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CP2K 2.4 (Revision 12889)
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Definition of mathematical constants and functions. More...
Variables | |
| INTEGER, parameter, public | maxfac = 30 |
| REAL(KIND=dp), dimension(0:maxfac), parameter, public | fac = (/ 0.10000000000000000000E+01_dp, 0.10000000000000000000E+01_dp, 0.20000000000000000000E+01_dp, 0.60000000000000000000E+01_dp, 0.24000000000000000000E+02_dp, 0.12000000000000000000E+03_dp, 0.72000000000000000000E+03_dp, 0.50400000000000000000E+04_dp, 0.40320000000000000000E+05_dp, 0.36288000000000000000E+06_dp, 0.36288000000000000000E+07_dp, 0.39916800000000000000E+08_dp, 0.47900160000000000000E+09_dp, 0.62270208000000000000E+10_dp, 0.87178291200000000000E+11_dp, 0.13076743680000000000E+13_dp, 0.20922789888000000000E+14_dp, 0.35568742809600000000E+15_dp, 0.64023737057280000000E+16_dp, 0.12164510040883200000E+18_dp, 0.24329020081766400000E+19_dp, 0.51090942171709440000E+20_dp, 0.11240007277776076800E+22_dp, 0.25852016738884976640E+23_dp, 0.62044840173323943936E+24_dp, 0.15511210043330985984E+26_dp, 0.40329146112660563558E+27_dp, 0.10888869450418352161E+29_dp, 0.30488834461171386050E+30_dp, 0.88417619937397019545E+31_dp, 0.26525285981219105864E+33_dp/) |
| REAL(KIND=dp), dimension(0:maxfac), parameter, public | ifac = (/ 0.10000000000000000000E+01_dp, 0.10000000000000000000E+01_dp, 0.50000000000000000000E+00_dp, 0.16666666666666666667E+00_dp, 0.41666666666666666667E-01_dp, 0.83333333333333333333E-02_dp, 0.13888888888888888889E-02_dp, 0.19841269841269841270E-03_dp, 0.24801587301587301587E-04_dp, 0.27557319223985890653E-05_dp, 0.27557319223985890653E-06_dp, 0.25052108385441718775E-07_dp, 0.20876756987868098979E-08_dp, 0.16059043836821614599E-09_dp, 0.11470745597729724714E-10_dp, 0.76471637318198164759E-12_dp, 0.47794773323873852974E-13_dp, 0.28114572543455207632E-14_dp, 0.15619206968586226462E-15_dp, 0.82206352466243297170E-17_dp, 0.41103176233121648585E-18_dp, 0.19572941063391261231E-19_dp, 0.88967913924505732867E-21_dp, 0.38681701706306840377E-22_dp, 0.16117375710961183490E-23_dp, 0.64469502843844733962E-25_dp, 0.24795962632247974601E-26_dp, 0.91836898637955461484E-28_dp, 0.32798892370698379102E-29_dp, 0.11309962886447716932E-30_dp, 0.37699876288159056439E-32_dp/) |
| REAL(KIND=dp), dimension(-1:2 *maxfac+1), parameter, public | dfac = (/ 0.10000000000000000000E+01_dp, 0.10000000000000000000E+01_dp, 0.10000000000000000000E+01_dp, 0.20000000000000000000E+01_dp, 0.30000000000000000000E+01_dp, 0.80000000000000000000E+01_dp, 0.15000000000000000000E+02_dp, 0.48000000000000000000E+02_dp, 0.10500000000000000000E+03_dp, 0.38400000000000000000E+03_dp, 0.94500000000000000000E+03_dp, 0.38400000000000000000E+04_dp, 0.10395000000000000000E+05_dp, 0.46080000000000000000E+05_dp, 0.13513500000000000000E+06_dp, 0.64512000000000000000E+06_dp, 0.20270250000000000000E+07_dp, 0.10321920000000000000E+08_dp, 0.34459425000000000000E+08_dp, 0.18579456000000000000E+09_dp, 0.65472907500000000000E+09_dp, 0.37158912000000000000E+10_dp, 0.13749310575000000000E+11_dp, 0.81749606400000000000E+11_dp, 0.31623414322500000000E+12_dp, 0.19619905536000000000E+13_dp, 0.79058535806250000000E+13_dp, 0.51011754393600000000E+14_dp, 0.21345804667687500000E+15_dp, 0.14283291230208000000E+16_dp, 0.61902833536293750000E+16_dp, 0.42849873690624000000E+17_dp, 0.19189878396251062500E+18_dp, 0.13711959580999680000E+19_dp, 0.63326598707628506250E+19_dp, 