| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/kbpp/ |
| H A D | integrate_kbpp_band_stress_local_new.F | 16 > nray,G_ray,dvl_ray,dvnl_ray,
42 integer nray
43 double precision G_ray(nray)
44 double precision dvl_ray(nray,2)
45 double precision dvnl_ray(nray,2,0:lmax,2)
46 double precision rho_sc_k_ray(nray,2)
47 double precision tmp_ray(nray)
93 > nray,
101 call kbpp_band_filter_ray(nray,G_ray,ecut,dvl_ray)
109 call kbpp_filter_ray(nray,G_ray,ecut,rho_sc_k_ray)
[all …]
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| H A D | integrate_kbpp_e_band_stress_local_new.F | 17 > nray,G_ray,dvl_ray,dvnl_ray,
45 integer nray
46 double precision G_ray(nray)
47 double precision dvl_ray(nray,2)
48 double precision dvnl_ray(nray,2,0:(lmax+n_extra),2)
49 double precision rho_sc_k_ray(nray,2)
50 double precision tmp_ray(nray)
108 > nray,
116 call kbpp_band_filter_ray(nray,G_ray,ecut,dvl_ray)
140 > nray,0.0d0,0.0d0,
[all …]
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| H A D | integrate_kbpp_band_local_new.F | 12 > nray,G_ray,vl_ray,vnl_ray,
41 integer nray
42 double precision G_ray(nray)
43 double precision vl_ray(nray,2)
44 double precision vnl_ray(nray,0:lmax,2)
45 double precision rho_sc_k_ray(nray,2,2)
46 double precision tmp_ray(nray)
107 > nray,
116 call kbpp_band_filter_ray(nray,G_ray,ecut,vl_ray)
136 call nwpw_spline(G_ray(2),vl_ray(2,1),nray-1,yp1,0.0d0,
[all …]
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| H A D | integrate_kbpp_e_band_local_new.F | 12 > nray,G_ray,vl_ray,vnl_ray,
43 integer nray
44 double precision G_ray(nray)
45 double precision vl_ray(nray,2)
46 double precision vnl_ray(nray,0:(lmax+n_extra),2)
47 double precision rho_sc_k_ray(nray,2,2)
48 double precision tmp_ray(nray)
151 > nray,
160 call kbpp_band_filter_ray(nray,G_ray,ecut,vl_ray)
164 call kbpp_band_filter_ray(nray,G_ray,wcut,
[all …]
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| H A D | integrate_kbpp_band_ray.F | 7 > nray,G_ray,vl_ray,vnl_ray,
24 integer nray
25 double precision G_ray(nray)
26 double precision vl_ray(nray)
27 double precision vnl_ray(nray,0:lmax)
31 double precision rho_sc_k_ray(nray,2)
76 call dcopy(nray,0.0d0,0,vl_ray,1)
77 call dcopy((lmax+1)*nray,0.0d0,0,vnl_ray,1)
78 call dcopy(2*nray,0.0d0,0,rho_sc_k_ray,1)
80 DO 700 k1=2,nray
[all …]
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| H A D | kbpp_band_ray.F | 92 integer nray
100 nray = Gmax/dG + 1.0d0
101 if (nray.lt.10) nray = 10
103 kbpp_band_calc_nray = nray
119 integer i,nray
128 nray = kbpp_band_calc_nray(nfft1,nfft2,nfft3,G)
130 do i=1,nray
142 subroutine kbpp_band_filter_ray(nray,G_ray,ecut,V_ray) argument
144 integer nray local
156 do i=1,nray
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| H A D | integrate_kbpp_band_stress_ray.F | 31 integer nray
32 double precision G_ray(nray)
33 double precision dvl_ray(nray)
34 double precision dvnl_ray(nray,2,0:lmax)
38 double precision rho_sc_k_ray(nray)
87 call dcopy(nray,0.0d0,0,dvl_ray,1)
