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Searched refs:sqrtpi (Results 1 – 25 of 145) sorted by relevance

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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/water_pseudopotential/
H A DBLCJ_LR.F99 real*8 sqrtpi
101 sqrtpi = dsqrt(4.0d0*datan(1.0d0))
132 Vwpsp(k) = Vwpsp(k) - 2.0d0*q(ii)/(sqrtpi*Rcoul)
147 Vwpsp(k) = Vwpsp(k) - alpha/(sqrtpi*rx)
189 real*8 sqrtpi
192 sqrtpi = dsqrt(4.0d0*datan(1.0d0))
240 > ( -(2.0d0/sqrtpi)*(xx/rx)*dexp(-(xx/rx)**2)
250 > ( -(2.0d0/sqrtpi)*(d1/Rcoul)*dexp(-(d1/Rcoul)**2)
257 > ( -(2.0d0/sqrtpi)*(d2/Rcoul)*dexp(-(d2/Rcoul)**2)
264 > ( -(2.0d0/sqrtpi)*(d3/Rcoul)*dexp(-(d3/Rcoul)**2)
H A DBLCJ_SR.F31 real*8 sqrtpi local
84 sqrtpi = dsqrt(4.0d0*datan(1.0d0))
87 > * (1.0d0/(sqrtpi*dbl_mb(g(1)+i-1)))**3
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/water_pseudopotential/
H A DBLCJ_LR.F99 real*8 sqrtpi
101 sqrtpi = dsqrt(4.0d0*datan(1.0d0))
132 Vwpsp(k) = Vwpsp(k) - 2.0d0*q(ii)/(sqrtpi*Rcoul)
147 Vwpsp(k) = Vwpsp(k) - alpha/(sqrtpi*rx)
189 real*8 sqrtpi
192 sqrtpi = dsqrt(4.0d0*datan(1.0d0))
240 > ( -(2.0d0/sqrtpi)*(xx/rx)*dexp(-(xx/rx)**2)
250 > ( -(2.0d0/sqrtpi)*(d1/Rcoul)*dexp(-(d1/Rcoul)**2)
257 > ( -(2.0d0/sqrtpi)*(d2/Rcoul)*dexp(-(d2/Rcoul)**2)
264 > ( -(2.0d0/sqrtpi)*(d3/Rcoul)*dexp(-(d3/Rcoul)**2)
H A DBLCJ_SR.F31 real*8 sqrtpi
84 sqrtpi = dsqrt(4.0d0*datan(1.0d0))
87 > * (1.0d0/(sqrtpi*dbl_mb(g(1)+i-1)))**3
/dports/science/madness/madness-ebb3fd7/src/apps/chem/
H A Datomutil.cc450 const double sqrtpi=sqrt(madness::constants::pi); in d2smoothed_potential() local
457 return -(4.* er2)*sqrtpi - (4.* er2)/(sqrtpi* rsq) in d2smoothed_potential()
459 16.* (-8.* e4r2 + 64.* e4r2*rsq))/(3*sqrtpi) in d2smoothed_potential()
464 -134./(3. *sqrtpi) + (2582 *rsq)/(5.* sqrtpi) in d2smoothed_potential()
465 - (35905* rsq*rsq)/(21. *sqrtpi) in d2smoothed_potential()
466 +(86051. *rsq*rsq*rsq)/(27.0*sqrtpi); in d2smoothed_potential()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/qmmm/model_potential/
H A Dmodel_potential.F33 real*8 sqrtpi
179 sqrtpi = dsqrt(4.0d0*datan(1.0d0))
182 > * (1.0d0/(sqrtpi*dbl_mb(g(1)+i-1)))**3
247 real*8 sqrtpi
256 sqrtpi = dsqrt(4.0d0*datan(1.0d0))
292 Vqm(k) = Vqm(k) - 2.0d0*q/(sqrtpi*rcut)
337 real*8 q,rcut,sqrtpi
346 sqrtpi = dsqrt(4.0d0*datan(1.0d0))
386 > * ((-2.0d0/sqrtpi)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/qmmm/model_potential/
H A Dmodel_potential.F33 real*8 sqrtpi
179 sqrtpi = dsqrt(4.0d0*datan(1.0d0))