0.46620662575398912000E+20_dp, 0.22164309547669977187E+21_dp, 0.16783438527143608320E+22_dp, 0.82007945326378915594E+22_dp, 0.63777066403145711616E+23_dp, 0.31983098677287777082E+24_dp, 0.25510826561258284646E+25_dp, 0.13113070457687988603E+26_dp, 0.10714547155728479551E+27_dp, 0.56386202968058350995E+27_dp, 0.47144007485205310027E+28_dp, 0.25373791335626257948E+29_dp, 0.21686243443194442612E+30_dp, 0.11925681927744341235E+31_dp, 0.10409396852733332454E+32_dp, 0.58435841445947272053E+32_dp, 0.52046984263666662269E+33_dp, 0.29802279137433108747E+34_dp, 0.27064431817106664380E+35_dp, 0.15795207942839547636E+36_dp, 0.14614793181237598765E+37_dp, 0.86873643685617511998E+37_dp, 0.81842841814930553085E+38_dp, 0.49517976900801981839E+39_dp, 0.47468848252659720789E+40_dp, 0.29215606371473169285E+41_dp, 0.28481308951595832474E+42_dp, 0.17821519886598633264E+43_dp/) |
| REAL(KIND=dp), dimension(0:maxfac), parameter, public | gamma0 = (/ 0.00000000000000000000E+00_dp, 0.10000000000000000000E+01_dp, 0.10000000000000000000E+01_dp, 0.20000000000000000000E+01_dp, 0.60000000000000000000E+01_dp, 0.24000000000000000000E+02_dp, 0.12000000000000000000E+03_dp, 0.72000000000000000000E+03_dp, 0.50400000000000000000E+04_dp, 0.40320000000000000000E+05_dp, 0.36288000000000000000E+06_dp, 0.36288000000000000000E+07_dp, 0.39916800000000000000E+08_dp, 0.47900160000000000000E+09_dp, 0.62270208000000000000E+10_dp, 0.87178291200000000000E+11_dp, 0.13076743680000000000E+13_dp, 0.20922789888000000000E+14_dp, 0.35568742809600000000E+15_dp, 0.64023737057280000000E+16_dp, 0.12164510040883200000E+18_dp, 0.24329020081766400000E+19_dp, 0.51090942171709440000E+20_dp, 0.11240007277776076800E+22_dp, 0.25852016738884976640E+23_dp, 0.62044840173323943936E+24_dp, 0.15511210043330985984E+26_dp, 0.40329146112660563558E+27_dp, 0.10888869450418352161E+29_dp, 0.30488834461171386050E+30_dp, 0.88417619937397019545E+31_dp/) |
| REAL(KIND=dp), dimension(0:maxfac), parameter, public | gamma1 = (/ 0.17724538509055160273E+01_dp, 0.88622692545275801365E+00_dp, 0.13293403881791370205E+01_dp, 0.33233509704478425512E+01_dp, 0.11631728396567448929E+02_dp, 0.52342777784553520181E+02_dp, 0.28788527781504436100E+03_dp, 0.18712543057977883465E+04_dp, 0.14034407293483412599E+05_dp, 0.11929246199460900709E+06_dp, 0.11332783889487855673E+07_dp, 0.11899423083962248457E+08_dp, 0.13684336546556585726E+09_dp, 0.17105420683195732157E+10_dp, 0.23092317922314238412E+11_dp, 0.33483860987355645697E+12_dp, 0.51899984530401250831E+13_dp, 0.85634974475162063871E+14_dp, 0.14986120533153361177E+16_dp, 0.27724322986333718178E+17_dp, 0.54062429823350750447E+18_dp, 0.11082798113786903842E+20_dp, 0.23828015944641843260E+21_dp, 0.53613035875444147334E+22_dp, 0.12599063430729374624E+24_dp, 0.30867705405286967828E+25_dp, 0.78712648783481767961E+26_dp, 0.20858851927622668510E+28_dp, 0.57361842800962338401E+29_dp, 0.16348125198274266444E+31_dp, 0.48226969334909086011E+32_dp/) |
| REAL(KIND=dp), parameter, public | pi = 3.14159265358979323846264338_dp |
| REAL(KIND=dp), parameter, public | pio2 = 1.57079632679489661923132169_dp |
| REAL(KIND=dp), parameter, public | twopi = 6.28318530717958647692528677_dp |
| REAL(KIND=dp), parameter, public | fourpi = 12.56637061435917295385057353_dp |
| REAL(KIND=dp), parameter, public | rootpi = 1.77245385090551602729816748_dp |
| REAL(KIND=dp), parameter, public | oorootpi = 0.56418958354775628694807945_dp |
| REAL(KIND=dp), parameter, public | euler = 0.57721566490153286060651209_dp |
