| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/geom/ |
| H A D | geom_getsym.F | 6 , threquiv,scale,coords,charge,velocities,atomct)
24 , velocities(*),threquiv,atomct(*)
55 $ ncenter,threquiv,groupname,velocities)
78 call sym_nwc(geom,rtdb,nata,oprint_sym,scale,threquiv,nops)
96 threquiv=threquiv*0.1d0
103 W write(luout,*) ' decreasing threquiv to ',threquiv
133 double precision threquiv,scale
140 threquiv=1d-2 ! hardwired for now
149 , threquiv,scale,coords(1,1,geom),
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| H A D | geom_input.F | 156 threquiv = 1d-2
198 status = inp_f(threquiv)
675 call sym_geom_project(geom, threquiv)
1820 double precision threquiv
1846 status = inp_f(threquiv)
4198 & ncenter,threquiv,
4215 double precision threquiv
5083 ethresh = 100.d+0 * threquiv
5448 1 nat,threquiv)
7490 1 nat,threquiv)
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/geom/ |
| H A D | geom_getsym.F | 6 , threquiv,scale,coords,charge,velocities,atomct)
24 , velocities(*),threquiv,atomct(*)
47 $ ncenter,threquiv,groupname,velocities)
70 call sym_nwc(geom,rtdb,nata,oprint_sym,scale,threquiv,nops)
111 double precision threquiv,scale
118 threquiv=1d-2 ! hardwired for now
127 , threquiv,scale,coords(1,1,geom),
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| H A D | geom_input.F | 156 threquiv = 1d-2
198 status = inp_f(threquiv)
675 call sym_geom_project(geom, threquiv)
1820 double precision threquiv
1846 status = inp_f(threquiv)
4198 & ncenter,threquiv,
4215 double precision threquiv
5083 ethresh = 100.d+0 * threquiv
5448 1 nat,threquiv)
7490 1 nat,threquiv)
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/drdy/ |
| H A D | nwc_s2.F | 27 double precision threquiv local
57 threquiv = 0.01d00
69 write(6,*) 'threquiv ',threquiv
72 & threquiv,groupname)
94 call sym_nwc(geom,my_rtdb,nata,.false.,1.0d00,threquiv)
100 call sym_geom_project(geom, threquiv)
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| H A D | nwc_s1.F | 25 double precision threquiv local
48 threquiv = 0.01d00
56 & threquiv,groupname)
78 call sym_nwc(geom,my_rtdb,nata,.false.,1.0d00,threquiv)
83 call sym_geom_project(geom, threquiv)
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| H A D | nwc_gen.F | 28 double precision threquiv local
78 if (.not.rtdb_get(my_rtdb,'drdy:threquiv',mt_dbl,1,threquiv))
92 & threquiv,groupname,velocities)
114 call sym_nwc(geom,my_rtdb,nata,.false.,1.0d00,threquiv,nops,
129 call sym_geom_project(geom, threquiv)
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| H A D | drdy_input.F | 83 double precision threquiv
87 threquiv = 1d-2
105 status = inp_f(threquiv)
113 if (.not. rtdb_put(rtdb,'drdy:threquiv',mt_dbl,1,threquiv))
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/drdy/ |
| H A D | nwc_s2.F | 27 double precision threquiv
57 threquiv = 0.01d00
69 write(6,*) 'threquiv ',threquiv
72 & threquiv,groupname)
94 call sym_nwc(geom,my_rtdb,nata,.false.,1.0d00,threquiv)
100 call sym_geom_project(geom, threquiv)
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| H A D | nwc_s1.F | 25 double precision threquiv
48 threquiv = 0.01d00
56 & threquiv,groupname)
78 call sym_nwc(geom,my_rtdb,nata,.false.,1.0d00,threquiv)
83 call sym_geom_project(geom, threquiv)
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| H A D | nwc_gen.F | 28 double precision threquiv
78 if (.not.rtdb_get(my_rtdb,'drdy:threquiv',mt_dbl,1,threquiv))
92 & threquiv,groupname,velocities)
114 call sym_nwc(geom,my_rtdb,nata,.false.,1.0d00,threquiv,nops,
129 call sym_geom_project(geom, threquiv)
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| H A D | drdy_input.F | 83 double precision threquiv
87 threquiv = 1d-2
105 status = inp_f(threquiv)
113 if (.not. rtdb_put(rtdb,'drdy:threquiv',mt_dbl,1,threquiv))
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/symmetry/ |
| H A D | sym_map.F | 2 & acord, oprint, ilbl, threquiv)
13 double precision threquiv
54 tol=threquiv
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| H A D | sym_nwc.F | 24 subroutine sym_nwc(geom,rtdb,nata,oprint,scale,threquiv,nops) argument
91 $ mass_new, geom_invnucexp(1,geom),invnucexp_new,threquiv)
129 $ oprint,INT_MB(ilbl), threquiv)
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| H A D | dosymops.F | 27 $ invnucexp, invnucexp_new, threquiv)
37 double precision tol, threquiv
58 tol = threquiv
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/symmetry/ |
| H A D | sym_map.F | 2 & acord, oprint, ilbl, threquiv)
13 double precision threquiv
54 tol=threquiv
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| H A D | sym_nwc.F | 24 subroutine sym_nwc(geom,rtdb,nata,oprint,scale,threquiv,nops) argument
91 $ mass_new, geom_invnucexp(1,geom),invnucexp_new,threquiv)
129 $ oprint,INT_MB(ilbl), threquiv)
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| H A D | dosymops.F | 27 $ invnucexp, invnucexp_new, threquiv)
37 double precision tol, threquiv
58 tol = threquiv
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