.map (fun hole -> \n", + " List.map (fun particle ->\n", + " Determinant.single_excitation Spin.Alfa hole particle ki\n", + " ) mos_cabs\n", + " ) mos_a\n", + " ;\n", + " List.map (fun hole -> \n", + " List.map (fun particle ->\n", + " Determinant.single_excitation Spin.Beta hole particle ki\n", + " ) mos_cabs\n", + " ) mos_b \n", + " ]\n", + " |> List.concat\n", + " |> List.concat\n", + " |> List.map (fun x -> Determinant.set_phase Phase.Pos x)\n", + " in\n", + " \n", + " (* Generate double excitations *)\n", + " let all_doubles ki =\n", + " let mos_a, mos_b = Determinant.to_lists ki in\n", + " [ List.map (fun hole -> (* Alpha-Alpha *)\n", + " List.map (fun particle ->\n", + " List.map (fun hole' -> \n", + " List.map (fun particle' ->\n", + " if hole' > hole && particle' < particle then\n", + " Some (Determinant.double_excitation Spin.Alfa hole particle Spin.Alfa hole' particle' ki)\n", + " else None\n", + " ) mos_cabs\n", + " ) mos_a \n", + " ) mos_cabs\n", + " ) mos_a\n", + " ; \n", + " List.map (fun hole -> (* Beta-Beta *)\n", + " List.map (fun particle ->\n", + " List.map (fun hole' -> \n", + " List.map (fun particle' ->\n", + " if hole' > hole && particle' < particle then\n", + " Some (Determinant.double_excitation Spin.Beta hole particle Spin.Beta hole' particle' ki)\n", + " else None\n", + " ) mos_cabs\n", + " ) mos_b \n", + " ) mos_cabs\n", + " ) mos_b\n", + " ;\n", + " List.map (fun hole -> (* Alpha-Beta *)\n", + " List.map (fun particle ->\n", + " List.map (fun hole' -> \n", + " List.map (fun particle' ->\n", + " Some (Determinant.double_excitation Spin.Alfa hole particle Spin.Beta hole' particle' ki)\n", + " ) mos_cabs\n", + " ) mos_a \n", + " ) mos_cabs\n", + " ) mos_a\n", + " ]\n", + " |> List.concat\n", + " |> List.concat\n", + " |> List.concat\n", + " |> List.concat\n", + " |> Util.list_some\n", + " |> List.map (fun x -> Determinant.set_phase Phase.Pos x)\n", + " in\n", + "\n", + " (* Generate left and right excitations *)\n", + " let al = \n", + " match l with\n", + " | 1 -> all_singles ki\n", + " | 2 -> all_doubles ki\n", + " | _ -> assert false\n", + " in\n", + " let ar = \n", + " match r with\n", + " | 1 -> all_singles kj\n", + " | 2 -> all_doubles kj\n", + " | _ -> assert false\n", + " in\n", + " \n", + " let mo_class = DeterminantSpace.mo_class in_space in\n", + " let m l =\n", + " List.fold_left (fun accu i ->\n", + " let j = i-1 in Bitstring.logor accu (Bitstring.shift_left_one mo_num j)\n", + " ) (Bitstring.zero mo_num) l\n", + " in\n", + " let aux_mask = m (MOClass.auxiliary_mos mo_class) in\n", + " let good_cabs k = \n", + " let alfa =\n", + " Determinant.alfa k\n", + " |> Spindeterminant.bitstring\n", + " in\n", + " let beta =\n", + " Determinant.beta k\n", + " |> Spindeterminant.bitstring\n", + " in\n", + " let a = Bitstring.logand aux_mask alfa\n", + " and b = Bitstring.logand aux_mask beta\n", + " in\n", + " Bitstring.popcount a + Bitstring.popcount b = cabs\n", + " in\n", + " let good_lr k =\n", + " Determinant.degree ki k = l &&\n", + " Determinant.degree k kj = r \n", + " in\n", + "\n", + "\n", + " \n", + " (* Merge lists in a set of unique determinants *)\n", + " List.concat [ al; ar ]\n", + " |> List.sort_uniq compare\n", + " \n", + " (* Filter out all determinants with incorrect numbers of electrons in the CABS *)\n", + " |> List.filter good_cabs\n", + " \n", + " (* Filter out all determinants with incorrect excitation numbers *)\n", + " |> List.filter good_lr\n", + " \n", + " \n", + "let compute_HaaF ki alphas kj =\n", + " List.fold_left (fun accu alpha -> accu\n", + " +. h_ij aux_basis ki alpha\n", + " *. f_ij aux_basis alpha kj\n", + " ) 0. alphas\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], "source": [] }, { "cell_type": "code", - "execution_count": 73, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "- : int = 1296\n" - ] - }, - "execution_count": 73, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "text/plain": [ - "- : int = 31500\n" - ] - }, - "execution_count": 73, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "text/plain": [ - "- : int = 1296\n" - ] - }, - "execution_count": 73, - "metadata": {}, - "output_type": "execute_result" - }, - { - "data": { - "text/plain": [ - "- : int = 31500\n" - ] - }, - "execution_count": 73, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ - "Mat.dim1 m_H_aux ;;\n", - "Mat.dim2 m_H_aux ;;\n", - "Mat.dim1 m_F_aux ;;\n", - "Mat.dim2 m_F_aux ;;" + "let ki = det_I.(0) \n", + "let kj = det_I.(0)\n", + "let alphas =\n", + " generate_alphas ki kj 0 1 1 1\n", + "\n", + "let _ =\n", + " compute_HaaF ki alphas kj\n", + "\n", + " \n", + "(*\n", + "|> SetDet.iter (fun x -> Format.printf \"@[%a@]@;\" (Determinant.pp 24) x)\n", + "*)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "scrolled": true + }, + "outputs": [], + "source": [ + "String.concat" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# 0 1 11" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "png_image \"0_1_11.png\"" ] }, { @@ -17123,6 +779,7 @@ } ], "metadata": { + "celltoolbar": "Raw Cell Format", "kernelspec": { "display_name": "OCaml 4.07.1", "language": "OCaml",