88 call dcopy(2*(lmax+1)*nray,0.0d0,0,dvnl_ray,1)
89 call dcopy(nray,0.0d0,0,rho_sc_k_ray,1)
91 DO 700 k1=2,nray
196 call Parallel_Vector_SumAll(nray,rho_sc_k_ray)
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/kbpp/ |
| H A D | integrate_kbpp_band_stress_local_new.F | 16 > nray,G_ray,dvl_ray,dvnl_ray,
42 integer nray
43 double precision G_ray(nray)
44 double precision dvl_ray(nray,2)
45 double precision dvnl_ray(nray,2,0:lmax,2)
46 double precision rho_sc_k_ray(nray,2)
47 double precision tmp_ray(nray)
93 > nray,
101 call kbpp_band_filter_ray(nray,G_ray,ecut,dvl_ray)
109 call kbpp_filter_ray(nray,G_ray,ecut,rho_sc_k_ray)
[all …]
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| H A D | integrate_kbpp_e_band_stress_local_new.F | 17 > nray,G_ray,dvl_ray,dvnl_ray,
45 integer nray
46 double precision G_ray(nray)
47 double precision dvl_ray(nray,2)
48 double precision dvnl_ray(nray,2,0:(lmax+n_extra),2)
49 double precision rho_sc_k_ray(nray,2)
50 double precision tmp_ray(nray)
108 > nray,
116 call kbpp_band_filter_ray(nray,G_ray,ecut,dvl_ray)
140 > nray,0.0d0,0.0d0,
[all …]
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| H A D | integrate_kbpp_band_local_new.F | 12 > nray,G_ray,vl_ray,vnl_ray,
41 integer nray
42 double precision G_ray(nray)
43 double precision vl_ray(nray,2)
44 double precision vnl_ray(nray,0:lmax,2)
45 double precision rho_sc_k_ray(nray,2,2)
46 double precision tmp_ray(nray)
107 > nray,
116 call kbpp_band_filter_ray(nray,G_ray,ecut,vl_ray)
136 call nwpw_spline(G_ray(2),vl_ray(2,1),nray-1,yp1,0.0d0,
[all …]
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| H A D | integrate_kbpp_e_band_local_new.F | 12 > nray,G_ray,vl_ray,vnl_ray,
43 integer nray
44 double precision G_ray(nray)
45 double precision vl_ray(nray,2)
46 double precision vnl_ray(nray,0:(lmax+n_extra),2)
47 double precision rho_sc_k_ray(nray,2,2)
48 double precision tmp_ray(nray)
151 > nray,
160 call kbpp_band_filter_ray(nray,G_ray,ecut,vl_ray)
164 call kbpp_band_filter_ray(nray,G_ray,wcut,
[all …]
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| H A D | integrate_kbpp_band_ray.F | 7 > nray,G_ray,vl_ray,vnl_ray,
24 integer nray
25 double precision G_ray(nray)
26 double precision vl_ray(nray)
27 double precision vnl_ray(nray,0:lmax)
31 double precision rho_sc_k_ray(nray,2)
76 call dcopy(nray,0.0d0,0,vl_ray,1)
77 call dcopy((lmax+1)*nray,0.0d0,0,vnl_ray,1)
78 call dcopy(2*nray,0.0d0,0,rho_sc_k_ray,1)
80 DO 700 k1=2,nray
[all …]
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| H A D | kbpp_band_ray.F | 92 integer nray
100 nray = Gmax/dG + 1.0d0
101 if (nray.lt.10) nray = 10
103 kbpp_band_calc_nray = nray
119 integer i,nray
128 nray = kbpp_band_calc_nray(nfft1,nfft2,nfft3,G)
130 do i=1,nray
142 subroutine kbpp_band_filter_ray(nray,G_ray,ecut,V_ray) argument
144 integer nray local
156 do i=1,nray
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/kbpp/ |
| H A D | integrate_kbppv3_new.f | 11 > nray,Gmax_ray,G_ray,vl_ray,vnl_ray, argument
