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Searched refs:rate_exact (Results 1 – 21 of 21) sorted by relevance

/dports/science/antioch/antioch-0.4.0-156-g90ffa43/test/
H A Dphotochemical_rate_unit.C50 bool is_rate_bad(const Scalar & rate_exact, const Scalar & rate) in is_rate_bad() argument
55 if( std::abs( (rate - rate_exact)/rate_exact ) > tol ) in is_rate_bad()
60 << "rate_exact = " << rate_exact << std::endl in is_rate_bad()
61 << "relative error = " << std::abs(rate_exact - rate)/rate_exact << std::endl in is_rate_bad()
118 Scalar rate_exact(0); in tester()
122 rate_exact += sigma_rescaled[il] * hv_irr[il] * (hv_lambda[il+1] - hv_lambda[il]); in tester()
125 bool return_flag = is_rate_bad(rate_exact,rate); in tester()
133 Antioch::set_zero(rate_exact); in tester()
141 return_flag = is_rate_bad(rate_exact,rate) || return_flag; in tester()
149 Antioch::set_zero(rate_exact); in tester()
[all …]
H A Dconstant_rate_vec_unit.C69 int check_rate_and_derivative(const PairScalars & rate_exact, const PairScalars & derive_exact, in check_rate_and_derivative() argument
81 if( abs( (rate[2*tuple] - rate_exact[2*tuple])/rate_exact[2*tuple] ) > tol ) in check_rate_and_derivative()
87 << "rate_exact = " << rate_exact[2*tuple] << std::endl in check_rate_and_derivative()
88 …<< "relative difference = " << abs( (rate[2*tuple] - rate_exact[2*tuple])/rate_exact[2*tuple] ) <… in check_rate_and_derivative()
93 if( abs( (rate[2*tuple+1] - rate_exact[2*tuple+1])/rate_exact[2*tuple+1] ) > tol ) in check_rate_and_derivative()
99 << "rate_exact = " << rate_exact[2*tuple+1] << std::endl in check_rate_and_derivative()
100 …<< "relative difference = " << abs( (rate[2*tuple] - rate_exact[2*tuple+1])/rate_exact[2*tuple+1]… in check_rate_and_derivative()
147 PairScalars rate_exact = example; in vectester() local
153 rate_exact[2*tuple] = Cf; in vectester()
154 rate_exact[2*tuple+1] = Cf; in vectester()
[all …]
H A Dberthelot_rate_vec_unit.C68 int check_rate_and_derivative(const PairScalars & rate_exact, const PairScalars & derive_exact, in check_rate_and_derivative() argument
80 if( abs( (rate[2*tuple] - rate_exact[2*tuple])/rate_exact[2*tuple] ) > tol ) in check_rate_and_derivative()
86 << "rate_exact = " << rate_exact[2*tuple] << std::endl in check_rate_and_derivative()
87 …<< "relative difference = " << abs( (rate[2*tuple] - rate_exact[2*tuple])/rate_exact[2*tuple] ) <… in check_rate_and_derivative()
92 if( abs( (rate[2*tuple+1] - rate_exact[2*tuple+1])/rate_exact[2*tuple+1] ) > tol ) in check_rate_and_derivative()
98 << "rate_exact = " << rate_exact[2*tuple+1] << std::endl in check_rate_and_derivative()
99 …<< "relative difference = " << abs( (rate[2*tuple] - rate_exact[2*tuple+1])/rate_exact[2*tuple+1]… in check_rate_and_derivative()
148 PairScalars rate_exact = example; in vectester() local
154 rate_exact[2*tuple] = Cf*exp(D*1500.1); in vectester()
155 rate_exact[2*tuple+1] = Cf*exp(D*1600.1); in vectester()
[all …]
H A Dhercourtessen_rate_vec_unit.C69 int check_rate_and_derivative(const PairScalars & rate_exact, const PairScalars & derive_exact, in check_rate_and_derivative() argument
81 if( abs( (rate[2*tuple] - rate_exact[2*tuple])/rate_exact[2*tuple] ) > tol ) in check_rate_and_derivative()
87 << "rate_exact = " << rate_exact[2*tuple] << std::endl in check_rate_and_derivative()
88 …<< "relative difference = " << abs( (rate[2*tuple] - rate_exact[2*tuple])/rate_exact[2*tuple] ) <… in check_rate_and_derivative()
93 if( abs( (rate[2*tuple+1] - rate_exact[2*tuple+1])/rate_exact[2*tuple+1] ) > tol ) in check_rate_and_derivative()
99 << "rate_exact = " << rate_exact[2*tuple+1] << std::endl in check_rate_and_derivative()