| REAL(KIND=dp), parameter, public | zero = 0.0_dp |
| REAL(KIND=dp), parameter, public | half = 0.5_dp |
| REAL(KIND=dp), parameter, public | one = 1.0_dp |
| REAL(KIND=dp), parameter, public | sqrthalf = 0.70710678118654752440084436_dp |
| REAL(KIND=dp), parameter, public | sqrt2 = 1.41421356237309504880168872_dp |
| REAL(KIND=dp), parameter, public | sqrt3 = 1.73205080756887729352744634_dp |
| REAL(KIND=dp), parameter, public | sqrt5 = 2.23606797749978969640917367_dp |
| REAL(KIND=dp), parameter, public | sqrt7 = 2.64575131106459059050161575_dp |
| REAL(KIND=dp), parameter, public | sqrt15 = 3.87298334620741688517926540_dp |
| REAL(KIND=dp), parameter, public | sqrt21 = 4.58257569495584000658804719_dp |
| REAL(KIND=dp), parameter, public | sqrt35 = 5.91607978309961604256732829_dp |
| REAL(KIND=dp), parameter, public | sqrt105 = 10.24695076595959838322103868_dp |
| REAL(KIND=dp), parameter, public | degree = 180.0_dp/pi |
| REAL(KIND=dp), parameter, public | radians = one/degree |
| COMPLEX(KIND=dp), parameter, public | gaussi = (0.0_dp, 1.0_dp) |
Definition of mathematical constants and functions.
| REAL(KIND=dp),parameter,public mathconstants::degree = 180.0_dp/pi |
Definition at line 137 of file mathconstants.f90.
Referenced by cell_types::get_cell(), cell_types::get_cell_param(), cell_types::plane_distance(), and particle_types::write_structure_data().
| REAL(KIND=dp),dimension (-1:2*maxfac+1),parameter,public mathconstants::dfac = (/ 0.10000000000000000000E+01_dp, 0.10000000000000000000E+01_dp, 0.10000000000000000000E+01_dp, 0.20000000000000000000E+01_dp, 0.30000000000000000000E+01_dp, 0.80000000000000000000E+01_dp, 0.15000000000000000000E+02_dp, 0.48000000000000000000E+02_dp, 0.10500000000000000000E+03_dp, 0.38400000000000000000E+03_dp, 0.94500000000000000000E+03_dp, 0.38400000000000000000E+04_dp, 0.10395000000000000000E+05_dp, 0.46080000000000000000E+05_dp, 0.13513500000000000000E+06_dp, 0.64512000000000000000E+06_dp, 0.20270250000000000000E+07_dp, 0.10321920000000000000E+08_dp, 0.34459425000000000000E+08_dp, 0.18579456000000000000E+09_dp, 0.65472907500000000000E+09_dp, 0.37158912000000000000E+10_dp, 0.13749310575000000000E+11_dp, 0.81749606400000000000E+11_dp, 0.31623414322500000000E+12_dp, 0.19619905536000000000E+13_dp, 0.79058535806250000000E+13_dp, 0.51011754393600000000E+14_dp, 0.21345804667687500000E+15_dp, 0.14283291230208000000E+16_dp, 0.61902833536293750000E+16_dp, 0.42849873690624000000E+17_dp, 0.19189878396251062500E+18_dp, 0.13711959580999680000E+19_dp, 0.63326598707628506250E+19_dp, 0.46620662575398912000E+20_dp, 0.22164309547669977187E+21_dp, 0.16783438527143608320E+22_dp, 0.82007945326378915594E+22_dp, 0.63777066403145711616E+23_dp, 0.31983098677287777082E+24_dp, 0.25510826561258284646E+25_dp, 0.13113070457687988603E+26_dp, 0.10714547155728479551E+27_dp, 0.56386202968058350995E+27_dp, 0.47144007485205310027E+28_dp, 0.25373791335626257948E+29_dp, 0.21686243443194442612E+30_dp, 0.11925681927744341235E+31_dp, 0.10409396852733332454E+32_dp, 0.58435841445947272053E+32_dp, 0.52046984263666662269E+33_dp, 0.29802279137433108747E+34_dp, 0.27064431817106664380E+35_dp, 0.15795207942839547636E+36_dp, 0.14614793181237598765E+37_dp, 0.86873643685617511998E+37_dp, 0.81842841814930553085E+38_dp, 0.49517976900801981839E+39_dp, 0.47468848252659720789E+40_dp, 0.29215606371473169285E+41_dp, 0.28481308951595832474E+42_dp, 0.17821519886598633264E+43_dp/) |
Definition at line 59 of file mathconstants.f90.
