#include "macros.h" ! GUGA module containg as much matrix element calculation functionality as ! possible. module guga_matrixElements use SystemData, only: nEl, nBasis, ECore, t_tJ_model, t_heisenberg_model, t_new_hubbard, & t_new_real_space_hubbard, treal, nSpatOrbs, t_mixed_hubbard, ElecPairs, & is_init_guga, tStoquastize use constants, only: dp, n_int, hel_zero, int_rdm, bn2_, Root2 use bit_reps, only: decode_bit_det use OneEInts, only: GetTMatEl use procedure_pointers, only: get_umat_el use guga_bitRepOps, only: isDouble, calcB_vector_nI, isProperCSF_nI, CSF_Info_t, & convert_ilut_toGUGA, identify_excitation, findFirstSwitch, findLastSwitch, & calcb_vector_ilut, count_open_orbs_ij use guga_bitRepOps, only: contract_1_rdm_ind, contract_2_rdm_ind use util_mod, only: binary_search_ilut, operator(.isclose.), stop_all, near_zero, operator(.div.) use guga_data, only: projE_replica, ExcitationInformation_t, excit_type, gen_type use guga_data, only: funA_0_2overR2, minFunA_2_0_overR2, funA_2_0_overR2, & funA_m1_1_overR2, funA_3_1_overR2, minFunA_0_2_overR2, WeightData_t use guga_data, only: getdoublematrixelement, getmixedfullstop, getSingleMatrixElement, & getdoublecontribution use guga_types, only: WeightObj_t use bit_rep_data, only: niftot, nifd use MPI_wrapper, only: iprocindex use CalcData, only: matele_cutoff, t_matele_cutoff, t_trunc_guga_pgen, & t_trunc_guga_pgen_noninits, trunc_guga_pgen, t_trunc_guga_matel, trunc_guga_matel use bit_rep_data, only: nifguga use DetBitOps, only: DetBitEQ use guga_procedure_pointers, only: & calc_orbital_pgen_contrib_start, calc_orbital_pgen_contrib_end, & calc_orbital_pgen_contr use FciMCData, only: tFillingStochRDMOnFly better_implicit_none private public :: calc_guga_matrix_element, calc_mixed_contr_integral, calc_integral_contribution_single public :: calcDiagMatEleGuga_nI, calcDiagExchangeGUGA_nI, calcDiagMatEleGUGA_ilut public :: calcremainingswitches_excitinfo_double, calcremainingswitches_excitinfo_single, & calcstartprob, calcstayingprob, endfx, endgx, & init_fullstartweight, init_singleweight public :: calc_mixed_start_contr_sym, calc_mixed_end_contr_sym, calc_mixed_contr_sym, & calc_mixed_start_contr_integral, calc_mixed_start_contr_pgen, & calc_mixed_end_contr_pgen, calc_mixed_end_contr_integral, & calc_mixed_contr_pgen public :: get_forced_zero_double, getminus_double, getminus_semistart, getplus_double, getplus_semistart, init_doubleweight, init_semistartweight abstract interface ! to make the recalculation of the branch-weights for mixed full-stop ! excitations more efficient, set up an array of functions which ! give the corresponding branching tree decision to easily recalculate ! the branch_pgen for different fullends without having to check the ! taken path for every iteration function branch_weight_function(weight, bVal, negSwitches, posSwitches) & result(prob) use constants, only: dp use guga_types, only: WeightObj_t implicit none type(WeightObj_t), intent(in) :: weight real(dp), intent(in) :: bval, negSwitches, posSwitches real(dp) :: prob end function branch_weight_function end interface type :: BranchWeightArr_t procedure(branch_weight_function), pointer, nopass :: ptr => null() end type BranchWeightArr_t contains pure subroutine calc_guga_matrix_element(ilutI, csf_i, ilutJ, csf_j, excitInfo, mat_ele, t_hamil, & rdm_ind, rdm_mat) ! function which, given the 2 CSFs ilutI/J and the excitation ! information, connecting those 2, calculates the Hamiltionian ! matrix element between those 2 ! use a flag to distinguish between only guga-mat_ele calculation ! and full hamiltonian matrix element calculation integer(n_int), intent(in) :: ilutI(0:niftot), ilutJ(0:niftot) type(CSF_Info_t), intent(in) :: csf_i, csf_j type(ExcitationInformation_t), intent(out) :: excitInfo HElement_t(dp), intent(out) :: mat_ele logical, intent(in) :: t_hamil integer(int_rdm), intent(out), allocatable, optional :: rdm_ind(:) real(dp), intent(out), allocatable, optional :: rdm_mat(:) character(*), parameter :: this_routine = "calc_guga_matrix_element" integer(n_int) :: tmp_i(0:nifguga) mat_ele = h_cast(0.0_dp) ASSERT(present(rdm_ind) .eqv. present(rdm_mat)) ! check diagonal case first if (DetBitEQ(ilutI, ilutJ)) then call convert_ilut_toGUGA(ilutI, tmp_i) ! i think I should do a change here for the Heisenberg or ! tJ model.. mat_ele = calcDiagMatEleGUGA_ilut(tmp_i) return end if excitInfo = identify_excitation(ilutI, ilutJ) ! more than a double excitation! leave with 0 matrix element if (.not. excitInfo%valid) return ! for the hubbard model implementation, depending if it is in the ! momentum- or real-space i can get out of here if we identify ! excitation types which are definetly 0 ! i could do that more efficiently if we identify it already ! earlier but for now do it here! if (t_hamil) then ! make this check only if we want the hamiltonian matrix ! element. for general coupling coefficients (eg. for RDMs) ! i do need this contributions anyway if (t_new_hubbard) then if (treal .or. t_new_real_space_hubbard) then ! only singles in the real-space hubbard! if (excitInfo%typ /= excit_type%single) return else ! only double excitations in the momentum-space hubbard! if (excitInfo%typ == excit_type%single) return end if end if ! make the adjustment for the Heisenberg model if (t_heisenberg_model & .and. excitInfo%typ /= excit_type%fullstart_stop_mixed) then return end if if (t_tJ_model .and. & (.not. (excitInfo%typ == excit_type%single & .or. excitInfo%typ == excit_type%fullstart_stop_mixed))) & return end if ! i think in the excitation identification i can not find out if the ! delta B value is abs>2 so i have to do that here.. or specific for ! the type of excitations below.. for singles its not allowed ! abs > 1 .. ! but i think for the double excitations i cannot do that generally ! since i have to check for the overlap and non-overlap regions ! specifically ! then i need a select case to specifically calculate all the ! different types of excitations ! essentially i can just mimick the stochastic excitation creation ! routines but with a fixed chosen excitation select case (excitInfo%typ) case (excit_type%single) ! pure single excitation ! but here i have to calculate all the double excitation ! influences which can lead to the same excitation(weights etc.) call calc_single_excitation_ex(csf_i, csf_j, excitInfo, mat_ele, & t_hamil, rdm_ind, rdm_mat) case (excit_type%single_overlap_L_to_R) ! single overlap lowering into raising ! maybe i have to check special conditions on the overlap site. call calc_single_overlap_mixed_ex(csf_i, csf_j, excitInfo, mat_ele, & t_hamil, rdm_ind, rdm_mat) case (excit_type%single_overlap_R_to_L) ! single overlap raising into lowering ! maybe i have to check special conditions on the overlap site. call calc_single_overlap_mixed_ex(csf_i, csf_j, excitInfo, mat_ele, & t_hamil, rdm_ind, rdm_mat) case (excit_type%double_lowering) ! normal double lowering ! question is can i combine more functions here since i know ! both CSFs.. i think so! ! deal with order parameter for switched indices call calc_normal_double_ex(csf_i, csf_j, excitInfo, mat_ele, & t_hamil, rdm_ind, rdm_mat) case (excit_type%double_raising) ! normal double raising ! here i have to deal with the order parameter for switched ! indices .. call calc_normal_double_ex(csf_i, csf_j, excitInfo, mat_ele, & t_hamil, rdm_ind, rdm_mat) case (excit_type%double_L_to_R_to_L) ! lowering into raising into lowering ! can i combine these 4 similar excitations in one routine? ! deal with non-overlap if no spin-coupling changes! call calc_normal_double_ex(csf_i, csf_j, excitInfo, mat_ele, & t_hamil, rdm_ind, rdm_mat) case (excit_type%double_R_to_L_to_R) ! raising into lowering into raising ! here i have to consider the non-overlap contribution if no ! spin-coupling changes in the overlap range call calc_normal_double_ex(csf_i, csf_j, excitInfo, mat_ele, & t_hamil, rdm_ind, rdm_mat) case (excit_type%double_L_to_R) ! lowering into raising double ! consider non-overlap if no spin-coupling changes! call calc_normal_double_ex(csf_i, csf_j, excitInfo, mat_ele, & t_hamil, rdm_ind, rdm_mat) case (excit_type%double_R_to_L) ! raising into lowering double ! here i also have to consider the non-overlap contribution if no ! spin-coupling changes in the overlap range call calc_normal_double_ex(csf_i, csf_j, excitInfo, mat_ele, & t_hamil, rdm_ind, rdm_mat) case (excit_type%fullstop_lowering) ! full-stop 2 lowering ! here only x0 matrix element in overlap range! ! also combine fullstop-alike call calc_fullstop_alike_ex(csf_i, csf_j, excitInfo, mat_ele, & t_hamil, rdm_ind, rdm_mat) case (excit_type%fullstop_raising) ! full-stop 2 raising ! here only x0 matrix elment in overlap range! call calc_fullstop_alike_ex(csf_i, csf_j, excitInfo, mat_ele, & t_hamil, rdm_ind, rdm_mat) case (excit_type%fullstop_L_to_R) ! full-stop lowering into raising ! here i have to consider all the singly occupied orbital ! influences ABOVE the last spin-coupling change ! this is more of a pain.. do later! ! finished the "easy" ones.. now to the annoying.. call calc_fullstop_mixed_ex(ilutI, csf_i, ilutJ, csf_j, excitInfo, mat_ele, & t_hamil, rdm_ind, rdm_mat) case (excit_type%fullstop_R_to_L) ! full-stop raising into lowering ! here i have to consider all the singly occupied orbital ! influences ABOVE the last spin-coupling change call calc_fullstop_mixed_ex(ilutI, csf_i, ilutJ, csf_j, excitInfo, mat_ele, & t_hamil, rdm_ind, rdm_mat) case (excit_type%fullstart_lowering) ! full-start 2 lowering ! here only x0 matrix element in overlap range! call calc_fullstart_alike_ex(csf_i, csf_j, excitInfo, mat_ele, & t_hamil, rdm_ind, rdm_mat) case (excit_type%fullstart_raising) ! full-start 2 raising ! here only the x0-matrix in the overlap range (this implies no ! spin-coupling changes, but i already dealt with that! (hopefully!)) call calc_fullstart_alike_ex(csf_i, csf_j, excitInfo, mat_ele, & t_hamil, rdm_ind, rdm_mat) case (excit_type%fullStart_L_to_R) ! full-start lowering into raising ! here i have to consider all the other singly occupied orbital ! influences BELOW the first spin-coupling change call calc_fullstart_mixed_ex(ilutI, csf_i, ilutJ, csf_j, excitInfo, mat_ele, & t_hamil, rdm_ind, rdm_mat) case (excit_type%fullstart_R_to_L) ! full-start raising into lowering ! here i have to consider all the other singly occupied orbital ! influences BELOW the first spin-coupling change call calc_fullstart_mixed_ex(ilutI, csf_i, ilutJ, csf_j, excitInfo, mat_ele, & t_hamil, rdm_ind, rdm_mat) case (excit_type%fullstart_stop_alike) ! full-start into full-stop alike ! here no spin-coupling changes are allowed! call calc_fullstart_fullstop_alike_ex(csf_i, excitInfo, & mat_ele, t_hamil, rdm_ind, rdm_mat) case (excit_type%fullstart_stop_mixed) ! full-start into full-stop mixed ! here i have to consider all the singly occupied orbitals ! below the first spin-change and above the last spin change call calc_fullstart_fullstop_mixed_ex(ilutI, csf_i, ilutJ, csf_j, excitInfo, & mat_ele, t_hamil, rdm_ind, rdm_mat) case default call stop_all(this_routine, "unexpected excitation type") end select if (tStoquastize) mat_ele = -abs(mat_ele) if (t_matele_cutoff .and. abs(mat_ele) < matele_cutoff) mat_ele = h_cast(0.0_dp) end subroutine calc_guga_matrix_element pure function calcDiagMatEleGuga_nI(nI) result(hel_ret) ! calculates the diagonal Hamiltonian matrix element when a CSF in ! nI(nEl) form is provided and returns hElement of type hElement_t integer, intent(in) :: nI(nEl) HElement_t(dp) :: hel_ret ! have to loop over the number of spatial orbitals i , and within ! loop again over orbitals j > i, s indicates spatial orbitals integer :: iOrb, jOrb, inc1, inc2, sOrb, pOrb real(dp) :: nOcc1, nOcc2 hel_ret = ECore iOrb = 1 ! loop over nI spin orbital entries: good thing is unoccupied orbitals ! do not contribute to the single matrix element part. do while (iOrb <= nEl) ! spatial orbital index needed for get_umat_el access sOrb = (nI(iOrb) + 1) / 2 ! have to check if orbital is singly or doubly occupied. if (isDouble(nI, iOrb)) then ! double has two part. int. contribution nOcc1 = 2.0_dp hel_ret = hel_ret + nOcc1 * GetTMatEl(nI(iOrb), nI(iOrb)) + & get_umat_el(sOrb, sOrb, sOrb, sOrb) ! correctly count through spin orbitals if its a double occ. inc1 = 2 else ! single occupation nOcc1 = 1.0_dp hel_ret = hel_ret + nOcc1 * GetTMatEl(nI(iOrb), nI(iOrb)) inc1 = 1 end if ! second loop: jOrb = iOrb + inc1 do while (jOrb <= nEl) pOrb = (nI(jOrb) + 1) / 2 ! again check for double occupancies if (isDouble(nI, jOrb)) then nOcc2 = 2.0_dp inc2 = 2 else nOcc2 = 1.0_dp inc2 = 1 end if ! standard two particle contribution if (.not. (t_tJ_model .or. t_heisenberg_model)) then hel_ret = hel_ret + nOcc1 * nOcc2 * ( & get_umat_el(sOrb, pOrb, sOrb, pOrb) - & get_umat_el(sOrb, pOrb, pOrb, sOrb) / 2.0_dp) end if ! calculate exchange integral part, involving Shavitt ! rules for matrix elements, only contributes if both ! stepvectors are 1 or 2, still to be implemented.. if ((nOcc1.isclose.1.0_dp) .and. (nOcc2.isclose.1.0_dp)) then hel_ret = hel_ret - get_umat_el(sOrb, pOrb, pOrb, sOrb) * & calcDiagExchangeGUGA_nI(iOrb, jOrb, nI) / 2.0_dp if (t_tJ_model) then hel_ret = hel_ret + get_umat_el(sOrb, pOrb, pOrb, sOrb) / 2.0 end if end if ! increment the counters jOrb = jOrb + inc2 end do iOrb = iOrb + inc1 end do end function calcDiagMatEleGUGA_nI pure function calcDiagMatEleGuga_ilut(ilut) result(hElement) ! function to calculate the diagonal matrix element if a stepvector ! in ilut format is given integer(n_int), intent(in) :: ilut(0:niftot) HElement_t(dp) :: hElement integer :: nI(nEl) call decode_bit_det(nI, ilut) hElement = calcDiagMatEleGUGA_nI(nI) end function calcDiagMatEleGuga_ilut pure function calcDiagExchangeGUGA_nI(iOrb, jOrb, nI) result(exchange) ! calculates the exchange contribution to the diagonal matrix elements ! this is the implementation if only nI is provided integer, intent(in) :: iOrb, jOrb, nI(nEl) real(dp) :: exchange real(dp) :: bVector(nEl) integer :: i ! the b-vector is also needed for these calculations: bVector = calcB_vector_nI(nI) ! probably could use current b vector.. or reference b vector even... ! yes definitly. no not really since this is also used for general ! diagonal matrix elements not only the current determinant in the ! fciqmc loop exchange = 1.0_dp ! then i need the exchange product term between orbitals s and p do i = iOrb + 1, jOrb - 1 if (.not. isDouble(nI, i)) then if (is_beta(nI(i))) then exchange = exchange * functionA(bVector(i), 2.0_dp, 0.0_dp) & * functionA(bVector(i), -1.0_dp, 1.0_dp) else exchange = exchange * functionA(bVector(i), 0.0_dp, 2.0_dp) * & functionA(bVector(i), 3.0_dp, 1.0_dp) end if end if end do if (is_beta(nI(iOrb))) then exchange = exchange * functionA(bVector(iOrb), 2.0_dp, 0.0_dp) if (is_beta(nI(jOrb))) then exchange = exchange * functionA(bVector(jOrb), -1.0_dp, 1.0_dp) else exchange = -exchange * functionA(bVector(jOrb), 3.0_dp, 1.0_dp) end if else exchange = exchange * functionA(bVector(iOrb), 0.0_dp, 2.0_dp) if (is_beta(nI(jOrb))) then exchange = -exchange * functionA(bVector(jOrb), -1.0_dp, 1.0_dp) else exchange = exchange * functionA(bVector(jOrb), 3.0_dp, 1.0_dp) end if end if end function calcDiagExchangeGUGA_nI elemental function functionA(bValue, x, y) result(r) ! calculated the "A" function used for Shavitts matrix element calc. real(dp), intent(in) :: bValue, x, y real(dp) :: r r = sqrt((bValue + x) / (bValue + y)) end function functionA pure subroutine calc_single_excitation_ex(csf_i, csf_j, excitInfo, mat_ele, & t_calc_full, rdm_ind, rdm_mat) ! routine to exactly calculate the matrix element between so singly ! connected CSFs, with the option to output also all the indices and ! overlap matrix elements necessary for the rdm calculation type(CSF_Info_t), intent(in) :: csf_i, csf_j type(ExcitationInformation_t), intent(in) :: excitInfo HElement_t(dp), intent(out) :: mat_ele logical, intent(in), optional :: t_calc_full integer(int_rdm), intent(out), allocatable, optional :: rdm_ind(:) real(dp), intent(out), allocatable, optional :: rdm_mat(:) character(*), parameter :: this_routine = "calc_single_excitation_ex" integer :: iOrb, db, step1, step2 real(dp) :: bVal HElement_t(dp) :: integral logical :: t_calc_full_ ! just mimick the stochastic single excitation! real(dp) :: tmp_mat integer :: delta_b(nSpatOrbs) def_default(t_calc_full_, t_calc_full, .true.) ASSERT(present(rdm_ind) .eqv. present(rdm_mat)) ! set defaults for the output if we excit early.. mat_ele = h_cast(0.0_dp) delta_b = csf_i%B_int - csf_j%B_int associate (i => excitInfo%i, j => excitInfo%j, st => excitInfo%fullstart, & en => excitInfo%fullEnd, gen => excitInfo%currentGen) if (present(rdm_ind) .and. present(rdm_mat)) then allocate(rdm_ind(1), source=0_int_rdm) allocate(rdm_mat(1), source=0.0_dp) rdm_ind = contract_1_rdm_ind(i, j) rdm_mat = 0.0_dp end if ! this deltaB info can slip through the excitation identifier.. if (any(abs(delta_b) > 1)) return if (t_calc_full_) then integral = getTmatEl(2 * i, 2 * j) else integral = h_cast(1.0_dp) end if tmp_mat = 1.0_dp ! what do i need from the 2 CSFs to calculate all the matrix elements? ! the 2 stepvalues: d, d' -> write a routine which only calculates those ! the generator type: gen ! the currentB value of I, b -> also calc. that in the routine to get d ! and the deltaB value: db ! since i mostly use this function to calculate the overlap with ! the reference determinant it is probably a good idea to ! calculate the necessary information for the reference determinant ! once and store it.. and maybe use a flag here to check what ! kind of usage of this function is.. or outside in the calling ! function.. ! then i can just loop over the whole excitation range without ! distinction between start.. (mabye end i have to deal with specifically!) ! here i have to calculate the starting element ! step1 = csf_i%stepvector(st) step2 = csf_j%stepvector(st) bVal = csf_i%b_real(st) ! i think i have to take the deltaB for the next orb or? ! because i need the outgoing deltaB value.. ! nah.. i need the incoming! ! damn i think i need the deltaB value from the previous orbital.. ! no.. for the single start i need the outgoing deltab, that the ! convention how to access the matrix elements, but then i need the ! incoming deltaB value.. or lets check that out how this works ! exactly db = delta_b(st) tmp_mat = tmp_mat * getSingleMatrixElement(step2, step1, db, gen, bVal) ! i think it can still always happen that the matrix element is 0.. ! but maybe for the rdm case i have to do something more involved.. ! to set all the corresponding indices to 0.. if (near_zero(tmp_mat)) return do iOrb = st + 1, en - 1 step1 = csf_i%stepvector(iOrb) step2 = csf_j%stepvector(iOrb) bVal = csf_i%b_real(iOrb) db = delta_b(iOrb - 1) tmp_mat = tmp_mat * getSingleMatrixElement(step2, step1, db, gen, bVal) if (near_zero(tmp_mat)) return if (t_calc_full_) then if (.not. (t_new_real_space_hubbard .or. t_heisenberg_model & .or. t_tJ_model .or. t_mixed_hubbard)) then integral = integral + get_umat_el(i, iOrb, j, iOrb) * csf_i%Occ_real(iOrb) integral = integral + get_umat_el(i, iOrb, iOrb, j) * & getDoubleContribution(step2, step1, db, gen, bVal) end if end if end do step1 = csf_i%stepvector(en) step2 = csf_j%stepvector(en) bVal = csf_i%b_real(en) db = delta_b(en - 1) tmp_mat = tmp_mat * getSingleMatrixElement(step2, step1, db, gen, bVal) if (near_zero(tmp_mat)) return ! i think i could also exclude the treal case here.. try! if (t_calc_full_) then if (.not. (treal .or. t_new_real_space_hubbard .or. & t_heisenberg_model .or. t_tJ_model .or. t_mixed_hubbard)) then call calc_integral_contribution_single(csf_i, csf_j, i, j, st, en, integral) end if end if mat_ele = tmp_mat * integral if (present(rdm_mat)) rdm_mat = tmp_mat end associate end subroutine calc_single_excitation_ex pure subroutine calc_single_overlap_mixed_ex(csf_i, csf_j, excitInfo, mat_ele, & t_calc_full, rdm_ind, rdm_mat) ! routine to exactly calculate the matrix element between 2 CSFs ! connected by a single overlap excitation with mixed generators type(CSF_Info_t), intent(in) :: csf_i, csf_j type(ExcitationInformation_t), intent(in) :: excitInfo HElement_t(dp), intent(out) :: mat_ele logical, intent(in), optional :: t_calc_full integer(int_rdm), intent(out), allocatable, optional :: rdm_ind(:) real(dp), intent(out), allocatable, optional :: rdm_mat(:) character(*), parameter :: this_routine = "calc_single_overlap_mixed_ex" real(dp) :: bVal, temp_mat, guga_mat HElement_t(dp) :: umat integer :: i, db, gen2, step1, step2, delta_b(nSpatOrbs) logical :: t_calc_full_ ! in the case of rdm calculation, i know that this type of exitation ! only has one (or two, with switches 2-body integrals..??) ! rdm-contribution.. ASSERT(present(rdm_ind) .eqv. present(rdm_mat)) def_default(t_calc_full_, t_calc_full, .true.) ! set some defaults in case of early exit mat_ele = h_cast(0.0_dp) delta_b = csf_i%B_int - csf_j%B_int associate (ii => excitInfo%i, jj => excitInfo%j, kk => excitInfo%k, & ll => excitInfo%l, st => excitInfo%fullStart, & ss => excitInfo%secondStart, en => excitInfo%fullEnd, & gen => excitInfo%firstGen, fe => excitInfo%firstEnd, & typ => excitInfo%typ) if (present(rdm_ind) .and. present(rdm_mat)) then ! i am not sure yet if I will use symmetries in the RDM ! calculation (some are also left out in the SD based implo.. ! so for now sample both combinations allocate(rdm_ind(1), source=0_int_rdm) allocate(rdm_mat(1), source=0.0_dp) rdm_ind(1) = contract_2_rdm_ind(ii, jj, kk, ll) end if if (any(abs(delta_b) > 1)) return if (t_calc_full_) then if (typ == excit_type%single_overlap_L_to_R) then umat = (get_umat_el(fe, ss, st, en) + & get_umat_el(ss, fe, en, st)) / 2.0_dp else if (typ == excit_type%single_overlap_R_to_L) then umat = (get_umat_el(st, en, fe, ss) + & get_umat_el(en, st, ss, fe)) / 2.0_dp else call stop_all(this_routine, "shouldnt be here!") end if else umat = h_cast(1.0_dp) end if ! for the hamiltonian matrix element i can exit here if umat is 0 ! but for the rdm-contribution i need to calc. the GUGA element if (t_calc_full .and. near_zero(umat)) return guga_mat = 1.0_dp ! i have to do the start specifically, due to the access of the ! single matrix elements step1 = csf_i%stepvector(st) step2 = csf_j%stepvector(st) bVal = csf_i%b_real(st) db = delta_b(st) guga_mat = guga_mat * getSingleMatrixElement(step2, step1, db, gen, bVal) if (near_zero(guga_mat)) return do i = st + 1, ss - 1 step1 = csf_i%stepvector(i) step2 = csf_j%stepvector(i) bVal = csf_i%b_real(i) db = delta_b(i - 1) guga_mat = guga_mat * getSingleMatrixElement(step2, step1, db, gen, bVal) if (near_zero(guga_mat)) return end do step1 = csf_i%stepvector(ss) step2 = csf_j%stepvector(ss) bVal = csf_i%b_real(ss) db = delta_b(ss - 1) gen2 = -gen call getDoubleMatrixElement(step2, step1, db, gen, gen2, bVal, 1.0_dp, temp_mat) guga_mat = guga_mat * temp_mat if (near_zero(guga_mat)) return do i = ss + 1, en step1 = csf_i%stepvector(i) step2 = csf_j%stepvector(i) bVal = csf_i%b_real(i) db = delta_b(i - 1) guga_mat = guga_mat * getSingleMatrixElement(step2, step1, db, gen2, bVal) if (near_zero(guga_mat)) return end do end associate mat_ele = guga_mat * umat ! both coupling coeffs are the same if (present(rdm_mat)) rdm_mat = guga_mat end subroutine calc_single_overlap_mixed_ex pure subroutine calc_normal_double_ex(csf_i, csf_j, excitInfo, mat_ele, & t_hamil, rdm_ind, rdm_mat) ! combined routine to calculate the mixed generator excitations with ! 4 different spatial orbitals. here i have to consider if a ! spin change happened in the overlap. if no, i also have to calc. the ! non-overlap contribution! type(CSF_Info_t), intent(in) :: csf_i, csf_j type(ExcitationInformation_t), intent(in) :: excitInfo HElement_t(dp), intent(out) :: mat_ele logical, intent(in), optional :: t_hamil integer(int_rdm), intent(out), allocatable, optional :: rdm_ind(:) real(dp), intent(out), allocatable, optional :: rdm_mat(:) character(*), parameter :: this_routine = "calc_normal_double_ex" integer :: step1, step2, db, i, delta_b(nSpatOrbs) real(dp) :: temp_x0, temp_x1, temp_mat0, temp_mat1, bVal, guga_mat logical :: t_hamil_ def_default(t_hamil_, t_hamil, .true.) ASSERT(present(rdm_ind) .eqv. present(rdm_mat)) ! set defaults for early exits mat_ele = h_cast(0.0_dp) delta_b = csf_i%B_int - csf_j%B_int associate (ii => excitInfo%i, jj => excitInfo%j, kk => excitInfo%k, & ll => excitInfo%l, start1 => excitInfo%fullStart, & start2 => excitInfo%secondStart, ende1 => excitInfo%firstEnd, & ende2 => excitInfo%fullEnd, gen1 => excitInfo%gen1, & gen2 => excitInfo%gen2, firstgen => excitInfo%firstgen, & lastgen => excitInfo%lastgen, order => excitInfo%order, & order1 => excitInfo%order1, typ => excitInfo%typ) if (present(rdm_ind) .and. present(rdm_mat)) then allocate(rdm_ind(2), source=0_int_rdm) allocate(rdm_mat(2), source=0.0_dp) ! this does get tricky now with the rdm inds and mats.. ! the indices which end up here should always be intertwined.. ! as we always deal with an overlap range in the excitation ! generation ASSERT(max(ii, jj) > min(kk, ll)) ! so the first two entries correspond to the overlap version ! of the generators (in the case of mixed R and L) rdm_ind(1) = contract_2_rdm_ind(ii, jj, kk, ll) ! and the second to the non-overlap (again only in the case of ! mixed generator combinations!) rdm_ind(2) = contract_2_rdm_ind(ii, ll, kk, jj) end if ! i have to check if the deltaB value is in its correct bounds for ! the specific parts of the excitations if (any(abs(delta_b(start1:start2 - 1)) > 1) .or. & any(abs(delta_b(start2:ende1 - 1)) > 2) .or. & any(abs(delta_b(ende1:ende2)) > 1)) return ! depending on which type of excitation the non-overlap has a specific ! tbd generator! i should deal with that in the starting if statement ! according to my stochastic implementation it is not so hard luckily.. ! do first single part guga_mat = 1.0_dp ! have to do the start specifically as i need the outgoing deltaB ! value step1 = csf_i%stepvector(start1) step2 = csf_j%stepvector(start1) db = delta_b(start1) bVal = csf_i%b_real(start1) guga_mat = guga_mat * getSingleMatrixElement(step2, step1, db, firstgen, bVal) if (near_zero(guga_mat)) return do i = start1 + 1, start2 - 1 step1 = csf_i%stepvector(i) step2 = csf_j%stepvector(i) bVal = csf_i%b_real(i) db = delta_b(i - 1) guga_mat = guga_mat * getSingleMatrixElement(step2, step1, db, firstgen, bVal) if (near_zero(guga_mat)) return end do temp_x0 = guga_mat temp_x1 = guga_mat ! do overlap part do i = start2, ende1 step1 = csf_i%stepvector(i) step2 = csf_j%stepvector(i) bVal = csf_i%b_real(i) db = delta_b(i - 1) call getDoubleMatrixElement(step2, step1, db, gen1, gen2, bVal, 1.0_dp, & temp_mat0, temp_mat1) temp_x0 = temp_x0 * temp_mat0 temp_x1 = temp_x1 * temp_mat1 if (near_zero(temp_x0) .and. near_zero(temp_x1)) return end do ! now do second single overlap part do i = ende1 + 1, ende2 step1 = csf_i%stepvector(i) step2 = csf_j%stepvector(i) bVal = csf_i%b_real(i) db = delta_b(i - 1) temp_mat0 = getSingleMatrixElement(step2, step1, db, lastgen, bVal) temp_x0 = temp_x0 * temp_mat0 temp_x1 = temp_x1 * temp_mat0 if (near_zero(temp_x0) .and. near_zero(temp_x1)) return end do ! now the excitation-type and spin question come into play.. ! i actually could combine all "normal" double excitations in one ! routine with a if statement at the end here.. if (present(rdm_mat)) then select case (typ) case (excit_type%double_lowering, & excit_type%double_raising) ! in both the orbital picker and also excitation identifier ! the order quantities are setup to be 1.0.. ! i hope I did everything right there.. then this would ! mean here ASSERT(order.isclose.1.0_dp) ASSERT(order1.isclose.1.0_dp) ! and now I have to fill in the correct combinations of ! signs here.. ! to check that everything is correctly set to the default ! ordering I should assert that here #ifdef DEBUG_ if (typ == excit_type%double_raising) then ASSERT(ii < jj) ASSERT(kk < ll) ASSERT(ii > kk) ASSERT(jj > ll) end if #endif ! be sure with the rdm_sign function: ! rdm_mat(1) = temp_x0 + generator_sign(ii,jj,kk,ll) * temp_x1 ! rdm_mat(2) = temp_x0 + generator_sign(ii,ll,kk,jj) * temp_x1 rdm_mat(1) = temp_x0 + temp_x1 rdm_mat(2) = temp_x0 - temp_x1 case (excit_type%double_L_to_R_to_L, & excit_type%double_R_to_L_to_R, & excit_type%double_L_to_R, & excit_type%double_R_to_L) if (excitInfo%spin_change) then ! if we have a spin-change the non-overlap contribution ! must be 0! which is already intiated to 0 above rdm_mat(1) = temp_x1 else ! if there is not spin-change the non-overlap is also ! 0, and in this case is -2 the original x0 rdm_mat(1) = temp_x0 + temp_x1 rdm_mat(2) = -2.0_dp * temp_x0 end if end select end if select case (typ) case (excit_type%double_lowering) ! double lowering ! wait a minute.. i have to do that at the end apparently.. ! since i need to know the x0 and x1 matrix element contributions mat_ele = (temp_x0 * (get_umat_el(ende1, ende2, start1, start2) + & get_umat_el(ende2, ende1, start2, start1) + & get_umat_el(ende2, ende1, start1, start2) + & get_umat_el(ende1, ende2, start2, start1)) + & order * order1 * temp_x1 * ( & get_umat_el(ende1, ende2, start1, start2) + & get_umat_el(ende2, ende1, start2, start1) - & get_umat_el(ende2, ende1, start1, start2) - & get_umat_el(ende1, ende2, start2, start1))) / 2.0_dp case (excit_type%double_raising) ! double raising mat_ele = (temp_x0 * (get_umat_el(start1, start2, ende1, ende2) + & get_umat_el(start2, start1, ende2, ende1) + & get_umat_el(start1, start2, ende2, ende1) + & get_umat_el(start2, start1, ende1, ende2)) + & order * order1 * temp_x1 * ( & get_umat_el(start1, start2, ende1, ende2) + & get_umat_el(start2, start1, ende2, ende1) - & get_umat_el(start1, start2, ende2, ende1) - & get_umat_el(start2, start1, ende1, ende2))) / 2.0_dp case (excit_type%double_L_to_R_to_L) ! L -> R -> L if (excitInfo%spin_change) then ! if a spin-change happenend -> no non-overlap! mat_ele = temp_x1 * (get_umat_el(ende2, start2, start1, ende1) + & get_umat_el(start2, ende2, ende1, start1)) / 2.0_dp else mat_ele = (-temp_x0 * (get_umat_el(start2, ende2, start1, ende1) + & get_umat_el(ende2, start2, ende1, start1)) * 2.0_dp + & (temp_x0 + temp_x1) * (get_umat_el(ende2, start2, start1, ende1) + & get_umat_el(start2, ende2, ende1, start1))) / 2.0_dp end if case (excit_type%double_R_to_L_to_R) ! R -> L -> R if (excitInfo%spin_change) then mat_ele = temp_x1 * (get_umat_el(start1, ende1, ende2, start2) + & get_umat_el(ende1, start1, start2, ende2)) / 2.0_dp else mat_ele = (-temp_x0 * (get_umat_el(start1, ende1, start2, ende2) + & get_umat_el(ende1, start1, ende2, start2)) * 2.0_dp + & (temp_x0 + temp_x1) * (get_umat_el(start1, ende1, ende2, start2) + & get_umat_el(ende1, start1, start2, ende2))) / 2.0_dp end if case (excit_type%double_L_to_R) ! L -> R if (excitInfo%spin_change) then mat_ele = temp_x1 * (get_umat_el(ende1, start2, start1, ende2) + & get_umat_el(start2, ende1, ende2, start1)) / 2.0_dp else mat_ele = (-temp_x0 * (get_umat_el(start2, ende1, start1, ende2) + & get_umat_el(ende1, start2, ende2, start1)) * 2.0_dp + & (temp_x0 + temp_x1) * (get_umat_el(ende1, start2, start1, ende2) + & get_umat_el(start2, ende1, ende2, start1))) / 2.0_dp end if case (excit_type%double_R_to_L) ! R -> L if (excitInfo%spin_change) then mat_ele = temp_x1 * (get_umat_el(start1, ende2, ende1, start2) + & get_umat_el(ende2, start1, start2, ende1)) / 2.0_dp else mat_ele = (-temp_x0 * (get_umat_el(start1, ende2, start2, ende1) + & get_umat_el(ende2, start1, ende1, start2)) * 2.0_dp + & (temp_x0 + temp_x1) * (get_umat_el(start1, ende2, ende1, start2) + & get_umat_el(ende2, start1, start2, ende1))) / 2.0_dp end if ! combine the "normal" double RR/LL also in here, since the rest ! of the routine is totally the same! end select end associate end subroutine calc_normal_double_ex pure subroutine calc_fullstop_alike_ex(csf_i, csf_j, excitInfo, mat_ele, & t_hamil, rdm_ind, rdm_mat) type(CSF_Info_t), intent(in) :: csf_i, csf_j type(ExcitationInformation_t), intent(in) :: excitInfo HElement_t(dp), intent(out) :: mat_ele logical, intent(in), optional :: t_hamil integer(int_rdm), intent(out), allocatable, optional :: rdm_ind(:) real(dp), intent(out), allocatable, optional :: rdm_mat(:) character(*), parameter :: this_routine = "calc_fullstop_alike_ex" real(dp) :: bVal, temp_mat, nOpen, guga_mat HElement_t(dp) :: umat integer :: i, step1, step2, db, delta_b(nSpatOrbs) logical :: t_hamil_ def_default(t_hamil_, t_hamil, .true.) ASSERT(present(rdm_ind) .eqv. present(rdm_mat)) ! set some defaults in case of early exit mat_ele = h_cast(0.0_dp) delta_b = csf_i%B_int - csf_j%B_int associate (ii => excitInfo%i, jj => excitInfo%j, kk => excitInfo%k, & ll => excitInfo%l, typ => excitInfo%typ, st => excitInfo%fullStart, & se => excitInfo%secondStart, gen => excitInfo%gen1, & en => excitInfo%fullEnd) if (present(rdm_ind) .and. present(rdm_mat)) then allocate(rdm_ind(1), source=0_int_rdm) allocate(rdm_mat(1), source=0.0_dp) rdm_ind(1) = contract_2_rdm_ind(ii, jj, kk, ll) end if ! can i exclude every deltaB > 1, since only db = 0 allowed in ! double overlap region? i think so.. if (any(abs(delta_b) > 1)) return if (t_hamil_) then if (typ == excit_type%fullstop_lowering) then ! LL umat = (get_umat_el(en, en, st, se) + & get_umat_el(en, en, se, st)) / 2.0_dp else if (typ == excit_type%fullstop_raising) then ! RR umat = (get_umat_el(st, se, en, en) + & get_umat_el(se, st, en, en)) / 2.0_dp end if else umat = h_cast(1.0_dp) end if if (t_hamil_ .and. near_zero(umat)) return guga_mat = 1.0_dp ! have to deal with start specifically step1 = csf_i%stepvector(st) step2 = csf_j%stepvector(st) bVal = csf_i%b_real(st) db = delta_b(st) guga_mat = guga_mat * getSingleMatrixElement(step2, step1, db, gen, bVal) if (near_zero(guga_mat)) return do i = st + 1, se - 1 step1 = csf_i%stepvector(i) step2 = csf_j%stepvector(i) db = delta_b(i - 1) bVal = csf_i%b_real(i) guga_mat = guga_mat * getSingleMatrixElement(step2, step1, db, gen, bval) if (near_zero(guga_mat)) return end do ! do semi-start: step1 = csf_i%stepvector(se) step2 = csf_j%stepvector(se) db = delta_b(se - 1) bVal = csf_i%b_real(se) call getDoubleMatrixElement(step2, step1, db, gen, gen, bVal, 1.0_dp, temp_mat) guga_mat = guga_mat * temp_mat if (near_zero(guga_mat)) return nOpen = (-1.0_dp)**real(count_open_orbs_ij(csf_i, se + 1, en - 1), dp) ! is this the same for both type of gens? mat_ele = guga_mat * nOpen * Root2 * umat ! since the x1 element is 0 there is no sign influence from the ! order of generators! if (present(rdm_mat)) rdm_mat = guga_mat * nOpen * Root2 end associate end subroutine calc_fullstop_alike_ex pure subroutine calc_fullstart_alike_ex(csf_i, csf_j, excitInfo, mat_ele, & t_hamil, rdm_ind, rdm_mat) type(CSF_Info_t), intent(in) :: csf_i, csf_j type(ExcitationInformation_t), intent(in) :: excitInfo HElement_t(dp), intent(out) :: mat_ele logical, intent(in), optional :: t_hamil integer(int_rdm), intent(out), allocatable, optional :: rdm_ind(:) real(dp), intent(out), allocatable, optional :: rdm_mat(:) character(*), parameter :: this_routine = "calc_fullstart_alike_ex" integer :: i, step1, step2, db, delta_b(nSpatOrbs) real(dp) :: bVal, nOpen, temp_mat, guga_mat HElement_t(dp) :: umat logical :: t_hamil_ def_default(t_hamil_, t_hamil, .true.) ASSERT(present(rdm_ind) .eqv. present(rdm_mat)) ! set defaults for early exits mat_ele = h_cast(0.0_dp) delta_b = csf_i%B_int - csf_j%B_int associate (ii => excitInfo%i, jj => excitInfo%j, kk => excitInfo%k, & ll => excitInfo%l, start => excitInfo%fullstart, & ende => excitInfo%fullEnd, semi => excitInfo%firstEnd, & gen => excitInfo%firstGen, typ => excitInfo%typ) if (present(rdm_ind) .and. present(rdm_mat)) then allocate(rdm_ind(1), source=0_int_rdm) allocate(rdm_mat(1), source=0.0_dp) rdm_ind(1) = contract_2_rdm_ind(ii, jj, kk, ll) end if ! i think i can exclude every deltaB > 1 sinve only dB = 0 branch ! allowed for the alike.. if (any(abs(delta_b) > 1)) return if (t_hamil_) then if (typ == excit_type%fullstart_lowering) then ! LL umat = (get_umat_el(ende, semi, start, start) + & get_umat_el(semi, ende, start, start)) / 2.0_dp else if (typ == excit_type%fullstart_raising) then ! RR umat = (get_umat_el(start, start, semi, ende) + & get_umat_el(start, start, ende, semi)) / 2.0_dp end if else umat = h_cast(1.0_dp) end if if (t_hamil_ .and. near_zero(umat)) return nOpen = real(count_open_orbs_ij(csf_i, start, semi - 1), dp) ! do semi-stop step1 = csf_i%stepvector(semi) step2 = csf_j%stepvector(semi) db = delta_b(semi - 1) bVal = csf_i%b_real(semi) call getDoubleMatrixElement(step2, step1, db, gen, gen, bVal, 1.0_dp, temp_mat) if (near_zero(temp_mat)) return guga_mat = Root2 * temp_mat * (-1.0_dp)**nOpen ! do single range do i = semi + 1, ende step1 = csf_i%stepvector(i) step2 = csf_j%stepvector(i) db = delta_b(i - 1) bVal = csf_i%b_real(i) guga_mat = guga_mat * getSingleMatrixElement(step2, step1, db, gen, bVal) if (near_zero(guga_mat)) return end do mat_ele = guga_mat * umat ! also no influence on coupling coefficient sign from generator order if (present(rdm_mat)) rdm_mat = guga_mat end associate end subroutine calc_fullstart_alike_ex pure subroutine calc_fullstart_fullstop_alike_ex(csf_i, excitInfo, & mat_ele, t_hamil, rdm_ind, rdm_mat) type(CSF_Info_t), intent(in) :: csf_i type(ExcitationInformation_t), intent(in) :: excitInfo HElement_t(dp), intent(out) :: mat_ele logical, intent(in), optional :: t_hamil integer(int_rdm), intent(out), allocatable, optional :: rdm_ind(:) real(dp), intent(out), allocatable, optional :: rdm_mat(:) character(*), parameter :: this_routine = "calc_fullstart_fullstop_alike_ex" real(dp) :: nOpen, guga_mat HElement_t(dp) :: umat logical :: t_hamil_ def_default(t_hamil_, t_hamil, .true.) ASSERT(present(rdm_ind) .eqv. present(rdm_mat)) ! set defaults for early exit mat_ele = h_cast(0.0_dp) associate (ii => excitInfo%i, jj => excitInfo%j, kk => excitInfo%k, & ll => excitInfo%l, start => excitInfo%fullStart, & ende => excitInfo%fullEnd) if (present(rdm_ind) .and. present(rdm_mat)) then allocate(rdm_ind(1), source=0_int_rdm) allocate(rdm_mat(1), source=0.0_dp) ! only one element here, since indices are the same rdm_ind(1) = contract_2_rdm_ind(ii, jj, kk, ll) end if if (t_hamil_) then umat = get_umat_el(ii, ii, jj, jj) / 2.0_dp else umat = h_cast(1.0_dp) end if if (t_hamil_ .and. near_zero(umat)) return nOpen = real(count_open_orbs_ij(csf_i, start, ende), dp) guga_mat = 2.0_dp * (-1.0_dp)**nOpen mat_ele = guga_mat * umat if (present(rdm_mat)) rdm_mat = guga_mat end associate end subroutine calc_fullstart_fullstop_alike_ex pure subroutine calc_fullstop_mixed_ex(ilutI, csf_i, ilutJ, csf_j, excitInfo, mat_ele, & t_hamil, rdm_ind, rdm_mat) ! from the excitInfo i know the first switch position. ! this makes things a bit easier for the exact calculation integer(n_int), intent(in) :: ilutI(0:niftot), ilutJ(0:niftot) type(CSF_Info_t), intent(in) :: csf_i, csf_j type(ExcitationInformation_t), intent(inout) :: excitInfo HElement_t(dp), intent(out) :: mat_ele logical, intent(in), optional :: t_hamil integer(int_rdm), intent(out), allocatable, optional :: rdm_ind(:) real(dp), intent(out), allocatable, optional :: rdm_mat(:) integer :: i, step1, step2, db real(dp) :: bVal, temp_mat0, temp_mat1, temp_x0, temp_x1 HElement_t(dp) :: integral integer(n_int) :: tmp_I(0:nifguga), tmp_J(0:nifguga) integer :: st, se, en, delta_b(nSpatOrbs) real(dp) :: guga_mat logical :: t_hamil_ def_default(t_hamil_, t_hamil, .true.) delta_b = csf_i%B_int - csf_j%B_int ! i can not associate to all stuff of excitInfo, since it will ! get changed later on.. st = excitInfo%fullStart se = excitInfo%secondStart en = excitInfo%fullEnd associate (ii => excitInfo%i, jj => excitInfo%j, kk => excitInfo%k, & ll => excitInfo%l, firstGen => excitInfo%firstgen, & typ => excitInfo%typ) ! set defaults in case of early