100 …<< "relative difference = " << abs( (rate[2*tuple] - rate_exact[2*tuple+1])/rate_exact[2*tuple+1]… in check_rate_and_derivative()
149 PairScalars rate_exact = example; in vectester() local
155 rate_exact[2*tuple] = Cf*pow(Scalar(1500.1),eta); in vectester()
156 rate_exact[2*tuple+1] = Cf*pow(Scalar(1600.1),eta); in vectester()
[all …]
H A Dconstant_rate_unit.C34 int check_rate_and_derivative(const Scalar & rate_exact, const Scalar & derive_exact, in check_rate_and_derivative() argument
42 if( abs( (rate - rate_exact)/rate_exact ) > tol ) in check_rate_and_derivative()
48 << "rate_exact = " << rate_exact << std::endl in check_rate_and_derivative()
49 << "relative difference = " << abs( (rate - rate_exact)/rate_exact ) << std::endl in check_rate_and_derivative()
78 const Scalar rate_exact = Cf; in test_values() local
86 … return_flag = check_rate_and_derivative(rate_exact,derive_exact,rate,deriveRate,T) || return_flag; in test_values()
90 … return_flag = check_rate_and_derivative(rate_exact,derive_exact,rate,deriveRate,T) || return_flag; in test_values()
96 … return_flag = check_rate_and_derivative(rate_exact,derive_exact,rate,deriveRate,T) || return_flag; in test_values()
100 … return_flag = check_rate_and_derivative(rate_exact,derive_exact,rate,deriveRate,T) || return_flag; in test_values()
H A Dberthelot_rate_unit.C34 int check_rate_and_derivative(const Scalar & rate_exact, const Scalar & derive_exact, in check_rate_and_derivative() argument
42 if( abs( (rate - rate_exact)/rate_exact ) > tol ) in check_rate_and_derivative()
48 << "rate_exact = " << rate_exact << std::endl in check_rate_and_derivative()
49 << "relative difference = " << abs( (rate - rate_exact)/rate_exact ) << std::endl in check_rate_and_derivative()
79 const Scalar rate_exact = Cf*exp(D*T); in test_values() local
87 … return_flag = check_rate_and_derivative(rate_exact,derive_exact,rate,deriveRate,T) || return_flag; in test_values()
91 … return_flag = check_rate_and_derivative(rate_exact,derive_exact,rate,deriveRate,T) || return_flag; in test_values()
97 … return_flag = check_rate_and_derivative(rate_exact,derive_exact,rate,deriveRate,T) || return_flag; in test_values()
101 … return_flag = check_rate_and_derivative(rate_exact,derive_exact,rate,deriveRate,T) || return_flag; in test_values()
H A Delementary_process_unit.C68 Scalar rate_exact; in tester() local
78 rate_exact = Cf * pow(T,beta); in tester()
86 rate_exact = Cf * exp(D*T); in tester()
94 rate_exact = Cf * exp(-Ea/T); in tester()
102 rate_exact = Cf * pow(T,beta) * exp(D * T); in tester()
110 rate_exact = Cf * pow(T,beta) * exp(-Ea/T); in tester()
118 rate_exact = Cf * pow(T,beta) * exp(-Ea/T + D * T); in tester()
133 if( abs( (rate1 - rate_exact)/rate_exact ) > tol ) in tester()
140 << "rate_exact = " << rate_exact << std::endl; in tester()
144 if( abs( (rate - rate_exact)/rate_exact ) > tol ) in tester()
[all …]
H A Dhercourtessen_rate_unit.C34 int check_rate_and_derivative(const Scalar & rate_exact, const Scalar & derive_exact, in check_rate_and_derivative() argument
42 if( abs( (rate - rate_exact)/rate_exact ) > tol ) in check_rate_and_derivative()
48 << "rate_exact = " << rate_exact << std::endl in check_rate_and_derivative()
49 << "relative difference = " << abs( (rate - rate_exact)/rate_exact ) << std::endl in check_rate_and_derivative()
79 const Scalar rate_exact = Cf * pow(T/Tref,eta); in test_values() local
88 … return_flag = check_rate_and_derivative(rate_exact,derive_exact,rate,deriveRate,T) || return_flag; in test_values()
92 … return_flag = check_rate_and_derivative(rate_exact,derive_exact,rate,deriveRate,T) || return_flag; in test_values()