182 > * (1.0d0/(sqrtpi*dbl_mb(g(1)+i-1)))**3
247 real*8 sqrtpi
256 sqrtpi = dsqrt(4.0d0*datan(1.0d0))
292 Vqm(k) = Vqm(k) - 2.0d0*q/(sqrtpi*rcut)
337 real*8 q,rcut,sqrtpi
346 sqrtpi = dsqrt(4.0d0*datan(1.0d0))
386 > * ((-2.0d0/sqrtpi)
/dports/science/bagel/bagel-1.2.2/src/util/math/
H A Dgamma.h49 const double sqrtpi = sqrt(pi__); in compute() local
57 return out * sqrtpi; in compute()
73 const double sqrtpi = sqrt(pi__); in compute() local
81 return out / sqrtpi; in compute()
/dports/math/maxima/maxima-5.43.2/src/numerical/slatec/
H A Dderf.lisp47 (sqrtpi 1.772453850905516)
50 (type (double-float) xbig sqeps sqrtpi)
65 (- (f2cl-lib:flog (* sqrtpi (f2cl-lib:d1mach 3))))))
70 (if (<= y sqeps) (setf derf (/ (* 2.0 x) sqrtpi)))
H A Dderfc.lisp163 (sqrtpi 1.772453850905516)
166 (type (double-float) xsml xmax sqeps sqrtpi)
185 (- (f2cl-lib:flog (* sqrtpi (f2cl-lib:d1mach 3)))))))
188 (- (f2cl-lib:flog (* sqrtpi (f2cl-lib:d1mach 1))))))
199 (if (< y sqeps) (setf derfc (+ 1.0 (/ (* -2.0 x) sqrtpi))))
/dports/science/ergo/ergo-3.8/source/utilities_basic/
H A Dpi.h51 #define sqrtpi 1.7724538509055160272981674833411451Q macro
58 #define sqrtpi 1.7724538509055160272981674833411451L macro
/dports/science/xtb/xtb-6.4.1/src/coulomb/
H A Dgaussian.f9022 use xtb_mctc_constants, only : pi, sqrtpi
30 use xtb_mctc_constants, only : pi, sqrtpi
229 jmat(ii+jsh, ii+ish) = 2.0_wp/sqrtpi*gij
230 jmat(ii+ish, ii+jsh) = 2.0_wp/sqrtpi*gij
233 jmat(ii+ish, ii+ish) = 2.0_wp/sqrtpi*gij
319 jmat(ii+jsh, ii+ish) = jmat(ii+jsh, ii+ish) + 2.0_wp/sqrtpi*gij
320 jmat(ii+ish, ii+jsh) = jmat(ii+ish, ii+jsh) + 2.0_wp/sqrtpi*gij
323 jmat(ii+ish, ii+ish) = jmat(ii+ish, ii+ish) + 2.0_wp/sqrtpi*gij
347 rTerm = rTerm - 2.0_wp*alpha/sqrtpi
434 dG(:) = (2*sqrt(gij)*exp(-gij*r2)/sqrtpi - g1) * vec/r2
[all …]
/dports/science/bagel/bagel-1.2.2/src/integral/rys/
H A Dr0batch.cc41 const double sqrtpi = sqrt(pi__); in compute_ssss() local
63 …* zeta * socxp_inv * (PCx * PCx + PCy * PCy + PCz * PCz)) * Eab * pi__ * sqrtpi * socxp_inv * sqrt… in compute_ssss()
65 …const double ss = coeff_[index] * pow(4.0 * ab * onepi2, 0.75) * pi__ * sqrtpi * socxp_inv * sqrt(… in compute_ssss()
H A Dsinline.h123 const double sqrtpi = 1.772453850905516; in experfc() local
138 rr = 1.0 / (tt * sqrtpi) * (1.0 - 1.0 * denom1 in experfc()
/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/
H A Dgenerate_function.f90110 USE constants, ONLY : sqrtpi
150 scale = charge / ( sqrtpi * spread )**3