Referenced by atom_energy::atom_response_basis(), lri_environment_types::basis_ovlp(), qs_oce_methods::build_oce_block(), paw_proj_set_types::build_projector(), lri_environment_types::build_projector_basis(), scptb_ks_matrix::calc_norm(), qs_rho0_methods::calculate_rho0_atom(), qs_collocate_density::calculate_scp_charge(), ai_onecenter::cgau(), orbital_transformation_matrices::create_spherical_harmonics(), spherical_harmonics::dlegendre(), qs_util::gaussint_sph(), qs_geminals::geminal_charge(), basis_set_types::init_norm_cgf_orb(), qs_integrate_potential::integrate_scp_rspace(), qs_rho0_ggrid::integrate_vhg0_rspace(), atom_utils::potential_analytic(), atom_types::read_basis_set(), scptb_ks_matrix::scp_coulomb(), ai_onecenter::sg_coulomb(), ai_onecenter::sg_exchange(), ai_onecenter::sg_kinetic(), ai_onecenter::sg_overlap(), qs_util::transform_c2s(), qs_util::transform_s2c(), ai_onecenter::vgau(), whittaker::whittaker_c0(), and whittaker::whittaker_c0a().
| REAL(KIND=dp),parameter,public mathconstants::euler = 0.57721566490153286060651209_dp |
Definition at line 117 of file mathconstants.f90.
Referenced by mathlib::ei(), and xc_xpbe_hole_t_c_lr::xpbe_hole_t_c_lr_lda_calc_2().
| REAL(KIND=dp),dimension (0:maxfac),parameter,public mathconstants::fac = (/ 0.10000000000000000000E+01_dp, 0.10000000000000000000E+01_dp, 0.20000000000000000000E+01_dp, 0.60000000000000000000E+01_dp, 0.24000000000000000000E+02_dp, 0.12000000000000000000E+03_dp, 0.72000000000000000000E+03_dp, 0.50400000000000000000E+04_dp, 0.40320000000000000000E+05_dp, 0.36288000000000000000E+06_dp, 0.36288000000000000000E+07_dp, 0.39916800000000000000E+08_dp, 0.47900160000000000000E+09_dp, 0.62270208000000000000E+10_dp, 0.87178291200000000000E+11_dp, 0.13076743680000000000E+13_dp, 0.20922789888000000000E+14_dp, 0.35568742809600000000E+15_dp, 0.64023737057280000000E+16_dp, 0.12164510040883200000E+18_dp, 0.24329020081766400000E+19_dp, 0.51090942171709440000E+20_dp, 0.11240007277776076800E+22_dp, 0.25852016738884976640E+23_dp, 0.62044840173323943936E+24_dp, 0.15511210043330985984E+26_dp, 0.40329146112660563558E+27_dp, 0.10888869450418352161E+29_dp, 0.30488834461171386050E+30_dp, 0.88417619937397019545E+31_dp, 0.26525285981219105864E+33_dp/) |
Definition at line 35 of file mathconstants.f90.
Referenced by semi_empirical_par_utils::amn_l_low(), atom_fit::atom_fit_basis(), bessel_lib::bessel0(), ai_geminals_utils::choose(), rt_matrix_exp::exp_pade_full_complex(), rt_matrix_exp::exp_pade_only_imaginary(), rt_matrix_exp::exp_pade_real(), fp_methods::fp_eval(), qs_util::gaussint_sph(), rt_matrix_exp::get_nsquare_norder(), integrate_general_opt(), hfx_derivatives::prefetch_density_matrix(), colvar_methods::qparm_colvar(), semi_empirical_par_utils::sc_param_low(), hfx_energy_potential::update_fock_matrix(), hfx_derivatives::update_forces(), and qs_electric_field_gradient::vlimit_atom().
| REAL(KIND=dp),parameter,public mathconstants::fourpi = 12.56637061435917295385057353_dp |
Definition at line 111 of file mathconstants.f90.