exit mat_ele = h_cast(0.0_dp) if (any(abs(delta_b(st:se - 1)) > 1) .or. & any(abs(delta_b(se:en)) > 2)) return ! first do single overlap region guga_mat = 1.0_dp step1 = csf_i%stepvector(st) step2 = csf_j%stepvector(st) bVal = csf_i%b_real(st) db = delta_b(st) guga_mat = guga_mat * getSingleMatrixElement(step2, step1, db, firstgen, bval) if (near_zero(guga_mat)) return do i = st + 1, se - 1 step1 = csf_i%stepvector(i) step2 = csf_j%stepvector(i) db = delta_b(i - 1) bVal = csf_i%b_real(i) guga_mat = guga_mat * getSingleMatrixElement(step2, step1, db, firstgen, bVal) if (near_zero(guga_mat)) return end do ! i also do not have to consider if there is a d=3 at the end since ! i determine the last spin-coupling change and thus know it is ! definetly a singly occupied orbital at the end ! and actually the x0 matrix element has to be 0, otherwise it is ! not the excitation i thought it was.. do this as a check to ! abort if anything else happens temp_x0 = guga_mat temp_x1 = guga_mat do i = se, en - 1 step1 = csf_i%stepvector(i) step2 = csf_j%stepvector(i) db = delta_b(i - 1) bVal = csf_i%b_real(i) call getDoubleMatrixElement(step2, step1, db, gen_type%R, gen_type%L, bVal, & 1.0_dp, temp_mat0, temp_mat1) temp_x0 = temp_x0 * temp_mat0 temp_x1 = temp_x1 * temp_mat1 if (near_zero(temp_x0) .and. near_zero(temp_x1)) return end do ! to the fullstop step1 = csf_i%stepvector(en) step2 = csf_j%stepvector(en) db = delta_b(en - 1) bVal = csf_i%b_real(en) call getMixedFullStop(step2, step1, db, bVal, temp_mat0, temp_mat1) temp_x0 = temp_x0 * temp_mat0 temp_x1 = temp_x1 * temp_mat1 ! so if x0 > 0 abort! ! and here misuse the stochastic routine to calculate the influence ! of all the other singly-occupied orbitals.. ! i probably should write a function which does that only for the ! integral and stores the specific indices and matrix elements for ! the rdm calculation, but to that later! todo ! but to use this function i have to transform the 2 iluts to ! GUGA iluts and store the matrix element in them.. call convert_ilut_toGUGA(ilutI, tmp_I) call convert_ilut_toGUGA(ilutJ, tmp_J) ! is the matrix element transformed within these functions? ! no apparently not and not event touched.. so no need to encode the ! matrix element block real(dp) :: discard discard = 1.0_dp if (t_hamil_ .or. (tFillingStochRDMOnFly .and. present(rdm_mat))) then if (typ == excit_type%fullstop_L_to_R) then ! L -> R ! what do i have to put in as the branch pgen?? does it have ! an influence on the integral and matrix element calculation? ! call calc_mixed_end_contr_sym(tmp_I, csf_i, tmp_J, excitInfo, discard, & ! also_discard, integral, rdm_ind, rdm_mat) call calc_mixed_end_contr_integral(tmp_I, csf_i, tmp_J, & excitInfo, integral, rdm_ind, rdm_mat) ! need to multiply by x1 if (present(rdm_mat)) rdm_mat = rdm_mat * temp_x1 mat_ele = temp_x1 * ((get_umat_el(en, se, st, en) + & get_umat_el(se, en, en, st)) / 2.0_dp + integral) else if (typ == excit_type%fullstop_R_to_L) then ! R -> L ! call calc_mixed_end_contr_sym(tmp_I, csf_i, tmp_J, excitInfo, discard, & ! also_discard, integral, rdm_ind, rdm_mat) call calc_mixed_end_contr_integral(tmp_I, csf_i, tmp_J, & excitInfo, integral, rdm_ind, rdm_mat) if (present(rdm_mat)) rdm_mat = rdm_mat * temp_x1 mat_ele = temp_x1 * ((get_umat_el(en, st, se, en) + & get_umat_el(st, en, en, se)) / 2.0_dp + integral) end if else mat_ele = h_cast(temp_x1) end if end block end associate end subroutine calc_fullstop_mixed_ex pure subroutine calc_fullstart_mixed_ex(ilutI, csf_i, ilutJ, csf_j, excitInfo, mat_ele, & t_hamil, rdm_ind, rdm_mat) integer(n_int), intent(in) :: ilutI(0:niftot), ilutJ(0:niftot) type(CSF_Info_t), intent(in) :: csf_i, csf_j type(ExcitationInformation_t), intent(inout) :: excitInfo HElement_t(dp), intent(out) :: mat_ele logical, intent(in), optional :: t_hamil integer(int_rdm), intent(out), allocatable, optional :: rdm_ind(:) real(dp), intent(out), allocatable, optional :: rdm_mat(:) integer :: step1, step2, db, i real(dp) :: bVal, temp_mat0, temp_mat1, temp_x0, temp_x1 HElement_t(dp) :: integral integer(n_int) :: tmp_I(0:nifguga), tmp_J(0:nifguga) logical :: t_hamil_ integer :: st, en, se, delta_b(nSpatOrbs) real(dp) :: guga_mat def_default(t_hamil_, t_hamil, .true.) ! set defaults for early exit mat_ele = h_cast(0.0_dp) delta_b = csf_i%B_int - csf_j%B_int ! i can not associate to all stuff of excitInfo, since it will ! get changed later on.. st = excitInfo%fullStart en = excitInfo%fullEnd se = excitInfo%firstEnd associate (ii => excitInfo%i, jj => excitInfo%j, kk => excitInfo%k, & ll => excitInfo%l, gen => excitInfo%lastGen, typ => excitInfo%typ) if (any(abs(delta_b(st:se - 1)) > 2) .or. & any(abs(delta_b(se:en)) > 1)) return ! do the full-start, and i know here that it is singly occupied step1 = csf_i%stepvector(st) step2 = csf_j%stepvector(st) ! to indicate the mixed fullstart matrix elements in the routine! db = -1 bVal = csf_i%b_real(st) call getDoubleMatrixElement(step2, step1, -1, gen_type%L, gen_type%R, bVal, 1.0_dp, & temp_x0, temp_x1) if (near_zero(temp_x0) .and. near_zero(temp_x1)) return ! then do the double overlap range do i = st + 1, se step1 = csf_i%stepvector(i) step2 = csf_j%stepvector(i) db = delta_b(i - 1) bVal = csf_i%b_real(i) call getDoubleMatrixElement(step2, step1, db, gen_type%L, gen_type%R, bVal, 1.0_dp, & temp_mat0, temp_mat1) temp_x0 = temp_x0 * temp_mat0 temp_x1 = temp_x1 * temp_mat1 if (near_zero(temp_x1)) return end do ! i think here i should also check if the x0 matrix element is non-zero.. if (.not. near_zero(temp_x0)) return guga_mat = temp_x1 ! do single range do i = se + 1, en step1 = csf_i%stepvector(i) step2 = csf_j%stepvector(i) db = delta_b(i - 1) bVal = csf_i%b_real(i) guga_mat = guga_mat * getSingleMatrixElement(step2, step1, db, gen, bVal) if (near_zero(guga_mat)) return end do ! then also reuse the stochastic routines to get the integral contribs call convert_ilut_toGUGA(ilutI, tmp_I) call convert_ilut_toGUGA(ilutJ, tmp_J) block real(dp) :: discard discard = 1.0_dp if (t_hamil .or. (tFillingStochRDMOnFly .and. present(rdm_mat))) then ! call calc_mixed_start_contr_sym(tmp_I, csf_i, tmp_J, excitInfo, discard, & ! also_discard, integral, rdm_ind, rdm_mat) call calc_mixed_start_contr_integral(tmp_I, csf_i, tmp_J, excitInfo, & integral, rdm_ind, rdm_mat) if (present(rdm_mat)) rdm_mat = rdm_mat * guga_mat if (typ == excit_type%fullstart_L_to_R) then mat_ele = guga_mat * ((get_umat_el(st, se, en, st) + & get_umat_el(se, st, st, en)) / 2.0_dp + integral) else if (typ == excit_type%fullstart_R_to_L) then mat_ele = guga_mat * ((get_umat_el(st, en, se, st) + & get_umat_el(en, st, st, se)) / 2.0_dp + integral) end if end if end block end associate end subroutine calc_fullstart_mixed_ex pure subroutine calc_fullstart_fullstop_mixed_ex(ilutI, csf_i, ilutJ, csf_j, excitInfo, & mat_ele, t_hamil, rdm_ind, rdm_mat) integer(n_int), intent(in) :: ilutI(0:niftot), ilutJ(0:niftot) type(CSF_Info_t), intent(in) :: csf_i, csf_j type(ExcitationInformation_t), intent(in) :: excitInfo HElement_t(dp), intent(out) :: mat_ele logical, intent(in), optional :: t_hamil integer(int_rdm), intent(out), allocatable, optional :: rdm_ind(:) real(dp), intent(out), allocatable, optional :: rdm_mat(:) integer(n_int) :: tmp_I(0:nifguga), tmp_J(0:nifguga) logical :: t_hamil_ integer :: delta_b(nSpatOrbs) def_default(t_hamil_, t_hamil, .true.) ! set default for early exits mat_ele = h_cast(0.0_dp) delta_b = csf_i%B_int - csf_j%B_int associate (ii => excitInfo%i, jj => excitInfo%j, kk => excitInfo%k, & ll => excitInfo%l, start => excitInfo%fullstart, & ende => excitInfo%fullEnd) if (any(abs(delta_b) > 2)) return call convert_ilut_toGUGA(ilutI, tmp_I) call convert_ilut_toGUGA(ilutJ, tmp_J) if (t_hamil_ .or. (tFillingStochRDMOnFly .and. present(rdm_mat))) then if (present(rdm_mat)) then call calc_mixed_contr_integral(tmp_I, csf_i, tmp_J, start, ende, & mat_ele, rdm_ind, rdm_mat) else call calc_mixed_contr_integral(tmp_I, csf_i, tmp_J, start, ende, & mat_ele) end if end if end associate end subroutine calc_fullstart_fullstop_mixed_ex pure subroutine calc_integral_contribution_single(csf_i, csf_j, i, j, st, en, integral) ! calculates the double-excitaiton contribution to a single excitation type(CSF_Info_t), intent(in) :: csf_i, csf_j integer, intent(in) :: i, j, st, en HElement_t(dp), intent(inout) :: integral real(dp) :: botCont, topCont, tempWeight, prod integer :: iO, jO, step ! calculate the bottom contribution depending on the excited stepvalue select case (csf_i%stepvector(st)) case (0) ! this implicates a raising st: if (csf_j%stepvector(st) == 1) then call getDoubleMatrixElement(1, 0, 0, gen_type%L, gen_type%R, csf_i%B_real(st), & 1.0_dp, x1_element=botCont) else call getDoubleMatrixElement(2, 0, 0, gen_type%L, gen_type%R, csf_i%B_real(st), & 1.0_dp, x1_element=botCont) end if case (3) ! implies lowering st if (csf_j%stepvector(st) == 1) then ! need tA(0,2) botCont = funA_0_2overR2(csf_i%B_real(st)) else ! need -tA(2,0) botCont = minFunA_2_0_overR2(csf_i%B_real(st)) end if case (1) botCont = funA_m1_1_overR2(csf_i%B_real(st)) ! check which generator if (csf_j%stepvector(st) == 0) botCont = -botCont case (2) botCont = funA_3_1_overR2(csf_i%B_real(st)) if (csf_j%stepvector(st) == 3) botCont = -botCont end select ! do top contribution also already select case (csf_i%stepvector(en)) case (0) if (csf_j%stepvector(en) == 1) then topCont = funA_2_0_overR2(csf_i%B_real(en)) else topCont = minFunA_0_2_overR2(csf_i%B_real(en)) end if case (3) if (csf_j%stepvector(en) == 1) then topCont = minFunA_2_0_overR2(csf_i%B_real(en)) else topCont = funA_0_2overR2(csf_i%B_real(en)) end if case (1) topCont = funA_2_0_overR2(csf_i%B_real(en)) if (csf_j%stepvector(en) == 3) topCont = -topCont case (2) topCont = funA_0_2overR2(csf_i%B_real(en)) if (csf_j%stepvector(en) == 0) topCont = -topCont end select ! depending on i and j calulate the corresponding single and double ! integral weights and check if they are non-zero... ! gets quite involved... :( need to loop over all orbitals ! have to reset prod inside the loop each time! do iO = 1, st - 1 ! no contribution if not occupied. if (csf_i%stepvector(iO) == 0) cycle ! else it gets a contrbution weighted with orbital occupation ! first easy part: integral = integral + get_umat_el(i, iO, j, iO) * csf_i%Occ_real(iO) ! also easy is the non-product involving part... integral = integral - get_umat_el(i, iO, iO, j) * & csf_i%Occ_real(iO) / 2.0_dp ! the product part is annoying actually... but doesnt help... todo ! have to do a second loop for the product ! for the first loop iteration i have to access the mixed fullstart ! elements, with a deltaB = -1 value!! ! think about how to implement that ! ! do i have to do anything for a d = 3 ? since x1-element is 0 ! in this case anyway.. there should not be an influence. ! also if its a d = 2 with b = 0 the matrix element is also 0 if (csf_i%stepvector(iO) == 3 .or. csf_i%B_int(iO) == 0) cycle step = csf_i%stepvector(iO) call getDoubleMatrixElement(step, step, -1, gen_type%L, gen_type%R, csf_i%B_real(iO), & 1.0_dp, x1_element=prod) ! and then do the remaining: do jO = iO + 1, st - 1 ! need the stepvalue entries to correctly access the mixed ! generator matrix elements step = csf_i%stepvector(jO) call getDoubleMatrixElement(step, step, 0, gen_type%L, gen_type%R, & csf_i%B_real(jO), 1.0_dp, x1_element=tempWeight) prod = prod * tempWeight end do prod = prod * botCont integral = integral + get_umat_el(i, iO, iO, j) * prod end do ! also have to calc the top and bottom contribution to the product terms ! BUT they also depend on the excitation -> so i should only calculate ! these terms after i started the excitation! todo ! at the start of excittaion also certain values. ! need for second sum term the occupation of the excited state... -> ! need generator type considerations.. todo ! at i the occupation of the excited state is necessary -> ! which. independently means ! did some stupid double counting down there... ! still something wrong down there... ! i should be able to formulate that in terms of st and en.. integral = integral + get_umat_el(i, i, j, i) * csf_i%Occ_real(i) integral = integral + get_umat_el(i, j, j, j) * (csf_i%Occ_real(j) - 1.0_dp) ! have to reset prod here!!! ! also do the same loop on the orbitals above the fullEnd. to get ! the double contribution do iO = en + 1, nSpatOrbs ! do stuff if (csf_i%stepvector(iO) == 0) cycle integral = integral + get_umat_el(i, iO, j, iO) * csf_i%Occ_real(iO) integral = integral - get_umat_el(i, iO, iO, j) * csf_i%Occ_real(iO) / 2.0_dp ! not necessary to do it for d = 3 or b = 1, d=1 end value! since ! top matrix element 0 in this case if (csf_i%stepvector(iO) == 3 .or. (csf_i%B_int(iO) == 1 & .and. csf_i%stepvector(iO) == 1)) cycle ! have to reset prod every loop prod = 1.0_dp do jO = en + 1, iO - 1 ! do stuff step = csf_i%stepvector(jO) call getDoubleMatrixElement(step, step, 0, gen_type%L, gen_type%R, csf_i%B_real(jO), & 1.0_dp, x1_element=tempWeight) prod = prod * tempWeight end do ! have to seperately access the top most mixed full-stop step = csf_i%stepvector(iO) call getMixedFullStop(step, step, 0, csf_i%B_real(iO), & x1_element=tempWeight) prod = prod * tempWeight prod = prod * topCont integral = integral + get_umat_el(i, iO, iO, j) * prod end do end