/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/water_pseudopotential/ |
H A D | BLCJ_LR.F | 99 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)
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H A D | BLCJ_SR.F | 31 real*8 sqrtpi local 84 sqrtpi = dsqrt(4.0d0*datan(1.0d0)) 87 > * (1.0d0/(sqrtpi*dbl_mb(g(1)+i-1)))**3
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/water_pseudopotential/ |
H A D | BLCJ_LR.F | 99 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)
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H A D | BLCJ_SR.F | 31 real*8 sqrtpi 84 sqrtpi = dsqrt(4.0d0*datan(1.0d0)) 87 > * (1.0d0/(sqrtpi*dbl_mb(g(1)+i-1)))**3
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/dports/science/madness/madness-ebb3fd7/src/apps/chem/ |
H A D | atomutil.cc | 450 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()
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/qmmm/model_potential/ |
H A D | model_potential.F | 33 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)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/qmmm/model_potential/ |
H A D | model_potential.F | 33 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)
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/dports/science/bagel/bagel-1.2.2/src/util/math/ |
H A D | gamma.h | 49 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()
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/dports/math/maxima/maxima-5.43.2/src/numerical/slatec/ |
H A D | derf.lisp | 47 (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)))
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H A D | derfc.lisp | 163 (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))))
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/dports/science/ergo/ergo-3.8/source/utilities_basic/ |
H A D | pi.h | 51 #define sqrtpi 1.7724538509055160272981674833411451Q macro 58 #define sqrtpi 1.7724538509055160272981674833411451L macro
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/dports/science/xtb/xtb-6.4.1/src/coulomb/ |
H A D | gaussian.f90 | 22 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 …]
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/dports/science/bagel/bagel-1.2.2/src/integral/rys/ |
H A D | r0batch.cc | 41 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()
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H A D | sinline.h | 123 const double sqrtpi = 1.772453850905516; in experfc() local 138 rr = 1.0 / (tt * sqrtpi) * (1.0 - 1.0 * denom1 in experfc()
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/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/ |
H A D | generate_function.f90 | 110 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 …]
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H A D | constants.f90 | 25 REAL(DP), PARAMETER :: sqrtpi = 1.77245385090551602729_DP variable 26 REAL(DP), PARAMETER :: sqrtpm1= 1.0_DP / sqrtpi
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCTools/ |
H A D | CasinoParser.cpp | 244 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()
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/dports/math/R/R-4.1.2/src/nmath/ |
H A D | gamma_cody.c | 58 const static double sqrtpi = .9189385332046727417803297; /* == ??? */ in Rf_gamma_cody() local 228 sum = sum / y - y + sqrtpi; in Rf_gamma_cody()
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/dports/math/libRmath/R-4.1.1/src/nmath/ |
H A D | gamma_cody.c | 58 const static double sqrtpi = .9189385332046727417803297; /* == ??? */ in Rf_gamma_cody() local 228 sum = sum / y - y + sqrtpi; in Rf_gamma_cody()
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/dports/math/jags/JAGS-4.3.0/src/jrmath/ |
H A D | gamma_cody.c | 58 const static double sqrtpi = .9189385332046727417803297; /* == ??? */ in jags_gamma_cody() local 228 sum = sum / y - y + sqrtpi; in jags_gamma_cody()
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/dports/biology/vt/vt-0.57721/lib/Rmath/ |
H A D | gamma_cody.c | 55 const static double sqrtpi = .9189385332046727417803297; /* == ??? */ in gamma_cody() local 225 sum = sum / y - y + sqrtpi; in gamma_cody()
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/dports/math/py-rvlib/rvlib-0.0.6/src/ |
H A D | gamma_cody.c | 58 const static double sqrtpi = .9189385332046727417803297; /* == ??? */ in Rf_gamma_cody() local 228 sum = sum / y - y + sqrtpi; in Rf_gamma_cody()
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/dports/lang/racket/racket-8.3/share/pkgs/math-lib/math/private/functions/ |
H A D | erf.rkt | 54 (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)
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/dports/math/libpgmath/flang-d07daf3/runtime/libpgmath/lib/common/ |
H A D | erfc_scaled.c | 25 #define sqrtpi 1.77245385090551602729 macro 30 #define xmaxr8 1.0 / (sqrtpi * xminr8)
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H A D | erfc_scaledf.c | 25 #define sqrtpi 1.77245385090551602729f macro 30 #define xmaxr4 1.0f / (sqrtpi * xminr4)
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