Referenced by atom_xc::calculate_atom_vxc_lda(), atom_xc::calculate_atom_vxc_lsd(), qs_rho0_types::calculate_g0(), qs_rho_atom_methods::calculate_rho_atom(), qs_local_rho_types::calculate_rhoz(), hartree_local_methods::calculate_Vh_1center(), cp_ddapc_methods::ddapc_eval_gfunc(), qs_dftb_coulomb::dftb_spme_evaluate(), qs_linres_epr_utils::epr_env_init(), cp_ddapc_forces::ewald_ddapc_force(), cp_ddapc_methods::ewald_ddapc_pot(), ewalds::ewald_evaluate(), ewalds_multipole::ewald_multipole_LR(), semi_empirical_int_gks::makeCoulE(), semi_empirical_int_gks::makeCoulE0(), semi_empirical_int_gks::makedCoulE(), mt_util::MTin_create_screen_fn(), pme::pme_evaluate(), ps_wavelet_util::PSolver(), pw_poisson_types::pw_green_create(), pw_poisson_methods::pw_poisson_solve(), qs_epr_hyp::qs_epr_hyp_calc(), spme::spme_evaluate(), qs_util::transform_c2s(), qs_util::transform_s2c(), and hartree_local_methods::Vh_1c_gg_integrals().
| REAL(KIND=dp),dimension (0:maxfac),parameter,public mathconstants::gamma0 = (/ 0.00000000000000000000E+00_dp, 0.10000000000000000000E+01_dp, 0.10000000000000000000E+01_dp, 0.20000000000000000000E+01_dp, 0.60000000000000000000E+01_dp, 0.24000000000000000000E+02_dp, 0.12000000000000000000E+03_dp, 0.72000000000000000000E+03_dp, 0.50400000000000000000E+04_dp, 0.40320000000000000000E+05_dp, 0.36288000000000000000E+06_dp, 0.36288000000000000000E+07_dp, 0.39916800000000000000E+08_dp, 0.47900160000000000000E+09_dp, 0.62270208000000000000E+10_dp, 0.87178291200000000000E+11_dp, 0.13076743680000000000E+13_dp, 0.20922789888000000000E+14_dp, 0.35568742809600000000E+15_dp, 0.64023737057280000000E+16_dp, 0.12164510040883200000E+18_dp, 0.24329020081766400000E+19_dp, 0.51090942171709440000E+20_dp, 0.11240007277776076800E+22_dp, 0.25852016738884976640E+23_dp, 0.62044840173323943936E+24_dp, 0.15511210043330985984E+26_dp, 0.40329146112660563558E+27_dp, 0.10888869450418352161E+29_dp, 0.30488834461171386050E+30_dp, 0.88417619937397019545E+31_dp/) |
Definition at line 81 of file mathconstants.f90.
| REAL(KIND=dp),dimension (0:maxfac),parameter,public mathconstants::gamma1 = (/ 0.17724538509055160273E+01_dp, 0.88622692545275801365E+00_dp, 0.13293403881791370205E+01_dp, 0.33233509704478425512E+01_dp, 0.11631728396567448929E+02_dp, 0.52342777784553520181E+02_dp, 0.28788527781504436100E+03_dp, 0.18712543057977883465E+04_dp, 0.14034407293483412599E+05_dp, 0.11929246199460900709E+06_dp, 0.11332783889487855673E+07_dp, 0.11899423083962248457E+08_dp, 0.13684336546556585726E+09_dp, 0.17105420683195732157E+10_dp, 0.23092317922314238412E+11_dp, 0.33483860987355645697E+12_dp, 0.51899984530401250831E+13_dp, 0.85634974475162063871E+14_dp, 0.14986120533153361177E+16_dp, 0.27724322986333718178E+17_dp, 0.54062429823350750447E+18_dp, 0.11082798113786903842E+20_dp, 0.23828015944641843260E+21_dp, 0.53613035875444147334E+22_dp, 0.12599063430729374624E+24_dp, 0.30867705405286967828E+25_dp, 0.78712648783481767961E+26_dp, 0.20858851927622668510E+28_dp, 0.57361842800962338401E+29_dp, 0.16348125198274266444E+31_dp, 0.48226969334909086011E+32_dp/) |
Definition at line 93 of file mathconstants.f90.
