Home
last modified time | relevance | path

Searched refs:util_erf (Results 1 – 25 of 72) sorted by relevance

123

/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwxc/nwad/unit_tests/
H A DGNUmakefile417 …_m3: nwad3.mod submaxima_erfc3.o test_erfc_m3.o errquit.o util_erf.o util_intrsc2008.o util_erf.o …
543 test_lt: nwad3.mod test_lt.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o
544 $(FC) test_lt.o nwad.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o -o test_lt
546 test_le: nwad3.mod test_le.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o
547 $(FC) test_le.o nwad.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o -o test_le
549 test_gt: nwad3.mod test_gt.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o
550 $(FC) test_gt.o nwad.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o -o test_gt
552 test_ge: nwad3.mod test_ge.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o
553 $(FC) test_ge.o nwad.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o -o test_ge
558 util_erf.o: ../../../util/util_erf.F
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwxc/nwad/unit_tests/
H A DGNUmakefile417 …_m3: nwad3.mod submaxima_erfc3.o test_erfc_m3.o errquit.o util_erf.o util_intrsc2008.o util_erf.o …
543 test_lt: nwad3.mod test_lt.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o
544 $(FC) test_lt.o nwad.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o -o test_lt
546 test_le: nwad3.mod test_le.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o
547 $(FC) test_le.o nwad.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o -o test_le
549 test_gt: nwad3.mod test_gt.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o
550 $(FC) test_gt.o nwad.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o -o test_gt
552 test_ge: nwad3.mod test_ge.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o
553 $(FC) test_ge.o nwad.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o -o test_ge
558 util_erf.o: ../../../util/util_erf.F
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/water_pseudopotential/
H A DBLCJ_LR.F88 real*8 util_erf
89 external util_erf
130 Vwpsp(k) = Vwpsp(k) - q(ii)*util_erf(d/Rcoul)/d
145 Vwpsp(k) = Vwpsp(k) - 0.5d0*alpha*util_erf(xx/rx)/xx
175 real*8 util_erf
176 external util_erf
241 > + util_erf(xx/rx))/(xx**2)
251 > + util_erf(d1/Rcoul))/(d1**3)
258 > + util_erf(d2/Rcoul))/(d2**3)
265 > + util_erf(d3/Rcoul))/(d3**3)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/water_pseudopotential/
H A DBLCJ_LR.F88 real*8 util_erf
89 external util_erf
130 Vwpsp(k) = Vwpsp(k) - q(ii)*util_erf(d/Rcoul)/d
145 Vwpsp(k) = Vwpsp(k) - 0.5d0*alpha*util_erf(xx/rx)/xx
175 real*8 util_erf
176 external util_erf
241 > + util_erf(xx/rx))/(xx**2)
251 > + util_erf(d1/Rcoul))/(d1**3)
258 > + util_erf(d2/Rcoul))/(d2**3)
265 > + util_erf(d3/Rcoul))/(d3**3)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/qmmm/model_charge/
H A Dmodel_charge.F76 real*8 pspw_qmmm_rion,util_erf
78 external pspw_qmmm_rion,util_erf
104 Vqm(k) = Vqm(k) - epsilon*q1*util_erf(r/s_sigma)/r
137 real*8 pspw_qmmm_rion,util_erf
139 external pspw_qmmm_rion,util_erf
176 verf = util_erf(yerf)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/qmmm/model_charge/
H A Dmodel_charge.F76 real*8 pspw_qmmm_rion,util_erf
78 external pspw_qmmm_rion,util_erf
104 Vqm(k) = Vqm(k) - epsilon*q1*util_erf(r/s_sigma)/r
137 real*8 pspw_qmmm_rion,util_erf
139 external pspw_qmmm_rion,util_erf
176 verf = util_erf(yerf)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/dimqm/
H A Dt2.F31 double precision util_erf
32 external util_erf
46 temp1 = util_erf(dist * invRpp) - TWOINVSQRTPI
99 double precision util_erf
100 external util_erf
117 temp1 = util_erf(dist * invRpp) - TWOINVSQRTPI
H A Ddim_eval_fnl.F32 double precision util_erf
79 screen = util_erf(scrnFactor * dist)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/dimqm/
H A Dt2.F31 double precision util_erf
32 external util_erf
46 temp1 = util_erf(dist * invRpp) - TWOINVSQRTPI
99 double precision util_erf
100 external util_erf