98 … return_flag = check_rate_and_derivative(rate_exact,derive_exact,rate,deriveRate,T) || return_flag; in test_values()
102 … return_flag = check_rate_and_derivative(rate_exact,derive_exact,rate,deriveRate,T) || return_flag; in test_values()
H A Dberthelothercourtessen_rate_unit.C35 int check_rate_and_derivative(const Scalar & rate_exact, const Scalar & derive_exact, in check_rate_and_derivative() argument
44 if( abs(rate - rate_exact)/max(abs(rate_exact),tol) > tol ) in check_rate_and_derivative()
50 << "rate_exact = " << rate_exact << std::endl in check_rate_and_derivative()
51 << "relative difference = " << abs( (rate - rate_exact)/rate_exact ) << std::endl in check_rate_and_derivative()
82 const Scalar rate_exact = Cf*pow(T/Tref,eta)*exp(D*T); in test_values() local
90 … return_flag = check_rate_and_derivative(rate_exact,derive_exact,rate,deriveRate,T) || return_flag; in test_values()
94 … return_flag = check_rate_and_derivative(rate_exact,derive_exact,rate,deriveRate,T) || return_flag; in test_values()
100 … return_flag = check_rate_and_derivative(rate_exact,derive_exact,rate,deriveRate,T) || return_flag; in test_values()
104 … return_flag = check_rate_and_derivative(rate_exact,derive_exact,rate,deriveRate,T) || return_flag; in test_values()
H A Dkooij_rate_unit.C36 int check_rate_and_derivative(const Scalar & rate_exact, const Scalar & derive_exact, in check_rate_and_derivative() argument
44 if( abs( (rate - rate_exact)/rate_exact ) > tol ) in check_rate_and_derivative()
50 << "rate_exact = " << rate_exact << std::endl in check_rate_and_derivative()
51 << "relative difference = " << abs( (rate - rate_exact)/rate_exact ) << std::endl in check_rate_and_derivative()
84 const Scalar rate_exact = Cf*pow(T/Tref,eta)*exp(-Ea/(R*T)); in test_values() local
92 … return_flag = check_rate_and_derivative(rate_exact,derive_exact,rate,deriveRate,T) || return_flag; in test_values()
96 … return_flag = check_rate_and_derivative(rate_exact,derive_exact,rate,deriveRate,T) || return_flag; in test_values()
102 … return_flag = check_rate_and_derivative(rate_exact,derive_exact,rate,deriveRate,T) || return_flag; in test_values()
106 … return_flag = check_rate_and_derivative(rate_exact,derive_exact,rate,deriveRate,T) || return_flag; in test_values()
H A Dduplicate_process_unit.C74 Scalar rate_exact; in tester() local
85 rate_exact = Cf1 * pow(T,beta1) + Cf2 * pow(T,beta2); in tester()
94 rate_exact = Cf1 * exp(D1*T) + Cf2 * exp(D2*T); in tester()
103 rate_exact = Cf1 * exp(-Ea1/T) + Cf2 * exp(-Ea2/T); in tester()
112 rate_exact = Cf1 * pow(T,beta1) * exp(D1 * T) + Cf2 * pow(T,beta2) * exp(D2 * T); in tester()
121 rate_exact = Cf1 * pow(T,beta1) * exp(-Ea1/T) + Cf2 * pow(T,beta2) * exp(-Ea2/T); in tester()
130 …rate_exact = Cf1 * pow(T,beta1) * exp(-Ea1/T + D1 * T) + Cf2 * pow(T,beta2) * exp(-Ea2/T + D2 * T); in tester()
147 if( abs( (rate1 - rate_exact)/rate_exact ) > tol ) in tester()
154 << "rate_exact = " << rate_exact << std::endl; in tester()
158 if( abs( (rate - rate_exact)/rate_exact ) > tol ) in tester()
[all …]
H A Dtroe_falloff_unit.C88 Scalar rate_exact; in tester() local
189 rate_exact = k0 / (1.L/M + k0/kinf); in tester()
192 + dF_dT * rate_exact; in tester()
196 derive_dX_exact[i] = rate_exact/(M + pow(M,2)*k0/kinf) * F + dF_dX[i] * rate_exact; in tester()
199 rate_exact *= F; in tester()
231 … << "parameters are\nrate: " << rate_exact << "\n and " << rate_exact << std::endl in tester()
236 Scalar diff = abs( (rate1 - rate_exact)/rate_exact ); in tester()
245 << "rate_exact = " << rate_exact << std::endl in tester()