Referenced by atom_operators::atom_ppint_setup().
| COMPLEX(KIND=dp),parameter,public mathconstants::gaussi = (0.0_dp, 1.0_dp) |
Definition at line 140 of file mathconstants.f90.
Referenced by qs_linres_nmr_shift::gsumr(), and qs_linres_nmr_epr_common_utils::mult_G_ov_G2_grid().
| REAL(KIND=dp),parameter,public mathconstants::half = 0.5_dp |
Definition at line 121 of file mathconstants.f90.
| REAL(KIND=dp),dimension (0:maxfac),parameter,public mathconstants::ifac = (/ 0.10000000000000000000E+01_dp, 0.10000000000000000000E+01_dp, 0.50000000000000000000E+00_dp, 0.16666666666666666667E+00_dp, 0.41666666666666666667E-01_dp, 0.83333333333333333333E-02_dp, 0.13888888888888888889E-02_dp, 0.19841269841269841270E-03_dp, 0.24801587301587301587E-04_dp, 0.27557319223985890653E-05_dp, 0.27557319223985890653E-06_dp, 0.25052108385441718775E-07_dp, 0.20876756987868098979E-08_dp, 0.16059043836821614599E-09_dp, 0.11470745597729724714E-10_dp, 0.76471637318198164759E-12_dp, 0.47794773323873852974E-13_dp, 0.28114572543455207632E-14_dp, 0.15619206968586226462E-15_dp, 0.82206352466243297170E-17_dp, 0.41103176233121648585E-18_dp, 0.19572941063391261231E-19_dp, 0.88967913924505732867E-21_dp, 0.38681701706306840377E-22_dp, 0.16117375710961183490E-23_dp, 0.64469502843844733962E-25_dp, 0.24795962632247974601E-26_dp, 0.91836898637955461484E-28_dp, 0.32798892370698379102E-29_dp, 0.11309962886447716932E-30_dp, 0.37699876288159056439E-32_dp/) |
Definition at line 47 of file mathconstants.f90.
Referenced by gamma::fgamma_0(), gamma::fgamma_1(), iterate_matrix::matrix_exponential(), and dm_ls_scf_curvy::update_p_exp().
| INTEGER,parameter,public mathconstants::maxfac = 30 |
Definition at line 34 of file mathconstants.f90.
| REAL(KIND=dp),parameter,public mathconstants::one = 1.0_dp |
Definition at line 121 of file mathconstants.f90.
| REAL(KIND=dp),parameter,public mathconstants::oorootpi = 0.56418958354775628694807945_dp |
Definition at line 113 of file mathconstants.f90.
Referenced by fist_nonbond_force::bonded_correct_gaussian(), qs_core_energies::calculate_ecore_overlap(), and xc_adiabatic_methods::rescale_MCY3_pade().
| REAL(KIND=dp),parameter,public mathconstants::pi = 3.14159265358979323846264338_dp |
Definition at line 108 of file mathconstants.f90.
Referenced by qs_operators_ao::ang_mom(), ai_angmom::angmom(), atom_output::atom_print_potential(), atom_output::atom_write_pseudo_param(), molsym::axsym(), xc_b97::b97_lda_calc(), xc_b97::b97_lsd_calc(), molsym::build_symequ_list(), xc_pot_saop::calc_ecpbe_r(), xc_pot_saop::calc_ecpbe_u(), xc_pot_saop::calc_expbe_r(), qmmm_image_charge::calc_image_coeff_gaussalgorithm(), qmmm_image_charge::calc_image_coeff_iterative(), qs_resp::calc_resp_matrix_periodic(), rpa_ri_gpw::calc_scaling_factor(), xc_functionals_utilities::calc_wave_vector(), qs_dispersion_nonloc::calculate_dispersion_nonloc(), molsym::caxis(), cg_test::clebsch_gordon_test(), rpa_ri_gpw::clenshaw_curtius_quad(), dm_ls_chebyshev::compute_chebyshev(), ai_moments::cossin(), ai_coulomb::coulomb2(), ai_coulomb::coulomb2_new(), ai_coulomb::coulomb3(), qs_grid_atom::create_grid_atom(), ai_elec_field::efg(), cp_ddapc_types::eval_lg(), eval_transc_func(), ewald_pw_