117 temp1 = util_erf(dist * invRpp) - TWOINVSQRTPI
H A Ddim_eval_fnl.F32 double precision util_erf
79 screen = util_erf(scrnFactor * dist)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/exchange-correlation/
H A Dbnl2007_x.F86 double precision util_erf local
87 external util_erf
103 THqBNL=1.0d0-q*2.0d0/3.0d0*(TwoSqrtPi*util_erf(OneOverQ)-q+
120 double precision util_erf local
121 external util_erf
133 $ -1.0d0)+(3.0d0-2.0d0*q2))-dsqrt(Pi)*util_erf(OneOverQ))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/exchange-correlation/
H A Dbnl2007_x.F86 double precision util_erf
87 external util_erf
103 THqBNL=1.0d0-q*2.0d0/3.0d0*(TwoSqrtPi*util_erf(OneOverQ)-q+
120 double precision util_erf
121 external util_erf
133 $ -1.0d0)+(3.0d0-2.0d0*q2))-dsqrt(Pi)*util_erf(OneOverQ))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/util/
H A Dutil_erf.F4 double precision x,util_erf,derf
5 external util_erf
6 derf=util_erf(x)
28 real*8 function util_erf(x)
42 util_erf = f
46 util_erf=derf(x)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/qmmm/switching_charge/
H A Dswitching_charge.F228 real*8 pspw_qmmm_rion,util_erf,lattice_omega
230 external pspw_qmmm_rion,util_erf,lattice_omega
266 verf = util_erf(yerf)
313 real*8 pspw_qmmm_rion,util_erf
315 external pspw_qmmm_rion,util_erf
335 Vmm(k) = Vmm(k) - q1*util_erf(c*r)/r
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/qmmm/switching_charge/
H A Dswitching_charge.F228 real*8 pspw_qmmm_rion,util_erf,lattice_omega
230 external pspw_qmmm_rion,util_erf,lattice_omega
266 verf = util_erf(yerf)
313 real*8 pspw_qmmm_rion,util_erf
315 external pspw_qmmm_rion,util_erf
335 Vmm(k) = Vmm(k) - q1*util_erf(c*r)/r
/dports/science/nwchem-data/nwchem-7.0.2-release/src/util/
H A Dutil_erf.F4 double precision x,util_erf,derf
5 external util_erf
6 derf=util_erf(x)
28 real*8 function util_erf(x)
41 util_erf = f
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/qmmm/model_potential/
H A Dmodel_potential.F251 real*8 pspw_qmmm_rion,pspw_Q_zv_MM,util_erf
253 external pspw_qmmm_rion,pspw_Q_zv_MM,util_erf
290 Vqm(k) = Vqm(k) - q*util_erf(d/rcut)/d
341 real*8 pspw_qmmm_rion,pspw_Q_zv_MM,util_erf
343 external pspw_qmmm_rion,pspw_Q_zv_MM,util_erf
389 > + util_erf((d/rcut)))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/charge/
H A Dpspw_cosmo.F224 real*8 ion_rion,psp_zv,util_erf local
226 external ion_rion,psp_zv,util_erf
246 yerf = util_erf(xerf)
282 real*8 util_erf local
283 external util_erf
296 fcut(i) = util_erf(dbl_mb(tmp(1)+i-1)/rcut)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/charge/
H A Dpspw_cosmo.F224 real*8 ion_rion,psp_zv,util_erf
226 external ion_rion,psp_zv,util_erf
246 yerf = util_erf(xerf)
282 real*8 util_erf
283 external util_erf
296 fcut(i) = util_erf(dbl_mb(tmp(1)+i-1)/rcut)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/qmmm/model_potential/
H A Dmodel_potential.F251 real*8 pspw_qmmm_rion,pspw_Q_zv_MM,util_erf
253 external pspw_qmmm_rion,pspw_Q_zv_MM,util_erf
290 Vqm(k) = Vqm(k) - q*util_erf(d/rcut)/d
341 real*8 pspw_qmmm_rion,pspw_Q_zv_MM,util_erf
343 external pspw_qmmm_rion,pspw_Q_zv_MM,util_erf
389 > + util_erf((d/rcut)))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/zora/
H A DgridNuclearPotential.F88 double precision util_erf
89 external get_zetanuc_arr,util_erf
105 * util_erf(rtemp) ! Evaluate erf(sqrt(zetanuc)r_L)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/zora/
H A DgridNuclearPotential.F88 double precision util_erf
89 external get_zetanuc_arr,util_erf
105 * util_erf(rtemp) ! Evaluate erf(sqrt(zetanuc)r_L)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/rel/
H A Dcalc_modelpotential.F42 double precision util_erf
43 external util_erf
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/rel/
H A Dcalc_modelpotential.F42 double precision util_erf
43 external util_erf
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/kbpp/
H A Dintegrate_kbppv3_ray.f59 double precision dsum,simp,util_erf local
60 external dsum,simp,util_erf
168 yerf = util_erf(xerf)
223 yerf = util_erf(xerf)

123