247 << "criteria is " << abs( (rate1 - rate_exact)/rate_exact ) << std::endl; in tester()
251 diff = abs( (rate - rate_exact)/rate_exact ); in tester()
[all …]
H A Dthreebody_process_unit.C80 Scalar rate_exact; in tester() local
92 rate_exact = Cf * pow(T,beta) * TB_term; in tester()
104 rate_exact = Cf * exp(D*T) * TB_term; in tester()
116 rate_exact = Cf * exp(-Ea/T) * TB_term; in tester()
128 rate_exact = Cf * pow(T,beta) * exp(D * T) * TB_term; in tester()
140 rate_exact = Cf * pow(T,beta) * exp(-Ea/T) * TB_term; in tester()
152 rate_exact = Cf * pow(T,beta) * exp(-Ea/T + D * T) * TB_term; in tester()
191 if( abs( (rate1 - rate_exact)/rate_exact ) > tol ) in tester()
198 << "rate_exact = " << rate_exact << std::endl; in tester()
202 if( abs( (rate - rate_exact)/rate_exact ) > tol ) in tester()
[all …]
H A Dlindemann_falloff_unit.C84 Scalar rate_exact; in tester() local
149 rate_exact = k0 / (1.L/M + k0/kinf); in tester()
150 …derive_exact = rate_exact * (dk0_dT/k0 - dk0_dT/(kinf/M + k0) + k0 * dkinf_dT/(pow(kinf,2)/M + k0*… in tester()
154 derive_dX_exact[i] = rate_exact/(M + pow(M,2)*k0/kinf); in tester()
186 Scalar diff = abs( (rate1 - rate_exact)/rate_exact ); in tester()
195 << "rate_exact = " << rate_exact << std::endl in tester()
196 << "relative error = " << abs((rate1 - rate_exact)/rate_exact) << std::endl in tester()
201 diff = abs( (rate - rate_exact)/rate_exact ); in tester()
210 << "rate_exact = " << rate_exact << std::endl in tester()
211 << "relative error = " << abs((rate - rate_exact)/rate_exact) << std::endl in tester()
H A Dkooij_rate_vec_unit.C88 int check_rate_and_derivative(const PairScalars & rate_exact, const PairScalars & derive_exact, in check_rate_and_derivative() argument
97 …if( excessive_difference<Scalar>(T[2*tuple], rate[2*tuple], rate_exact[2*tuple], tol, "r… in check_rate_and_derivative()
99 …if( excessive_difference<Scalar>(T[2*tuple+1], rate[2*tuple+1], rate_exact[2*tuple+1], tol, "r… in check_rate_and_derivative()
126 PairScalars rate_exact = example; in vectester() local
133 rate_exact[2*tuple] = Cf*pow(Scalar(1500.1),eta)*exp(-Ea/1500.1); in vectester()
134 rate_exact[2*tuple+1] = Cf*pow(Scalar(1600.1),eta)*exp(-Ea/1600.1); in vectester()
153 return_flag = check_rate_and_derivative(rate_exact, derive_exact, rate, derive,T) || return_flag; in vectester()
165 return_flag = check_rate_and_derivative(rate_exact, derive_exact, rate, derive,T) || return_flag; in vectester()
178 return_flag = check_rate_and_derivative(rate_exact, derive_exact, rate, derive,T) || return_flag; in vectester()
190 return_flag = check_rate_and_derivative(rate_exact, derive_exact, rate, derive,T) || return_flag; in vectester()
H A Dvanthoff_rate_vec_unit.C89 int check_rate_and_derivative(const PairScalars & rate_exact, const PairScalars & derive_exact, in check_rate_and_derivative() argument
98 …if( excessive_difference<Scalar>(T[2*tuple], rate[2*tuple], rate_exact[2*tuple], tol, "r… in check_rate_and_derivative()
100 …if( excessive_difference<Scalar>(T[2*tuple+1], rate[2*tuple+1], rate_exact[2*tuple+1], tol, "r… in check_rate_and_derivative()
128 PairScalars rate_exact = example; in vectester() local
134 rate_exact[2*tuple] = Cf*pow(Scalar(1500.1),eta)*exp(-Ea/1500.1+D*1500.1); in vectester()
135 rate_exact[2*tuple+1] = Cf*pow(Scalar(1600.1),eta)*exp(-Ea/1600.1+D*1600.1); in vectester()
155 return_flag = check_rate_and_derivative(rate_exact, derive_exact, rate, derive,T) || return_flag; in vectester()
167 return_flag = check_rate_and_derivative(rate_exact, derive_exact, rate, derive,T) || return_flag; in vectester()
181 return_flag = check_rate_and_derivative(rate_exact, derive_exact, rate, derive,T) || return_flag; in vectester()