types::ewald_pw_init(), xc_xwpbe::exer(), ai_fermi_contact::fermi_contact(), mc_misc::final_mc_write(), ai_geminals::gemnorm(), qs_localization_methods::get_angle(), cg_utils::get_conjugate_direction(), qs_dispersion_nonloc::get_potential(), qs_dispersion_nonloc::get_q0_on_grid_eo_rvv10(), qs_dispersion_nonloc::get_q0_on_grid_eo_vdw(), qs_dispersion_nonloc::get_q0_on_grid_rvv10(), qs_dispersion_nonloc::get_q0_on_grid_vdw(), xc_hcth::hcth_lda_calc(), ai_geminals_debug::init_grs(), ai_eri_debug::init_os(), physcon::init_physcon(), qs_loc_utils::jacobi_rotation_pipek(), xc_ke_gga::ke_gga_init(), dm_ls_chebyshev::kernel(), qs_operators_ao::lin_mom(), xc_lyp_adiabatic::lyp_adiabatic_lda_calc(), xc_lyp_adiabatic::lyp_adiabatic_lsd_calc(), xc_lyp::lyp_lda_calc(), xc_lyp::lyp_lsd_calc(), efield_utils::make_field(), mc_moves::mc_avbmc_move(), mc_ensembles::mc_compute_virial(), mc_move_control::mc_move_update(), cp_ddapc_util::modify_hartree_pot(), ai_moments::moment(), pint_normalmode::normalmode_env_create(), ai_overlap_new::overlap(), ai_overlap3::overlap3(), ai_overlap3::overlap3_old(), xc_pbe::pbe_lda_calc(), xc_pbe::pbe_lsd_calc(), qmmm_image_charge::print_image_coefficients(), qs_resp::print_pot_from_resp_charges(), ai_spin_orbit::pso(), qs_dftb_parameters::qs_dftb_param_init(), qs_dispersion_nonloc::qs_dispersion_nonloc_init(), qs_scf_post_gpw::qs_elf_calc(), qs_grid_atom::radial_grid(), mc_types::read_mc_section(), cp_ddapc_util::restraint_functional_potential(), mc_coordinates::rotate_molecule(), cg_utils::rotmin_2pnt(), molsym::saxis(), xc_tfw::tfw_init(), xc_thomas_fermi::thomas_fermi_init(), xc_tpss::tpss_lda_calc(), xc_tpss::tpss_lsd_calc(), vibrational_analysis::vb_anal(), ai_verfc::verfc(), ai_geminals::vrr(), qs_scf_post_gpw::write_mo_free_results(), xc_xbecke_roussel::x_br_lsd_y_gt_0(), xc_xbecke_roussel::x_br_lsd_y_gt_0_cutoff(), xc_xbecke_roussel::x_br_lsd_y_gt_0_cutoff_R_gt_b(), xc_xbecke_roussel::x_br_lsd_y_gt_0_cutoff_R_lte_b(), xc_xbecke_roussel::x_br_lsd_y_lte_0(), xc_xbecke_roussel::x_br_lsd_y_lte_0_cutoff(), xc_xbecke_roussel::x_br_lsd_y_lte_0_cutoff_R_gt_b(), xc_xbecke_roussel::x_br_lsd_y_lte_0_cutoff_R_lte_b(), xc_xalpha::xalpha_init(), xc_xbecke88_lr_adiabatic::xb88_lr_adiabatic_lda_calc(), xc_xbecke88_lr_adiabatic::xb88_lr_adiabatic_lsd_calc(), xc_xbecke88_long_range::xb88_lr_lda_calc(), xc_xbecke88_long_range::xb88_lr_lsd_calc(), xc_xbecke_roussel::xbecke_roussel_lda_calc(), xc_xbecke_roussel::xbecke_roussel_lsd_calc(), xc_xbr_pbe_lda_hole_t_c_lr::xbr_pbe_lda_hole_tc_lr_lda_calc(), xc_xbr_pbe_lda_hole_t_c_lr::xbr_pbe_lda_hole_tc_lr_lsd_calc(), xc_exchange_gga::xgga_init(), xc_xlda_hole_t_c_lr::xlda_hole_t_c_lr_lda_calc_0(), xc_xwpbe::xwpbe_lda_calc(), xc_xwpbe::xwpbe_lda_calc_0(), xc_xwpbe::xwpbe_lda_calc_01(), xc_xwpbe::xwpbe_lda_calc_1(), xc_xwpbe::xwpbe_lda_calc_2(), xc_xwpbe::xwpbe_lda_calc_3(), xc_xwpbe::xwpbe_lda_calc_4(), and xc_xwpbe::xwpbe_lsd_calc().
| REAL(KIND=dp),parameter,public mathconstants::pio2 = 1.57079632679489661923132169_dp |
Definition at line 109 of file mathconstants.f90.
| REAL(KIND=dp),parameter,public mathconstants::radians = one/degree |
Definition at line 137 of file mathconstants.f90.