subroutine calc_integral_contribution_single pure subroutine calc_mixed_start_contr_integral(ilut, csf_i, t, excitInfo, & integral, rdm_ind, rdm_mat) integer(n_int), intent(in) :: ilut(0:nifguga), t(0:nifguga) type(CSF_Info_t), intent(in) :: csf_i type(ExcitationInformation_t), intent(in), value :: excitInfo HElement_t(dp), intent(out) :: integral integer(int_rdm), intent(out), allocatable, optional :: rdm_ind(:) real(dp), intent(out), allocatable, optional :: rdm_mat(:) character(*), parameter :: this_routine = "calc_mixed_start_contr_integral" integer :: st, se, en, elecInd, holeInd, sw, step, i, max_num_rdm integer :: rdm_count real(dp) :: bot_cont logical :: below_flag, rdm_flag real(dp) :: mat_ele, start_mat, stay_mat integer(int_rdm), allocatable :: tmp_rdm_ind(:) real(dp), allocatable :: tmp_rdm_mat(:) if (present(rdm_ind) .or. present(rdm_mat)) then ASSERT(present(rdm_ind) .and. present(rdm_mat)) rdm_flag = .true. else rdm_flag = .false. end if ! whats different here?? what do i have to consider? and how to optimize? ! to make it most similar to the full-start into full-stop calc. ! i could loop from the first switch downwards and stop at ! a d = 1, b = 1 stepvalue and definetly unify pgen and integral ! calculation! ! to similary reuse the already calculated quantities loop from ! switch to start to 1 st = excitInfo%fullStart se = excitInfo%firstEnd en = excitInfo%fullEnd ! depending on the type of excitaiton, calculation of orbital pgens ! change if (excitInfo%typ == excit_type%fullStart_L_to_R) then elecInd = en holeInd = se else if (excitInfo%typ == excit_type%fullstart_R_to_L) then elecInd = se holeInd = en else call stop_all(this_routine, "should not be here!") end if sw = findFirstSwitch(ilut, t, st, se) if (rdm_flag) then max_num_rdm = sw allocate(tmp_rdm_ind(max_num_rdm), source=0_int_rdm) allocate(tmp_rdm_mat(max_num_rdm), source=0.0_dp) rdm_count = 0 end if ! what can i precalculate beforehand? step = csf_i%stepvector(st) integral = h_cast(0.0_dp) if (step == 1) then if (isOne(t, st)) then bot_cont = Root2 * sqrt((csf_i%B_real(st) - 1.0_dp) / & (csf_i%B_real(st) + 1.0_dp)) else bot_cont = -sqrt(2.0_dp / ((csf_i%B_real(st) - 1.0_dp) * & (csf_i%B_real(st) + 1.0_dp))) end if else if (isOne(t, st)) then bot_cont = -sqrt(2.0_dp / ((csf_i%B_real(st) + 1.0_dp) * & (csf_i%B_real(st) + 3.0_dp))) else bot_cont = -Root2 * sqrt((csf_i%B_real(st) + 3.0_dp) / & (csf_i%B_real(st) + 1.0_dp)) end if end if ! loop from start backwards so i can abort at a d=1 & b=1 stepvalue ! also consider if bot_cont < EPS to avoid unnecarry calculations if (.not. near_zero(bot_cont)) then mat_ele = 1.0_dp below_flag = .false. do i = st - 1, 1, -1 if (csf_i%Occ_int(i) /= 1) cycle ! then check if thats the last stepvalue to consider if (csf_i%stepvector(i) == 1 .and. csf_i%B_int(i) == 1) then below_flag = .true. end if ! then deal with the matrix element and branching probabilities step = csf_i%stepvector(i) ! get both start and staying matrix elements -> and update ! matrix element contributions on the fly to avoid second loop! call getDoubleMatrixElement(step, step, -1, gen_type%R, gen_type%L, & csf_i%B_real(i), 1.0_dp, x1_element=start_mat) call getDoubleMatrixElement(step, step, 0, gen_type%R, gen_type%L, & csf_i%B_real(i), 1.0_dp, x1_element=stay_mat) ! another check.. although this should not happen ! except the other d = 1 & b = 1 condition is already met ! above, to not continue: if (near_zero(stay_mat)) below_flag = .true. ! i think i could avoid the second loop over j ! if i express everything in terms of already calculated ! quantities! ! "normally" matrix element shouldnt be 0 anymore... still check if (.not. near_zero(start_mat)) then integral = integral + start_mat * mat_ele * & (get_umat_el(i, holeInd, elecInd, i) & + get_umat_el(holeInd, i, i, elecInd)) / 2.0_dp if (rdm_flag) then rdm_count = rdm_count + 1 tmp_rdm_ind(rdm_count) = contract_2_rdm_ind(i, elecInd, holeInd, i) tmp_rdm_mat(rdm_count) = start_mat * mat_ele * bot_cont end if end if if (below_flag) exit ! also update matrix element on the fly mat_ele = stay_mat * mat_ele end do ! and update matrix element finally with bottom contribution integral = integral * bot_cont end if ! start to switch loop: here matrix elements are not 0! ! and its only db = 0 branch and no stepvalue change! ! if the start is the switch nothing happens step = csf_i%stepvector(st) ! calculate the necarry values needed to formulate everything in terms ! of the already calculated quantities: call getDoubleMatrixElement(step, step, -1, gen_type%L, gen_type%R, & csf_i%B_real(st), 1.0_dp, x1_element=mat_ele) ! and calc. x1^-1 ! keep tempWweight as the running matrix element which gets updated ! every iteration ! for rdms (in this current setup) I need to make a dummy ! output if sw == st) if (rdm_flag .and. sw == st) then rdm_count = rdm_count + 1 tmp_rdm_ind(rdm_count) = contract_2_rdm_ind(sw, elecInd, holeInd, sw) tmp_rdm_mat(rdm_count) = 1.0_dp end if if (.not. near_zero(abs(mat_ele))) then mat_ele = 1.0_dp / mat_ele do i = st + 1, sw - 1 ! the good thing here is, i do not need to loop a second time, ! since i can recalc. the matrix elements and pgens on-the fly ! here the matrix elements should not be 0 or otherwise the ! excitation wouldnt have happended anyways if (csf_i%Occ_int(i) /= 1) cycle step = csf_i%stepvector(i) ! update inverse product call getDoubleMatrixElement(step, step, 0, gen_type%L, gen_type%R, & csf_i%B_real(i), 1.0_dp, x1_element=stay_mat) ASSERT(.not. near_zero(stay_mat)) mat_ele = mat_ele / stay_mat ! and also get starting contribution call getDoubleMatrixElement(step, step, -1, gen_type%L, gen_type%R, & csf_i%B_real(i), 1.0_dp, x1_element=start_mat) ! because the rest of the matrix element is still the same in ! both cases... if (.not. near_zero(start_mat)) then integral = integral + mat_ele * start_mat * & (get_umat_el(holeInd, i, i, elecInd) + & get_umat_el(i, holeInd, elecInd, i)) / 2.0_dp if (rdm_flag) then rdm_count = rdm_count + 1 tmp_rdm_ind(rdm_count) = contract_2_rdm_ind(i, elecInd, holeInd, i) tmp_rdm_mat(rdm_count) = start_mat * mat_ele end if end if end do ! handle switch seperately (but only if switch > start) if (sw > st) then step = csf_i%stepvector(sw) ! on the switch the original probability is: if (step == 1) then call getDoubleMatrixElement(2, 1, 0, gen_type%L, gen_type%R, & csf_i%B_real(sw), 1.0_dp, x1_element=stay_mat) call getDoubleMatrixElement(2, 1, -1, gen_type%L, gen_type%R, & csf_i%B_real(sw), 1.0_dp, x1_element=start_mat) else call getDoubleMatrixElement(1, 2, 0, gen_type%L, gen_type%R, & csf_i%B_real(sw), 1.0_dp, x1_element=stay_mat) call getDoubleMatrixElement(1, 2, -1, gen_type%L, gen_type%R, & csf_i%B_real(sw), 1.0_dp, x1_element=start_mat) end if ! update inverse product ! and also get starting contribution ASSERT(.not. near_zero(stay_mat)) mat_ele = mat_ele * start_mat / stay_mat ! because the rest of the matrix element is still the same in ! both cases... integral = integral + mat_ele * (get_umat_el(holeInd, sw, sw, elecInd) + & get_umat_el(sw, holeInd, elecInd, sw)) / 2.0_dp if (rdm_flag) then rdm_count = rdm_count + 1 tmp_rdm_ind(rdm_count) = contract_2_rdm_ind(sw, elecInd, holeInd, sw) tmp_rdm_mat(rdm_count) = mat_ele end if end if end if if (present(rdm_mat)) then allocate(rdm_ind(rdm_count), source=tmp_rdm_ind(1:rdm_count)) allocate(rdm_mat(rdm_count), source=tmp_rdm_mat(1:rdm_count)) deallocate(tmp_rdm_ind) deallocate(tmp_rdm_mat) end if end subroutine calc_mixed_start_contr_integral subroutine calc_mixed_start_contr_pgen(ilut, csf_i, t, excitInfo, branch_pgen, & pgen) integer(n_int), intent(in) :: ilut(0:nifguga), t(0:nifguga) type(CSF_Info_t), intent(in) :: csf_i type(ExcitationInformation_t), value :: excitInfo real(dp), value :: branch_pgen real(dp), intent(out) :: pgen character(*), parameter :: this_routine = "calc_mixed_start_contr_pgen" integer :: st, se, en, elecInd, holeInd, sw, step, i real(dp) :: orb_pgen, zero_weight, switch_weight, stay_weight real(dp) :: bot_cont, posSwitches(nSpatOrbs), negSwitches(nSpatOrbs) real(dp) :: new_pgen, start_mat, stay_mat, start_weight type(WeightObj_t) :: weights logical :: below_flag st = excitInfo%fullStart se = excitInfo%firstEnd en = excitInfo%fullEnd ! depending on the type of excitaiton, calculation of orbital pgens ! change if (excitInfo%typ == excit_type%fullStart_L_to_R) then elecInd = en holeInd = se else if (excitInfo%typ == excit_type%fullstart_R_to_L) then elecInd = se holeInd = en else call stop_all(this_routine, "should not be here!") end if sw = findFirstSwitch(ilut, t, st, se) ! what can i precalculate beforehand? step = csf_i%stepvector(st) ! do i actually deal with the actual start orbital influence?? ! fuck i don't think so.. wtf.. call calc_orbital_pgen_contrib_start(csf_i, [2 * st, 2 * elecInd], & holeInd, orb_pgen) pgen = orb_pgen * branch_pgen ! since weights only depend on the number of switches at the ! semistop and semistop and full-end index i can calculate ! it beforehand for all? excitInfo%fullStart = 1 excitInfo%secondStart = 1 call calcRemainingSwitches_excitInfo_double(csf_i, excitInfo, posSwitches, negSwitches) weights = init_fullStartWeight(csf_i, se, en, negSwitches(se), & posSwitches(se), csf_i%B_real(se)) ! determine the original starting weight zero_weight = weights%proc%zero(negSwitches(st), posSwitches(st), & csf_i%B_real(st), weights%dat) if (step == 1) then switch_weight = weights%proc%plus(posSwitches(st), csf_i%B_real(st), & weights%dat) if (isOne(t, st)) then bot_cont = Root2 * sqrt((csf_i%B_real(st) - 1.0_dp) / & (csf_i%B_real(st) + 1.0_dp)) stay_weight = calcStayingProb(zero_weight, switch_weight, & csf_i%B_real(st)) start_weight = zero_weight / (zero_weight + switch_weight) else bot_cont = -sqrt(2.0_dp / ((csf_i%B_real(st) - 1.0_dp) * & (csf_i%B_real(st) + 1.0_dp))) stay_weight = 1.0_dp - calcStayingProb(zero_weight, switch_weight, & csf_i%B_real(st)) start_weight = switch_weight / (zero_weight + switch_weight) end if else switch_weight = weights%proc%minus(negSwitches(st), & csf_i%B_real(st), weights%dat) if (isOne(t, st)) then bot_cont = -sqrt(2.0_dp / ((csf_i%B_real(st) + 1.0_dp) * & (csf_i%B_real(st) + 3.0_dp))) stay_weight = 1.0_dp - calcStayingProb(zero_weight, switch_weight, & csf_i%B_real(st)) start_weight = switch_weight / (zero_weight + switch_weight) else bot_cont = -Root2 * sqrt((csf_i%B_real(st) + 3.0_dp) / & (csf_i%B_real(st) + 1.0_dp)) stay_weight = calcStayingProb(zero_weight, switch_weight, & csf_i%B_real(st)) start_weight = zero_weight / (zero_weight + switch_weight) end if end if ASSERT(.not. near_zero(start_weight)) ! update the pgen stumbs here to reuse start_weight variable new_pgen = stay_weight * branch_pgen / start_weight ! divide out the original starting weight: branch_pgen = branch_pgen / start_weight ! loop from start backwards so i can abort at a d=1 & b=1 stepvalue ! also consider if bot_cont < EPS to avoid unnecarry calculations if (.not. near_zero(bot_cont)) then below_flag = .false. do i = st - 1, 1, -1 if (csf_i%Occ_int(i) /= 1) cycle ! then check if thats the last stepvalue to consider if (csf_i%stepvector(i) == 1 .and. csf_i%B_int(i) == 1) then below_flag = .true. end if ! then i need to calculate the orbital probability ! from the fact that this is a lowering into raising fullstart ! i know, more about the restrictions... ! and that fullend is the electron eg. ! depening on the type of excitation (r2l or l2r) the electron ! orbitals change here call calc_orbital_pgen_contrib_start(csf_i, [2*i, 2*elecInd], & holeInd, orb_pgen) ! then deal with the matrix element and branching probabilities step = csf_i%stepvector(i) ! get both start and staying matrix elements -> and update ! matrix element contributions on the fly to avoid second loop! call getDoubleMatrixElement(step, step, -1, gen_type%R, gen_type%L, & csf_i%B_real(i), 1.0_dp, x1_element=start_mat) call getDoubleMatrixElement(step, step, 0, gen_type%R, gen_type%L, & csf_i%B_real(i), 1.0_dp, x1_element=stay_mat) ! another check.. although this should not happen ! except the other d = 1 & b = 1 condition is already met ! above, to not continue: if (near_zero(stay_mat)) below_flag = .true. zero_weight = weights%proc%zero(negSwitches(i), posSwitches(i), & csf_i%B_real(i), weights%dat) if (step == 1) then switch_weight = weights%proc%plus(posSwitches(i), & csf_i%B_real(i), weights%dat) else switch_weight = weights%proc%minus(negSwitches(i), & csf_i%B_real(i), weights%dat) end if start_weight = zero_weight / (zero_weight + switch_weight) stay_weight = calcStayingProb(zero_weight, switch_weight, & csf_i%B_real(i)) ! i think i could avoid the second loop over j ! if i express everything in terms of already calculated ! quantities! ! "normally" matrix element shouldnt be 0 anymore... still check if (.not. near_zero(start_mat)) then pgen = pgen + orb_pgen * start_weight * new_pgen end if if (below_flag) exit if (t_trunc_guga_pgen .or. & (t_trunc_guga_pgen_noninits .and. .not. is_init_guga)) then if (new_pgen < trunc_guga_pgen) then new_pgen = 0.0_dp end if end if ! update new_pgen for next cycle new_pgen = stay_weight * new_pgen end do end if ! start to switch loop: here matrix elements are not 0! ! and its only db = 0 branch and no stepvalue change! ! if the start is the switch nothing happens step = csf_i%stepvector(st) ! calculate the necarry values needed to formulate everything in terms ! of the already calculated quantities: call getDoubleMatrixElement(step, step, -1, gen_type%L, gen_type%R, & csf_i%B_real(st), 1.0_dp, x1_element=start_mat) if (.not. near_zero(abs(start_mat))) then do i = st + 1, sw - 1 ! the good thing here is, i do not need to loop a second time, ! since i can recalc. the matrix elements and pgens on-the fly ! here the matrix elements should not be 0 or otherwise the ! excitation wouldnt have happended anyways if (csf_i%Occ_int(i) /= 1) cycle ! calculate orbitals pgen first and cycle if 0 call calc_orbital_pgen_contrib_start(csf_i, [2 * i, 2 * elecInd], & holeInd, orb_pgen) step = csf_i%stepvector(i) ! update inverse product #ifdef DEBUG_ call getDoubleMatrixElement(step, step, 0, gen_type%L, gen_type%R, & csf_i%B_real(i), 1.0_dp, x1_element=stay_mat) ASSERT(.not. near_zero(stay_mat)) #endif ! and update pgens also zero_weight = weights%proc%zero(negSwitches(i), posSwitches(i), & csf_i%B_real(i), weights%dat) if (step == 1) then switch_weight = weights%proc%plus(posSwitches(i), & csf_i%B_real(i), weights%dat) else switch_weight = weights%proc%minus(negSwitches(i), & csf_i%B_real(i), weights%dat) end if stay_weight = calcStayingProb(zero_weight, switch_weight, & csf_i%B_real(i)) start_weight = zero_weight / (zero_weight + switch_weight) branch_pgen = branch_pgen / stay_weight if (t_trunc_guga_pgen .or. & (t_trunc_guga_pgen_noninits .and. .not. is_init_guga)) then if (branch_pgen * start_weight > trunc_guga_pgen) then pgen = pgen + orb_pgen * branch_pgen * start_weight end if else ! and add up correctly pgen = pgen + orb_pgen * branch_pgen * start_weight end if end do ! handle switch seperately (but only if switch > start) if (sw > st) then ! check orb_pgen otherwise no influencce call calc_orbital_pgen_contrib_start(csf_i, [2 * sw, 2 * elecInd], & holeInd, orb_pgen) if (.not. near_zero(orb_pgen)) then step = csf_i%stepvector(sw) zero_weight = weights%proc%zero(negSwitches(sw), posSwitches(sw), & csf_i%B_real(sw), weights%dat) ! on the switch the original probability is: if (step == 1) then switch_weight = weights%proc%plus(posSwitches(sw), & csf_i%B_real(sw), weights%dat) #ifdef DEBUG_ call getDoubleMatrixElement(2, 1, 0, gen_type%L, gen_type%R, & csf_i%B_real(sw), 1.0_dp, x1_element=stay_mat) #endif else switch_weight = weights%proc%minus(negSwitches(sw), & csf_i%B_real(sw), weights%dat) #ifdef DEBUG_ call getDoubleMatrixElement(1, 2, 0, gen_type%L, gen_type%R, & csf_i%B_real(sw), 1.0_dp, x1_element=stay_mat) #endif end if ! update inverse product ! and also get starting contribution ASSERT(.not. near_zero(stay_mat)) stay_weight = 1.0_dp - calcStayingProb(zero_weight, switch_weight, & csf_i%B_real(sw)) ! and the new startProb is also the non-b=0 branch start_weight = switch_weight / (zero_weight + switch_weight) if (t_trunc_guga_pgen .or. & (t_trunc_guga_pgen_noninits .and. .not. is_init_guga)) then if (branch_pgen * start_weight / start_weight > trunc_guga_pgen) then pgen = pgen + orb_pgen * branch_pgen * start_weight / stay_weight end if else pgen = pgen + orb_pgen * branch_pgen * start_weight / stay_weight end if end if end if end if ! i also need to consider the electron pair picking probability.. pgen = pgen / real(ElecPairs, dp) ! and if the second electron is in a double occupied orbital I have ! to modify it with 2 if (csf_i%stepvector(elecInd) == 3) pgen = pgen * 2.0_dp end subroutine calc_mixed_start_contr_pgen subroutine calc_mixed_start_contr_sym(ilut, csf_i, t, excitInfo, branch_pgen, & pgen, integral, rdm_ind, rdm_mat) integer(n_int), intent(in) :: ilut(0:nifguga), t(0:nifguga) type(CSF_Info_t), intent(in) :: csf_i type(ExcitationInformation_t), intent(inout) :: excitInfo real(dp), intent(inout) :: branch_pgen real(dp), intent(out) :: pgen HElement_t(dp), intent(out) :: integral integer(int_rdm), intent(out), allocatable, optional :: rdm_ind(:) real(dp), intent(out), allocatable, optional :: rdm_mat(:) character(*), parameter :: this_routine = "calc_mixed_start_contr_sym" integer :: sw, i, st, se, step, en, elecInd, holeInd real(dp) :: posSwitches(nSpatOrbs), negSwitches(nSpatOrbs), mat_ele, & new_pgen, zero_weight, switch_weight, stay_mat, start_mat, bot_cont, & orb_pgen, start_weight, stay_weight type(WeightObj_t) :: weights logical :: below_flag integer(int_rdm), allocatable :: tmp_rdm_ind(:) real(dp), allocatable :: tmp_rdm_mat(:) HElement_t(dp), allocatable :: temp_int integer :: rdm_count, max_num_rdm logical :: rdm_flag, test_skip test_skip = .false. if (present(rdm_ind) .or. present(rdm_mat)) then ASSERT(present(rdm_ind) .and. present(rdm_mat)) rdm_flag = .true. else rdm_flag = .false. end if ! whats different here?? what do i have to consider? and how to optimize? ! to make it most similar to the full-start into full-stop calc. ! i could loop from the first switch downwards and stop at ! a d = 1, b = 1 stepvalue and definetly unify pgen and integral ! calculation! ! to similary reuse the already calculated quantities loop from ! switch to start to 1 st = excitInfo%fullStart se = excitInfo%firstEnd en = excitInfo%fullEnd ! depending on the type of excitaiton, calculation of orbital pgens ! change if (excitInfo%typ == excit_type%fullStart_L_to_R) then elecInd = en holeInd = se else if (excitInfo%typ == excit_type%fullstart_R_to_L) then elecInd = se holeInd = en else call stop_all(this_routine, "should not be here!") end if sw = findFirstSwitch(ilut, t, st, se) if (rdm_flag) then max_num_rdm = sw allocate(tmp_rdm_ind(max_num_rdm), source=0_int_rdm) allocate(tmp_rdm_mat(max_num_rdm), source=0.0_dp) rdm_count = 0 end if ! what can i precalculate beforehand? step = csf_i%stepvector(st) integral = h_cast(0.0_dp) ! do i actually deal with the actual start orbital influence?? ! fuck i don't think so.. wtf.. call calc_orbital_pgen_contrib_start(csf_i, [2 * st, 2 * elecInd], & holeInd, orb_pgen) pgen = orb_pgen * branch_pgen ! since weights only depend on the number of switches at the ! semistop and semistop and full-end index i can calculate ! it beforehand for all? excitInfo%fullStart = 1 excitInfo%secondStart = 1 call calcRemainingSwitches_excitInfo_double(csf_i, excitInfo, posSwitches, negSwitches) weights = init_fullStartWeight(csf_i, se, en, negSwitches(se), & posSwitches(se), csf_i%B_real(se)) ! determine the original starting weight zero_weight = weights%proc%zero(negSwitches(st), posSwitches(st), & csf_i%B_real(st), weights%dat) if (step == 1) then switch_weight = weights%proc%plus(posSwitches(st), csf_i%B_real(st), & weights%dat) if (isOne(t, st)) then bot_cont = Root2 * sqrt((csf_i%B_real(st) - 1.0_dp) / & (csf_i%B_real(st) + 1.0_dp)) stay_weight = calcStayingProb(zero_weight, switch_weight, & csf_i%B_real(st)) start_weight = zero_weight / (zero_weight + switch_weight) else bot_cont = -sqrt(2.0_dp / ((csf_i%B_real(st) - 1.0_dp) * & (csf_i%B_real(st) + 1.0_dp))) stay_weight = 1.0_dp - calcStayingProb(zero_weight, switch_weight, & csf_i%B_real(st)) start_weight = switch_weight / (zero_weight + switch_weight) end if else switch_weight = weights%proc%minus(negSwitches(st), & csf_i%B_real(st), weights%dat) if (isOne(t, st)) then bot_cont = -sqrt(2.0_dp / ((csf_i%B_real(st) + 1.0_dp) * & (csf_i%B_real(st) + 3.0_dp))) stay_weight = 1.0_dp - calcStayingProb(zero_weight, switch_weight, & csf_i%B_real(st)) start_weight = switch_weight / (zero_weight + switch_weight) else bot_cont = -Root2 * sqrt((csf_i%B_real(st) + 3.0_dp) / & (csf_i%B_real(st) + 1.0_dp)) stay_weight = calcStayingProb(zero_weight, switch_weight, & csf_i%B_real(st)) start_weight = zero_weight / (zero_weight + switch_weight) end if end if ASSERT(.not. near_zero(start_weight)) ! update the pgen stumbs here to reuse start_weight variable new_pgen = stay_weight * branch_pgen / start_weight ! divide out the original starting weight: branch_pgen = branch_pgen / start_weight ! loop from start backwards so i can abort at a d=1 & b=1 stepvalue ! also consider if bot_cont < EPS to avoid unnecarry calculations if (.not. near_zero(bot_cont)) then mat_ele = 1.0_dp below_flag = .false. do i = st - 1, 1, -1 if (csf_i%Occ_int(i) /= 1) cycle ! then check if thats the last stepvalue to consider if (csf_i%stepvector(i) == 1 .and. csf_i%B_int(i) == 1) then below_flag = .true. end if ! then i need to calculate the orbital probability ! from the fact that this is a lowering into raising fullstart ! i know, more about the restrictions... ! and that fullend is the electron eg. ! depening on the type of excitation (r2l or l2r) the electron ! orbitals change here call calc_orbital_pgen_contrib_start(csf_i, [2*i, 2*elecInd], & holeInd, orb_pgen) ! then deal with the matrix element and branching probabilities step = csf_i%stepvector(i) ! get both start and staying matrix elements -> and update ! matrix element contributions on the fly to avoid second loop! call getDoubleMatrixElement(step, step, -1, gen_type%R, gen_type%L, & csf_i%B_real(i), 1.0_dp, x1_element=start_mat) call getDoubleMatrixElement(step, step, 0, gen_type%R, gen_type%L, & csf_i%B_real(i), 1.0_dp, x1_element=stay_mat) ! another check.. although this should not happen ! except the other d = 1 & b = 1 condition is already met ! above, to not continue: if (near_zero(stay_mat)) below_flag = .true. ! check if orb_pgen is non-zero if (.not. test_skip) then if (near_zero(orb_pgen) .and. (.not. rdm_flag)) then temp_int = (get_umat_el(i, holeInd, elecInd, i) & + get_umat_el(holeInd, i, i, elecInd)) / 2.0_dp if (.not. near_zero(temp_int) .and. near_zero(orb_pgen)) then print *, "start 1 orb_pgen 0, integral: ", temp_int end if ! still have to update matrix element, even if 0 pgen mat_ele = mat_ele * stay_mat cycle end if end if zero_weight = weights%proc%zero(negSwitches(i), posSwitches(i), & csf_i%B_real(i), weights%dat) if (step == 1) then switch_weight = weights%proc%plus(posSwitches(i), & csf_i%B_real(i), weights%dat) else switch_weight = weights%proc%minus(negSwitches(i), & csf_i%B_real(i), weights%dat) end if start_weight = zero_weight / (zero_weight + switch_weight) stay_weight = calcStayingProb(zero_weight, switch_weight, & csf_i%B_real(i)) ! i think i could avoid the second loop over j ! if i express everything in terms of already calculated ! quantities! ! "normally" matrix element shouldnt be 0 anymore... still check if (.not. near_zero(start_mat)) then integral = integral + start_mat * mat_ele * & (get_umat_el(i, holeInd, elecInd, i) & + get_umat_el(holeInd, i, i, elecInd)) / 2.0_dp if (rdm_flag) then rdm_count = rdm_count + 1 tmp_rdm_ind(rdm_count) = contract_2_rdm_ind(i, elecInd, holeInd, i) tmp_rdm_mat(rdm_count) = start_mat * mat_ele * bot_cont end if if (t_trunc_guga_pgen .or. & (t_trunc_guga_pgen_noninits .and. .not. is_init_guga)) then if (new_pgen < trunc_guga_pgen) then new_pgen = 0.0_dp end if end if pgen = pgen + orb_pgen * start_weight * new_pgen end if if (below_flag) exit if (t_trunc_guga_pgen .or. & (t_trunc_guga_pgen_noninits .and. .not. is_init_guga)) then if (new_pgen < trunc_guga_pgen) then new_pgen = 0.0_dp end if end if if (test_skip) then if (near_zero(orb_pgen)) then print *, "stay_weight(1): ", stay_weight print *, "i, st: ", i, st end if end if ! update new_pgen for next cycle new_pgen = stay_weight * new_pgen ! also update matrix element on the fly mat_ele = stay_mat * mat_ele end do ! and update matrix element finally with bottom contribution integral = integral * bot_cont end if ! start to switch loop: here matrix elements are not 0! ! and its only db = 0 branch and no stepvalue change! ! if the start is the switch nothing happens step = csf_i%stepvector(st) ! calculate the necarry values needed to formulate everything in terms ! of the already calculated quantities: call getDoubleMatrixElement(step, step, -1, gen_type%L, gen_type%R, & csf_i%B_real(st), 1.0_dp, x1_element=mat_ele) ! and calc. x1^-1 ! keep tempWweight as the running matrix element which gets updated ! every iteration ! for rdms (in this current setup) I need to make a dummy ! output if sw == st) if (rdm_flag .and. sw == st) then rdm_count = rdm_count + 1 tmp_rdm_ind(rdm_count) = contract_2_rdm_ind(sw, elecInd, holeInd, sw) tmp_rdm_mat(rdm_count) = 1.0_dp end if if (.not. near_zero(abs(mat_ele))) then mat_ele = 1.0_dp / mat_ele do i = st + 1, sw - 1 ! the good thing here is, i do not need to loop a second time, ! since i can recalc. the matrix elements and pgens on-the fly ! here the matrix elements should not be 0 or otherwise the ! excitation wouldnt have happended anyways if (csf_i%Occ_int(i) /= 1) cycle ! calculate orbitals pgen first and cycle if 0 call calc_orbital_pgen_contrib_start(csf_i, [2 * i, 2 * elecInd], & holeInd, orb_pgen) step = csf_i%stepvector(i) ! update inverse product call getDoubleMatrixElement(step, step, 0, gen_type%L, gen_type%R, & csf_i%B_real(i), 1.0_dp, x1_element=stay_mat) ASSERT(.not. near_zero(stay_mat)) mat_ele = mat_ele / stay_mat ! check if orb_pgen is non-zero ! still have to update matrix element in this case.. ! so do the cycle only afterwards.. if (.not. test_skip) then if (near_zero(orb_pgen) .and. (.not. rdm_flag)) then temp_int = (get_umat_el(i, holeInd, elecInd, i) & + get_umat_el(holeInd, i, i, elecInd)) / 2.0_dp if (.not. near_zero(temp_int) .and. near_zero(orb_pgen)) then print *, "start 2 orb_pgen 0, integral: ", temp_int end if cycle end if end if ! and update pgens also zero_weight = weights%proc%zero(negSwitches(i), posSwitches(i), & csf_i%B_real(i), weights%dat) if (step == 1) then switch_weight = weights%proc%plus(posSwitches(i), & csf_i%B_real(i), weights%dat) else switch_weight = weights%proc%minus(negSwitches(i), & csf_i%B_real(i), weights%dat) end if stay_weight = calcStayingProb(zero_weight, switch_weight, & csf_i%B_real(i)) start_weight = zero_weight / (zero_weight + switch_weight) ! and also get starting contribution call getDoubleMatrixElement(step, step, -1, gen_type%L, gen_type%R, & csf_i%B_real(i), 1.0_dp, x1_element=start_mat) ! because the rest of the matrix element is still the same in ! both cases... if (.not. near_zero(start_mat)) then integral = integral + mat_ele * start_mat * & (get_umat_el(holeInd, i, i, elecInd) + & get_umat_el(i, holeInd, elecInd, i)) / 2.0_dp if (rdm_flag) then rdm_count = rdm_count + 1 tmp_rdm_ind(rdm_count) = contract_2_rdm_ind(i, elecInd, holeInd, i) tmp_rdm_mat(rdm_count) = start_mat * mat_ele end if end if ! and update probWeight ! i think i should not put in the intermediate start_weight ! permanently.. if (test_skip) then if (near_zero(orb_pgen)) then print *, "stay_weight(2): ", stay_weight print *, "i, st, sw:", i, st, sw end if end if branch_pgen = branch_pgen / stay_weight if (t_trunc_guga_pgen .or. & (t_trunc_guga_pgen_noninits .and. .not. is_init_guga)) then if (branch_pgen * start_weight > trunc_guga_pgen) then pgen = pgen + orb_pgen * branch_pgen * start_weight end if else ! and add up correctly pgen = pgen + orb_pgen * branch_pgen * start_weight end if end do ! handle switch seperately (but only if switch > start) if (sw > st) then ! check orb_pgen otherwise no influencce call calc_orbital_pgen_contrib_start(csf_i, [2 * sw, 2 * elecInd], & holeInd, orb_pgen) temp_int = (get_umat_el(sw, holeInd, elecInd, sw) & + get_umat_el(holeInd, sw, sw, elecInd)) / 2.0_dp if (near_zero(orb_pgen) .and. .not. near_zero(temp_int)) then print *, "start 3 orb_pgen 0, integral: ", temp_int end if if (.not. near_zero(orb_pgen) .or. rdm_flag .or. test_skip) then step = csf_i%stepvector(sw) zero_weight = weights%proc%zero(negSwitches(sw), posSwitches(sw), & csf_i%B_real(sw), weights%dat) ! on the switch the original probability is: if (step == 1) then switch_weight = weights%proc%plus(posSwitches(sw), & csf_i%B_real(sw), weights%dat) call getDoubleMatrixElement(2, 1, 0, gen_type%L, gen_type%R, & csf_i%B_real(sw), 1.0_dp, x1_element=stay_mat) call getDoubleMatrixElement(2, 1, -1, gen_type%L, gen_type%R, & csf_i%B_real(sw), 1.0_dp, x1_element=start_mat) else switch_weight = weights%proc%minus(negSwitches(sw), & csf_i%B_real(sw), weights%dat) call getDoubleMatrixElement(1, 2, 0, gen_type%L, gen_type%R, & csf_i%B_real(sw), 1.0_dp, x1_element=stay_mat) call getDoubleMatrixElement(1, 2, -1, gen_type%L, gen_type%R, & csf_i%B_real(sw), 1.0_dp, x1_element=start_mat) end if ! update inverse product ! and also get starting contribution ASSERT(.not. near_zero(stay_mat)) mat_ele = mat_ele * start_mat / stay_mat ! because the rest of the matrix element is still the same in ! both cases... integral = integral + mat_ele * (get_umat_el(holeInd, sw, sw, elecInd) + & get_umat_el(sw, holeInd, elecInd, sw)) / 2.0_dp if (rdm_flag) then rdm_count = rdm_count + 1 tmp_rdm_ind(rdm_count) = contract_2_rdm_ind(sw, elecInd, holeInd, sw) tmp_rdm_mat(rdm_count) = mat_ele end if stay_weight = 1.0_dp - calcStayingProb(zero_weight, switch_weight, & csf_i%B_real(sw)) ! and the new startProb is also the non-b=0 branch start_weight = switch_weight / (zero_weight + switch_weight) if (t_trunc_guga_pgen .or. & (t_trunc_guga_pgen_noninits .and. .not. is_init_guga)) then if (branch_pgen * start_weight / start_weight > trunc_guga_pgen) then pgen = pgen + orb_pgen * branch_pgen * start_weight / stay_weight end if else pgen = pgen + orb_pgen * branch_pgen * start_weight / stay_weight end if end if end if end if ! i also need to consider the electron pair picking probability.. pgen = pgen / real(ElecPairs, dp) ! and if the second electron is in a double occupied orbital I have ! to modify it with 2 if (csf_i%stepvector(elecInd) == 3) pgen = pgen * 2.0_dp if (present(rdm_mat)) then allocate(rdm_ind(rdm_count), source=tmp_rdm_ind(1:rdm_count)) allocate(rdm_mat(rdm_count), source=tmp_rdm_mat(1:rdm_count)) deallocate(tmp_rdm_ind) deallocate(tmp_rdm_mat) end if end subroutine calc_mixed_start_contr_sym subroutine calc_mixed_end_contr_sym(ilut, csf_i, t, excitInfo, branch_pgen, pgen, & integral, rdm_ind, rdm_mat) integer(n_int), intent(in) :: ilut(0:nifguga), t(0:nifguga) type(CSF_Info_t), intent(in) :: csf_i type(ExcitationInformation_t), intent(inout) :: excitInfo real(dp), intent(inout) :: branch_pgen real(dp), intent(out) :: pgen HElement_t(dp), intent(out) :: integral integer(int_rdm), intent(out), allocatable, optional :: rdm_ind(:) real(dp), intent(out), allocatable, optional :: rdm_mat(:) character(*), parameter :: this_routine = "calc_mixed_end_contr_sym" integer :: st, se, en, step, sw, elecInd, holeInd, i, j real(dp) :: top_cont, mat_ele, stay_mat, end_mat, orb_pgen, new_pgen, & posSwitches(nSpatOrbs), negSwitches(nSpatOrbs), & tmp_pos(nSpatOrbs), tmp_neg(nSpatOrbs) logical :: above_flag type(BranchWeightArr_t) :: weight_funcs(nSpatOrbs) type(WeightObj_t) :: weights integer(int_rdm), allocatable :: tmp_rdm_ind(:) real(dp), allocatable :: tmp_rdm_mat(:) logical :: rdm_flag, test_skip integer :: rdm_count, max_num_rdm test_skip = .false. if (present(rdm_ind) .or. present(rdm_mat)) then ASSERT(present(rdm_ind)) ASSERT(present(rdm_mat)) rdm_flag = .true. else rdm_flag = .false. end if ! do as much stuff as possible beforehand st = excitInfo%fullStart se = excitInfo%secondStart en = excitInfo%fullEnd if (excitInfo%typ == excit_type%fullstop_L_to_R) then elecInd = st holeInd = se else if (excitInfo%typ == excit_type%fullstop_R_to_L) then elecInd = se holeInd = st else call stop_all(this_routine, "should not be here!") end if integral = h_cast(0.0_dp) ! also here i didn't consider the actual end contribution or? ... call calc_orbital_pgen_contrib_end(csf_i, [2 * elecInd, 2 * en], & holeInd, orb_pgen) pgen = orb_pgen * branch_pgen step = csf_i%stepvector(en) sw = findLastSwitch(ilut, t, se, en) if (rdm_flag) then max_num_rdm = (nSpatOrbs - sw + 1) allocate(tmp_rdm_ind(max_num_rdm), source=0_int_rdm) allocate(tmp_rdm_mat(max_num_rdm), source=0.0_dp) rdm_count = 0 end if call calcRemainingSwitches_excitInfo_double(csf_i, excitInfo, posSwitches, negSwitches) ! need temporary switch arrays for more efficiently recalcing ! weights tmp_pos = posSwitches tmp_neg = negSwitches ! after last switch only dB = 0 branches! consider that call setup_weight_funcs(t, csf_i, st, se, weight_funcs) if (en < nSpatOrbs) then select case (step) case (1) if (isOne(t, en)) then top_cont = -Root2 * sqrt((csf_i%B_real(en) + 2.0_dp) / & csf_i%B_real(en)) else top_cont = -Root2 / sqrt(csf_i%B_real(en) * (csf_i%B_real(en) + 2.0_dp)) end if case (2) if (isOne(t, en)) then top_cont = -Root2 / sqrt(csf_i%B_real(en) * (csf_i%B_real(en) + 2.0_dp)) else top_cont = Root2 * sqrt(csf_i%B_real(en) / & (csf_i%B_real(en) + 2.0_dp)) end if case default call stop_all(this_routine, "wrong stepvalues!") end select if (.not. near_zero(top_cont)) then above_flag = .false. mat_ele = 1.0_dp ! to avoid to recalc. remaining switches all the time ! just increment them correctly if (step == 1) then tmp_neg(se:en - 1) = tmp_neg(se:en - 1) + 1.0_dp else tmp_pos(se:en - 1) = tmp_pos(se:en - 1) + 1.0_dp end if do i = en + 1, nSpatOrbs if (csf_i%Occ_int(i) /= 1) cycle ! then check if thats the last step if (csf_i%stepvector(i) == 2 .and. csf_i%B_int(i) == 0) then above_flag = .true. end if ! then calc. orbital probability call calc_orbital_pgen_contrib_end(csf_i, [2 * elecInd, 2 * i], & holeInd, orb_pgen) ! should be able to do that without second loop too! ! figure out! step = csf_i%stepvector(i) call getDoubleMatrixElement(step, step, 0, gen_type%L, gen_type%R, csf_i%B_real(i), & 1.0_dp, x1_element=stay_mat) call getMixedFullStop(step, step, 0, csf_i%B_real(i), & x1_element=end_mat) if (.not. test_skip) then if (near_zero(orb_pgen) .and. (.not. rdm_flag)) then ! still have to update the switches before cycling ! update the switches if (csf_i%stepvector(i) == 1) then tmp_neg(se:i - 1) = tmp_neg(se:i - 1) + 1.0_dp else tmp_pos(se:i - 1) = tmp_pos(se:i - 1) + 1.0_dp end if ! also have to update the matrix element, even if ! the orb pgen is 0 mat_ele = mat_ele * stay_mat cycle end if end if ! this check should never be true, but just to be sure if (near_zero(stay_mat)) above_flag = .true. if (.not. near_zero(end_mat)) then integral = integral + end_mat * mat_ele * & (get_umat_el(i, holeInd, elecInd, i) + & get_umat_el(holeInd, i, i, elecInd)) / 2.0_dp if (rdm_flag) then rdm_count = rdm_count + 1 tmp_rdm_ind(rdm_count) = & contract_2_rdm_ind(i, elecInd, holeInd, i) tmp_rdm_mat(rdm_count) = top_cont * end_mat * mat_ele end if ! also only recalc. pgen if matrix element is not 0 excitInfo%fullEnd = i excitInfo%firstEnd = i weights = init_semiStartWeight(csf_i, se, i, tmp_neg(se), & tmp_pos(se), csf_i%B_real(se)) new_pgen = 1.0_dp ! deal with the start and semi-start seperately if (csf_i%Occ_int(st) /= 1) then new_pgen = new_pgen * weight_funcs(st)%ptr(weights, & csf_i%B_real(st), tmp_neg(st), tmp_pos(st)) end if do j = st + 1, se - 1 ! can and do i have to cycle here if its not ! singly occupied?? if (csf_i%Occ_int(j) /= 1) cycle new_pgen = new_pgen * weight_funcs(j)%ptr(weights, & csf_i%B_real(j), tmp_neg(j), tmp_pos(j)) end do ! then need to reinit double weight weights = weights%ptr ! and also with the semi-start if (csf_i%Occ_int(se) /= 1) then new_pgen = new_pgen * weight_funcs(se)%ptr(weights, & csf_i%B_real(se), tmp_neg(se), tmp_pos(se)) end if do j = se + 1, i - 1 if (csf_i%Occ_int(j) /= 1) cycle new_pgen = new_pgen * weight_funcs(j)%ptr(weights, & csf_i%B_real(j), tmp_neg(j), tmp_pos(j)) end do if (t_trunc_guga_pgen .or. & (t_trunc_guga_pgen_noninits .and. .not. is_init_guga)) then if (new_pgen < trunc_guga_pgen) then new_pgen = 0.0_dp end if end if pgen = pgen + new_pgen * orb_pgen end if if (above_flag) exit ! otherwise update your running pgen and matrix element vars mat_ele = mat_ele * stay_mat ! update the switches if (csf_i%stepvector(i) == 1) then tmp_neg(se:i - 1) = tmp_neg(se:i - 1) + 1.0_dp else tmp_pos(se:i - 1) = tmp_pos(se:i - 1) + 1.0_dp end if end do integral = integral * top_cont end if end if if (rdm_flag .and. sw == en) then rdm_count = rdm_count + 1 tmp_rdm_ind(rdm_count) = & contract_2_rdm_ind(sw, elecInd, holeInd, sw) tmp_rdm_mat(rdm_count) = 1.0_dp end if if (sw < en) then step = csf_i%stepvector(en) ! inverse fullstop matrix element call getMixedFullStop(step, step, 0, csf_i%B_real(en), x1_element=mat_ele) ASSERT(.not. near_zero(mat_ele)) mat_ele = 1.0_dp / mat_ele ! have to change the switches before the first cycle: ! but for cycling backwards, thats not so easy.. need todo do i = en - 1, sw + 1, -1 if (csf_i%Occ_int(i) /= 1) cycle ! get orbital pgen call calc_orbital_pgen_contrib_end(csf_i, [2 * elecInd, 2 * i], & holeInd, orb_pgen) if (csf_i%stepvector(i) == 1) then ! by looping in this direction i have to reduce ! the number of switches at the beginning ! but only to the left or?? ! i think i have to rethink that.. thats not so easy.. negSwitches(se:i - 1) = negSwitches(se:i - 1) - 1.0_dp else posSwitches(se:i - 1) = posSwitches(se:i - 1) - 1.0_dp end if step = csf_i%stepvector(i) ! update inverse product call getDoubleMatrixElement(step, step, 0, gen_type%L, gen_type%R, csf_i%B_real(i), & 1.0_dp, x1_element=stay_mat) call getMixedFullStop(step, step, 0, csf_i%B_real(i), x1_element=end_mat) ! update matrix element ASSERT(.not. near_zero(stay_mat)) mat_ele = mat_ele / stay_mat ! dont i still have to atleast update the matrix element ! even if the orbital pgen is 0?? if (.not. test_skip) then if (near_zero(orb_pgen) .and. (.not. rdm_flag)) cycle end if if (.not. near_zero(end_mat)) then integral = integral + end_mat * mat_ele * & (get_umat_el(i, holeInd, elecInd, i) + & get_umat_el(holeInd, i, i, elecInd)) / 2.0_dp if (rdm_flag) then rdm_count = rdm_count + 1 tmp_rdm_ind(rdm_count) = & contract_2_rdm_ind(i, elecInd, holeInd, i) tmp_rdm_mat(rdm_count) = end_mat * mat_ele end if ! only recalc. pgen if matrix element is not 0 excitInfo%fullEnd = i excitInfo%firstEnd = i weights = init_semiStartWeight(csf_i, se, i, negSwitches(se), & posSwitches(se), csf_i%B_real(se)) new_pgen = 1.0_dp ! deal with the start and semi-start seperately if (csf_i%Occ_int(st) /= 1) then new_pgen = new_pgen * weight_funcs(st)%ptr(weights, & csf_i%B_real(st), negSwitches(st), posSwitches(st)) end if do j = st + 1, se - 1 if (csf_i%Occ_int(j) /= 1) cycle new_pgen = new_pgen * weight_funcs(j)%ptr(weights, & csf_i%B_real(j), negSwitches(j), posSwitches(j)) end do ! then need to reinit double weight weights = weights%ptr ! and also with the semi-start if (csf_i%Occ_int(se) /= 1) then new_pgen = new_pgen * weight_funcs(se)%ptr(weights, & csf_i%B_real(se), negSwitches(se), posSwitches(se)) end if do j = se + 1, i - 1 if (csf_i%Occ_int(j) /= 1) cycle new_pgen = new_pgen * weight_funcs(j)%ptr(weights, & csf_i%B_real(j), negSwitches(j), posSwitches(j)) end