193 return_flag = check_rate_and_derivative(rate_exact, derive_exact, rate, derive,T) || return_flag; in vectester()
H A Dtroe_falloff_threebody_unit.C93 Scalar rate_exact; in tester() local
193 rate_exact = k0 / (1.L/M + k0/kinf); in tester()
199 derive_dX_exact[i] = epsilon[i] * rate_exact * (F/(M + pow(M,2)*k0/kinf) + dF_dX[i]); in tester()
202 rate_exact *= F; in tester()
240 … << "parameters are\nrate: " << rate_exact << "\n and " << rate_exact << std::endl in tester()
245 Scalar diff = abs( (rate1 - rate_exact)/rate_exact ); in tester()
254 << "rate_exact = " << rate_exact << std::endl in tester()
256 << "criteria is " << abs( (rate1 - rate_exact)/rate_exact ) << std::endl; in tester()
260 diff = abs( (rate - rate_exact)/rate_exact ); in tester()
269 << "rate_exact = " << rate_exact << std::endl in tester()
[all …]
H A Dlindemann_falloff_threebody_unit.C90 Scalar rate_exact; in tester() local
154 rate_exact = k0 / (1.L/M + k0/kinf); in tester()
155 …derive_exact = rate_exact * (dk0_dT/k0 - dk0_dT/(kinf/M + k0) + k0 * dkinf_dT/(pow(kinf,2)/M + k0*… in tester()
159 derive_dX_exact[i] = epsilon[i] * rate_exact/(M + pow(M,2)*k0/kinf); in tester()
197 Scalar diff = abs( (rate1 - rate_exact)/rate_exact ); in tester()
206 << "rate_exact = " << rate_exact << std::endl in tester()
207 << "relative error = " << abs((rate1 - rate_exact)/rate_exact) << std::endl in tester()
212 diff = abs( (rate - rate_exact)/rate_exact ); in tester()
221 << "rate_exact = " << rate_exact << std::endl in tester()
222 << "relative error = " << abs((rate - rate_exact)/rate_exact) << std::endl in tester()
H A Dberthelothercourtessen_rate_vec_unit.C87 int check_rate_and_derivative(const PairScalars & rate_exact, const PairScalars & derive_exact, in check_rate_and_derivative() argument
96 …if( excessive_difference<Scalar>(T[2*tuple], rate[2*tuple], rate_exact[2*tuple], tol, "r… in check_rate_and_derivative()
98 …if( excessive_difference<Scalar>(T[2*tuple+1], rate[2*tuple+1], rate_exact[2*tuple+1], tol, "r… in check_rate_and_derivative()
125 PairScalars rate_exact = example; in vectester() local
132 rate_exact[2*tuple] = Cf*pow(Scalar(1500.1),eta)*exp(D*1500.1); in vectester()
133 rate_exact[2*tuple+1] = Cf*pow(Scalar(1600.1),eta)*exp(D*1600.1); in vectester()
153 return_flag = check_rate_and_derivative(rate_exact, derive_exact, rate, derive,T) || return_flag; in vectester()
177 return_flag = check_rate_and_derivative(rate_exact, derive_exact, rate, derive,T) || return_flag; in vectester()
188 return_flag = check_rate_and_derivative(rate_exact, derive_exact, rate, derive,T) || return_flag; in vectester()
H A Dkinetics_settings_unit.C56 const Scalar rate_exact = Cf*pow(T/Tref,eta)*exp(-Ea/(R*T) + D * T); in test_values() local
68 if( abs( (rate1 - rate_exact)/rate_exact ) > tol ) in test_values()
74 << "rate_exact = " << rate_exact << std::endl in test_values()
75 … << "relative difference = " << abs( (rate1 - rate_exact)/rate_exact ) << std::endl in test_values()
81 if( abs( (rate - rate_exact)/rate_exact ) > tol ) in test_values()
87 << "rate_exact = " << rate_exact << std::endl in test_values()
88 … << "relative difference = " << abs( (rate - rate_exact)/rate_exact ) << std::endl in test_values()
H A Dvanthoff_rate_unit.C47 const Scalar rate_exact = Cf * pow(T/Tref,eta) * exp(-Ea/(R*T) + D*T); in test_values() local
57 if( abs( (rate1 - rate_exact)/rate_exact ) > tol ) in test_values()
63 << "rate_exact = " << rate_exact << std::endl in test_values()
68 if( abs( (rate - rate_exact)/rate_exact ) > tol ) in test_values()
74 << "rate_exact = " << rate_exact << std::endl in test_values()