Referenced by cp_units::cp_basic_unit_to_cp2k().
| REAL(KIND=dp),parameter,public mathconstants::rootpi = 1.77245385090551602729816748_dp |
Definition at line 112 of file mathconstants.f90.
Referenced by qs_linres_epr_nablavks::epr_nablavks(), qmmm_elpot::qmmm_potential_init(), qmmm_gaussian_input::read_mm_potential(), and qmmm_gaussian_input::set_mm_potential_erf().
| REAL(KIND=dp),parameter,public mathconstants::sqrt105 = 10.24695076595959838322103868_dp |
Definition at line 125 of file mathconstants.f90.
| REAL(KIND=dp),parameter,public mathconstants::sqrt15 = 3.87298334620741688517926540_dp |
Definition at line 125 of file mathconstants.f90.
| REAL(KIND=dp),parameter,public mathconstants::sqrt2 = 1.41421356237309504880168872_dp |
Definition at line 125 of file mathconstants.f90.
| REAL(KIND=dp),parameter,public mathconstants::sqrt21 = 4.58257569495584000658804719_dp |
Definition at line 125 of file mathconstants.f90.
| REAL(KIND=dp),parameter,public mathconstants::sqrt3 = 1.73205080756887729352744634_dp |
Definition at line 125 of file mathconstants.f90.
Referenced by cell_opt_utils::get_dg_dh().
| REAL(KIND=dp),parameter,public mathconstants::sqrt35 = 5.91607978309961604256732829_dp |
Definition at line 125 of file mathconstants.f90.
| REAL(KIND=dp),parameter,public mathconstants::sqrt5 = 2.23606797749978969640917367_dp |
Definition at line 125 of file mathconstants.f90.
| REAL(KIND=dp),parameter,public mathconstants::sqrt7 = 2.64575131106459059050161575_dp |
Definition at line 125 of file mathconstants.f90.
| REAL(KIND=dp),parameter,public mathconstants::sqrthalf = 0.70710678118654752440084436_dp |
Definition at line 125 of file mathconstants.f90.
Referenced by force_fields_all::force_field_pack_eicut().
| REAL(KIND=dp),parameter,public mathconstants::twopi = 6.28318530717958647692528677_dp |
Definition at line 110 of file mathconstants.f90.
Referenced by rt_propagation::apply_delta_pulse(), rt_propagation::apply_delta_pulse_periodic(), powell::bigden(), powell::biglag(), qs_dispersion_pairpot::calculate_dispersion_pairpot(), qs_loc_methods::centers_spreads_berry(), qs_linres_current::current_build_current(), qs_scf_post_dftb::dftb_dipole(), fist_force::fist_dipole(), helium_methods::helium_create(), pint_methods::pint_create(), pw_grid_info::pw_find_cutoff(), pw_grids::pw_grid_assign(), pw_grids::pw_grid_change(), pw_grids::pw_grid_count(), pw_grid_info::pw_grid_n_from_cutoff(), pw_spline_utils::pw_nn_smear_g(), pw_spline_utils::pw_spline2_deriv_g(), pw_spline_utils::pw_spline2_evaluate_values_g(), pw_spline_utils::pw_spline2_interpolate_values_g(), pw_spline_utils::pw_spline3_deriv_g(), pw_spline_utils::pw_spline3_evaluate_values_g(), pw_spline_utils::pw_spline3_interpolate_values_g(), qs_efield_berry::qs_efield_integrals(), qs_efield_berry::qs_efield_mo_derivatives(), qs_moments::qs_moment_berry_phase(), xas_methods::spectrum_dip_len(), structure_factors::structure_factor_evaluate(), powell::trsapp(), qs_loc_molecules::wfc_to_molecule(), and xray_diffraction::xray_diffraction_spectrum().
| REAL(KIND=dp),parameter,public mathconstants::zero = 0.0_dp |
Definition at line 121 of file mathconstants.f90.
Referenced by md_conserved_quantities::get_part_ke(), rt_propagation_utils::get_restart_wfn(), mp2_direct_method::transform_occupied_orbitals_second(), and mp2_direct_method::transform_occupied_orbitals_second_big().
1.7.3