153 scale = charge / length / ( sqrtpi * spread )**2
156 scale = charge * length / omega / ( sqrtpi * spread )
214 USE constants, ONLY : sqrtpi
253 scale = charge / ( sqrtpi * spread )**3
256 scale = charge / length / ( sqrtpi * spread )**2
259 scale = charge * length / omega / ( sqrtpi * spread )
593 USE constants, ONLY : sqrtpi
641 scale = charge / chargeanalytic / sqrtpi / spread
[all …]
H A Dconstants.f9025 REAL(DP), PARAMETER :: sqrtpi = 1.77245385090551602729_DP variable
26 REAL(DP), PARAMETER :: sqrtpm1= 1.0_DP / sqrtpi
/dports/science/qmcpack/qmcpack-3.11.0/src/QMCTools/
H A DCasinoParser.cpp244 const double sqrtpi = sqrt(pi); in contractionCorrection() local
249 fac = 2.0 * sqrtpi; in contractionCorrection()
252 fac = 2.0 * sqrtpi; in contractionCorrection()
255 fac = sqrt(4.0 / 3.0) * sqrtpi; in contractionCorrection()
258 fac = sqrt(16.0 / 15.0) * sqrtpi; in contractionCorrection()
/dports/math/R/R-4.1.2/src/nmath/
H A Dgamma_cody.c58 const static double sqrtpi = .9189385332046727417803297; /* == ??? */ in Rf_gamma_cody() local
228 sum = sum / y - y + sqrtpi; in Rf_gamma_cody()
/dports/math/libRmath/R-4.1.1/src/nmath/
H A Dgamma_cody.c58 const static double sqrtpi = .9189385332046727417803297; /* == ??? */ in Rf_gamma_cody() local
228 sum = sum / y - y + sqrtpi; in Rf_gamma_cody()
/dports/math/jags/JAGS-4.3.0/src/jrmath/
H A Dgamma_cody.c58 const static double sqrtpi = .9189385332046727417803297; /* == ??? */ in jags_gamma_cody() local
228 sum = sum / y - y + sqrtpi; in jags_gamma_cody()
/dports/biology/vt/vt-0.57721/lib/Rmath/
H A Dgamma_cody.c55 const static double sqrtpi = .9189385332046727417803297; /* == ??? */ in gamma_cody() local
225 sum = sum / y - y + sqrtpi; in gamma_cody()
/dports/math/py-rvlib/rvlib-0.0.6/src/
H A Dgamma_cody.c58 const static double sqrtpi = .9189385332046727417803297; /* == ??? */ in Rf_gamma_cody() local
228 sum = sum / y - y + sqrtpi; in Rf_gamma_cody()
/dports/lang/racket/racket-8.3/share/pkgs/math-lib/math/private/functions/
H A Derf.rkt54 (define sqrtpi 1.772453850905516027298167483341145182798) function
60 (fl/ 1.0 (fl* x sqrtpi)))
67 (fl* (fl/ 1.0 (fl* x sqrtpi))
75 (fl* (fl/ x sqrtpi)
/dports/math/libpgmath/flang-d07daf3/runtime/libpgmath/lib/common/
H A Derfc_scaled.c25 #define sqrtpi 1.77245385090551602729 macro
30 #define xmaxr8 1.0 / (sqrtpi * xminr8)
H A Derfc_scaledf.c25 #define sqrtpi 1.77245385090551602729f macro
30 #define xmaxr4 1.0f / (sqrtpi * xminr4)

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