do if (t_trunc_guga_pgen .or. & (t_trunc_guga_pgen_noninits .and. .not. is_init_guga)) then if (new_pgen < trunc_guga_pgen) then new_pgen = 0.0_dp end if end if pgen = pgen + new_pgen * orb_pgen end if end do ! deal with switch specifically: ! figure out orbital pgen call calc_orbital_pgen_contrib_end(csf_i, [2 * elecInd, 2 * sw], & holeInd, orb_pgen) if (.not. near_zero(orb_pgen) .or. rdm_flag .or. test_skip) then step = csf_i%stepvector(sw) if (step == 1) then ! then a -2 branch arrived! call getDoubleMatrixElement(2, 1, -2, gen_type%L, gen_type%R, csf_i%B_real(sw), & 1.0_dp, x1_element=stay_mat) call getMixedFullStop(2, 1, -2, csf_i%B_real(sw), x1_element=end_mat) ! also reduce negative switches then ! only everything to the left or? negSwitches(se:sw - 1) = negSwitches(se:sw - 1) - 1.0_dp else ! +2 branch arrived! call getDoubleMatrixElement(1, 2, 2, gen_type%L, gen_type%R, csf_i%B_real(sw), & 1.0_dp, x1_element=stay_mat) call getMixedFullStop(1, 2, 2, csf_i%B_real(sw), x1_element=end_mat) ! reduce positive switchtes otherwise posSwitches(se:sw - 1) = posSwitches(se:sw - 1) - 1.0_dp end if ASSERT(.not. near_zero(stay_mat)) mat_ele = mat_ele * end_mat / stay_mat integral = integral + mat_ele * (get_umat_el(sw, holeInd, elecInd, sw) + & get_umat_el(holeInd, sw, sw, elecInd)) / 2.0_dp if (rdm_flag) then rdm_count = rdm_count + 1 tmp_rdm_ind(rdm_count) = & contract_2_rdm_ind(sw, elecInd, holeInd, sw) tmp_rdm_mat(rdm_count) = mat_ele end if ! loop to get correct pgen new_pgen = 1.0_dp weights = init_semiStartWeight(csf_i, se, sw, negSwitches(se), & posSwitches(se), csf_i%B_real(se)) ! deal with the start and semi-start seperately if (csf_i%Occ_int(st) /= 1) then new_pgen = new_pgen * weight_funcs(st)%ptr(weights, & csf_i%B_real(st), negSwitches(st), posSwitches(st)) end if do j = st + 1, se - 1 if (csf_i%Occ_int(j) /= 1) cycle new_pgen = new_pgen * weight_funcs(j)%ptr(weights, & csf_i%B_real(j), negSwitches(j), posSwitches(j)) end do weights = weights%ptr ! and also with the semi-start if (csf_i%Occ_int(se) /= 1) then new_pgen = new_pgen * weight_funcs(se)%ptr(weights, & csf_i%B_real(se), negSwitches(se), posSwitches(se)) end if do j = se + 1, sw - 1 if (csf_i%Occ_int(j) /= 1) cycle new_pgen = new_pgen * weight_funcs(j)%ptr(weights, & csf_i%B_real(j), negSwitches(j), posSwitches(j)) end do if (t_trunc_guga_pgen .or. & (t_trunc_guga_pgen_noninits .and. .not. is_init_guga)) then if (new_pgen < trunc_guga_pgen) then new_pgen = 0.0_dp end if end if pgen = pgen + new_pgen * orb_pgen end if end if pgen = pgen / real(ElecPairs, dp) if (csf_i%stepvector(elecInd) == 3) pgen = pgen * 2.0_dp if (rdm_flag) then allocate(rdm_ind(rdm_count), source=tmp_rdm_ind(1:rdm_count)) allocate(rdm_mat(rdm_count), source=tmp_rdm_mat(1:rdm_count)) deallocate(tmp_rdm_ind) deallocate(tmp_rdm_mat) end if end subroutine calc_mixed_end_contr_sym subroutine calc_mixed_end_contr_pgen(ilut, csf_i, t, excitInfo, branch_pgen, & pgen) integer(n_int), intent(in) :: ilut(0:nifguga), t(0:nifguga) type(CSF_Info_t), intent(in) :: csf_i type(ExcitationInformation_t), value :: excitInfo real(dp), value :: branch_pgen real(dp), intent(out) :: pgen character(*), parameter :: this_routine = "calc_mixed_end_contr_pgen" integer :: st, se, en, step, sw, elecInd, holeInd, i, j real(dp) :: top_cont, stay_mat, end_mat, orb_pgen, new_pgen, & posSwitches(nSpatOrbs), negSwitches(nSpatOrbs), & tmp_pos(nSpatOrbs), tmp_neg(nSpatOrbs) logical :: above_flag type(BranchWeightArr_t) :: weight_funcs(nSpatOrbs) type(WeightObj_t) :: weights ! do as much stuff as possible beforehand st = excitInfo%fullStart se = excitInfo%secondStart en = excitInfo%fullEnd if (excitInfo%typ == excit_type%fullstop_L_to_R) then elecInd = st holeInd = se else if (excitInfo%typ == excit_type%fullstop_R_to_L) then elecInd = se holeInd = st else call stop_all(this_routine, "should not be here!") end if ! also here i didn't consider the actual end contribution or? ... call calc_orbital_pgen_contrib_end(csf_i, [2 * elecInd, 2 * en], & holeInd, orb_pgen) pgen = orb_pgen * branch_pgen step = csf_i%stepvector(en) sw = findLastSwitch(ilut, t, se, en) call calcRemainingSwitches_excitInfo_double(csf_i, excitInfo, posSwitches, & negSwitches) ! need temporary switch arrays for more efficiently recalcing ! weights tmp_pos = posSwitches tmp_neg = negSwitches ! after last switch only dB = 0 branches! consider that call setup_weight_funcs(t, csf_i, st, se, weight_funcs) if (en < nSpatOrbs) then select case (step) case (1) if (isOne(t, en)) then top_cont = -Root2 * sqrt((csf_i%B_real(en) + 2.0_dp) / & csf_i%B_real(en)) else top_cont = -Root2 / sqrt(csf_i%B_real(en) * (csf_i%B_real(en) + 2.0_dp)) end if case (2) if (isOne(t, en)) then top_cont = -Root2 / sqrt(csf_i%B_real(en) * (csf_i%B_real(en) + 2.0_dp)) else top_cont = Root2 * sqrt(csf_i%B_real(en) / & (csf_i%B_real(en) + 2.0_dp)) end if case default call stop_all(this_routine, "wrong stepvalues!") end select if (.not. near_zero(top_cont)) then above_flag = .false. ! to avoid to recalc. remaining switches all the time ! just increment them correctly if (step == 1) then tmp_neg(se:en - 1) = tmp_neg(se:en - 1) + 1.0_dp else tmp_pos(se:en - 1) = tmp_pos(se:en - 1) + 1.0_dp end if do i = en + 1, nSpatOrbs if (csf_i%Occ_int(i) /= 1) cycle ! then check if thats the last step if (csf_i%stepvector(i) == 2 .and. csf_i%B_int(i) == 0) then above_flag = .true. end if ! then calc. orbital probability call calc_orbital_pgen_contrib_end(csf_i, [2 * elecInd, 2 * i], & holeInd, orb_pgen) ! should be able to do that without second loop too! ! figure out! step = csf_i%stepvector(i) call getDoubleMatrixElement(step, step, 0, gen_type%L, gen_type%R, csf_i%B_real(i), & 1.0_dp, x1_element=stay_mat) call getMixedFullStop(step, step, 0, csf_i%B_real(i), & x1_element=end_mat) ! this check should never be true, but just to be sure if (near_zero(stay_mat)) above_flag = .true. if (.not. near_zero(end_mat)) then ! also only recalc. pgen if matrix element is not 0 excitInfo%fullEnd = i excitInfo%firstEnd = i weights = init_semiStartWeight(csf_i, se, i, tmp_neg(se), & tmp_pos(se), csf_i%B_real(se)) new_pgen = 1.0_dp ! deal with the start and semi-start seperately if (csf_i%Occ_int(st) /= 1) then new_pgen = new_pgen * weight_funcs(st)%ptr(weights, & csf_i%B_real(st), tmp_neg(st), tmp_pos(st)) end if do j = st + 1, se - 1 ! can and do i have to cycle here if its not ! singly occupied?? if (csf_i%Occ_int(j) /= 1) cycle new_pgen = new_pgen * weight_funcs(j)%ptr(weights, & csf_i%B_real(j), tmp_neg(j), tmp_pos(j)) end do ! then need to reinit double weight weights = weights%ptr ! and also with the semi-start if (csf_i%Occ_int(se) /= 1) then new_pgen = new_pgen * weight_funcs(se)%ptr(weights, & csf_i%B_real(se), tmp_neg(se), tmp_pos(se)) end if do j = se + 1, i - 1 if (csf_i%Occ_int(j) /= 1) cycle new_pgen = new_pgen * weight_funcs(j)%ptr(weights, & csf_i%B_real(j), tmp_neg(j), tmp_pos(j)) end do if (t_trunc_guga_pgen .or. & (t_trunc_guga_pgen_noninits .and. .not. is_init_guga)) then if (new_pgen < trunc_guga_pgen) then new_pgen = 0.0_dp end if end if pgen = pgen + new_pgen * orb_pgen end if if (above_flag) exit ! update the switches if (csf_i%stepvector(i) == 1) then tmp_neg(se:i - 1) = tmp_neg(se:i - 1) + 1.0_dp else tmp_pos(se:i - 1) = tmp_pos(se:i - 1) + 1.0_dp end if end do end if end if if (sw < en) then step = csf_i%stepvector(en) ! have to change the switches before the first cycle: ! but for cycling backwards, thats not so easy.. need todo do i = en - 1, sw + 1, -1 if (csf_i%Occ_int(i) /= 1) cycle ! get orbital pgen call calc_orbital_pgen_contrib_end(csf_i, [2 * elecInd, 2 * i], & holeInd, orb_pgen) if (csf_i%stepvector(i) == 1) then ! by looping in this direction i have to reduce ! the number of switches at the beginning ! but only to the left or?? ! i think i have to rethink that.. thats not so easy.. negSwitches(se:i - 1) = negSwitches(se:i - 1) - 1.0_dp else posSwitches(se:i - 1) = posSwitches(se:i - 1) - 1.0_dp end if step = csf_i%stepvector(i) call getMixedFullStop(step, step, 0, csf_i%B_real(i), x1_element=end_mat) if (.not. near_zero(end_mat)) then ! only recalc. pgen if matrix element is not 0 excitInfo%fullEnd = i excitInfo%firstEnd = i weights = init_semiStartWeight(csf_i, se, i, negSwitches(se), & posSwitches(se), csf_i%B_real(se)) new_pgen = 1.0_dp ! deal with the start and semi-start seperately if (csf_i%Occ_int(st) /= 1) then new_pgen = new_pgen * weight_funcs(st)%ptr(weights, & csf_i%B_real(st), negSwitches(st), posSwitches(st)) end if do j = st + 1, se - 1 if (csf_i%Occ_int(j) /= 1) cycle new_pgen = new_pgen * weight_funcs(j)%ptr(weights, & csf_i%B_real(j), negSwitches(j), posSwitches(j)) end do ! then need to reinit double weight weights = weights%ptr ! and also with the semi-start if (csf_i%Occ_int(se) /= 1) then new_pgen = new_pgen * weight_funcs(se)%ptr(weights, & csf_i%B_real(se), negSwitches(se), posSwitches(se)) end if do j = se + 1, i - 1 if (csf_i%Occ_int(j) /= 1) cycle new_pgen = new_pgen * weight_funcs(j)%ptr(weights, & csf_i%B_real(j), negSwitches(j), posSwitches(j)) end do if (t_trunc_guga_pgen .or. & (t_trunc_guga_pgen_noninits .and. .not. is_init_guga)) then if (new_pgen < trunc_guga_pgen) then new_pgen = 0.0_dp end if end if pgen = pgen + new_pgen * orb_pgen end if end do ! deal with switch specifically: ! figure out orbital pgen call calc_orbital_pgen_contrib_end(csf_i, [2 * elecInd, 2 * sw], & holeInd, orb_pgen) if (.not. near_zero(orb_pgen)) then step = csf_i%stepvector(sw) if (step == 1) then ! then a -2 branch arrived! call getMixedFullStop(2, 1, -2, csf_i%B_real(sw), x1_element=end_mat) ! also reduce negative switches then ! only everything to the left or? negSwitches(se:sw - 1) = negSwitches(se:sw - 1) - 1.0_dp else ! +2 branch arrived! call getMixedFullStop(1, 2, 2, csf_i%B_real(sw), x1_element=end_mat) ! reduce positive switchtes otherwise posSwitches(se:sw - 1) = posSwitches(se:sw - 1) - 1.0_dp end if ! loop to get correct pgen new_pgen = 1.0_dp weights = init_semiStartWeight(csf_i, se, sw, negSwitches(se), & posSwitches(se), csf_i%B_real(se)) ! deal with the start and semi-start seperately if (csf_i%Occ_int(st) /= 1) then new_pgen = new_pgen * weight_funcs(st)%ptr(weights, & csf_i%B_real(st), negSwitches(st), posSwitches(st)) end if do j = st + 1, se - 1 if (csf_i%Occ_int(j) /= 1) cycle new_pgen = new_pgen * weight_funcs(j)%ptr(weights, & csf_i%B_real(j), negSwitches(j), posSwitches(j)) end do weights = weights%ptr ! and also with the semi-start if (csf_i%Occ_int(se) /= 1) then new_pgen = new_pgen * weight_funcs(se)%ptr(weights, & csf_i%B_real(se), negSwitches(se), posSwitches(se)) end if do j = se + 1, sw - 1 if (csf_i%Occ_int(j) /= 1) cycle new_pgen = new_pgen * weight_funcs(j)%ptr(weights, & csf_i%B_real(j), negSwitches(j), posSwitches(j)) end do if (t_trunc_guga_pgen .or. & (t_trunc_guga_pgen_noninits .and. .not. is_init_guga)) then if (new_pgen < trunc_guga_pgen) then new_pgen = 0.0_dp end if end if pgen = pgen + new_pgen * orb_pgen end if end if pgen = pgen / real(ElecPairs, dp) if (csf_i%stepvector(elecInd) == 3) pgen = pgen * 2.0_dp end subroutine calc_mixed_end_contr_pgen pure subroutine calc_mixed_end_contr_integral(ilut, csf_i, t, excitInfo, integral, & rdm_ind, rdm_mat) integer(n_int), intent(in) :: ilut(0:nifguga), t(0:nifguga) type(CSF_Info_t), intent(in) :: csf_i type(ExcitationInformation_t), intent(inout) :: excitInfo HElement_t(dp), intent(out) :: integral integer(int_rdm), intent(out), allocatable, optional :: rdm_ind(:) real(dp), intent(out), allocatable, optional :: rdm_mat(:) character(*), parameter :: this_routine = "calc_mixed_end_contr_integral" integer :: st, se, en, step, sw, elecInd, holeInd, i real(dp) :: top_cont, mat_ele, stay_mat, end_mat logical :: above_flag integer(int_rdm), allocatable :: tmp_rdm_ind(:) real(dp), allocatable :: tmp_rdm_mat(:) logical :: rdm_flag integer :: rdm_count, max_num_rdm if (present(rdm_ind) .or. present(rdm_mat)) then ASSERT(present(rdm_ind)) ASSERT(present(rdm_mat)) rdm_flag = .true. else rdm_flag = .false. end if ! do as much stuff as possible beforehand st = excitInfo%fullStart se = excitInfo%secondStart en = excitInfo%fullEnd if (excitInfo%typ == excit_type%fullstop_L_to_R) then elecInd = st holeInd = se else if (excitInfo%typ == excit_type%fullstop_R_to_L) then elecInd = se holeInd = st else call stop_all(this_routine, "should not be here!") end if integral = h_cast(0.0_dp) step = csf_i%stepvector(en) sw = findLastSwitch(ilut, t, se, en) if (rdm_flag) then max_num_rdm = (nSpatOrbs - sw + 1) allocate(tmp_rdm_ind(max_num_rdm), source=0_int_rdm) allocate(tmp_rdm_mat(max_num_rdm), source=0.0_dp) rdm_count = 0 end if if (en < nSpatOrbs) then select case (step) case (1) if (isOne(t, en)) then top_cont = -Root2 * sqrt((csf_i%B_real(en) + 2.0_dp) / & csf_i%B_real(en)) else top_cont = -Root2 / sqrt(csf_i%B_real(en) * (csf_i%B_real(en) + 2.0_dp)) end if case (2) if (isOne(t, en)) then top_cont = -Root2 / sqrt(csf_i%B_real(en) * (csf_i%B_real(en) + 2.0_dp)) else top_cont = Root2 * sqrt(csf_i%B_real(en) / & (csf_i%B_real(en) + 2.0_dp)) end if case default call stop_all(this_routine, "wrong stepvalues!") end select if (.not. near_zero(top_cont)) then above_flag = .false. mat_ele = 1.0_dp do i = en + 1, nSpatOrbs