42 integer nray local
44 double precision G_ray(nray)
45 double precision vl_ray(nray,2)
46 double precision vnl_ray(nray,0:lmax,2)
47 double precision rho_sc_k_ray(nray,2,2)
48 double precision tmp_ray(nray)
122 > nray,
131 call kbpp_filter_ray(nray,G_ray,ecut,vl_ray)
151 call nwpw_spline(G_ray(2),vl_ray(2,1),nray-1,yp1,0.0d0,
[all …]
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| H A D | integrate_kbppv3d_new.f | 11 > nray,Gmax_ray,G_ray,vl_ray,vnl_ray, argument
42 integer nray local
44 double precision G_ray(nray)
45 double precision vl_ray(nray,2)
46 double precision vnl_ray(nray,0:lmax,2)
47 double precision rho_sc_k_ray(nray,2,2)
48 double precision tmp_ray(nray)
123 > nray,
132 call kbpp_filter_ray(nray,G_ray,ecut,vl_ray)
152 call nwpw_spline(G_ray(2),vl_ray(2,1),nray-1,yp1,0.0d0,
[all …]
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| H A D | integrate_paw_ray.F | 33 integer nray
34 double precision G_ray(nray)
35 double precision vl_ray(nray)
36 double precision vlpaw_ray(nray)
37 double precision vnl_ray(nray,nbasis)
72 call dcopy(nray,0.0d0,0,vl_ray,1)
73 call dcopy(nray,0.0d0,0,vlpaw_ray,1)
74 call dcopy(nbasis*nray,0.0d0,0,vnl_ray,1)
76 DO 700 k1=2,nray
177 call Parallel_Vector_SumAll(nray,vl_ray)
[all …]
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| H A D | kbpp_ray.F | 103 integer nray local
111 nray = Gmax/dG + 1.0d0
112 if (nray.lt.10) nray = 10
114 kbpp_calc_nray = nray
130 integer i,nray local
139 nray = kbpp_calc_nray(nfft1,nfft2,nfft3,unita)
140 do i=1,nray
152 subroutine kbpp_filter_ray(nray,G_ray,ecut,V_ray) argument
154 integer nray local
170 do i=1,nray
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| H A D | integrate_stress_ray.F | 32 integer nray
33 double precision G_ray(nray)
34 double precision dvl_ray(nray)
35 double precision dvnl_ray(nray,2,0:lmax)
39 double precision rho_sc_k_ray(nray)
90 call dcopy(nray,0.0d0,0,dvl_ray,1)
91 call dcopy(2*(lmax+1)*nray,0.0d0,0,dvnl_ray,1)
92 call dcopy(nray,0.0d0,0,rho_sc_k_ray,1)
94 DO 700 k1=2,nray
193 call Parallel_Vector_SumAll(nray,rho_sc_k_ray)
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/kbpp/ |
| H A D | integrate_kbppv3_new.f | 11 > nray,Gmax_ray,G_ray,vl_ray,vnl_ray,
42 integer nray
44 double precision G_ray(nray)
45 double precision vl_ray(nray,2)
46 double precision vnl_ray(nray,0:lmax,2)
47 double precision rho_sc_k_ray(nray,2,2)
48 double precision tmp_ray(nray)
122 > nray,
131 call kbpp_filter_ray(nray,G_ray,ecut,vl_ray)
151 call nwpw_spline(G_ray(2),vl_ray(2,1),nray-1,yp1,0.0d0,
[all …]
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| H A D | integrate_kbppv3d_new.f | 11 > nray,Gmax_ray,G_ray,vl_ray,vnl_ray,
42 integer nray
44 double precision G_ray(nray)
45 double precision vl_ray(nray,2)
46 double precision vnl_ray(nray,0:lmax,2)
47 double precision rho_sc_k_ray(nray,2,2)
48 double precision tmp_ray(nray)
123 > nray,
132 call kbpp_filter_ray(nray,G_ray,ecut,vl_ray)
152 call nwpw_spline(G_ray(2),vl_ray(2,1),nray-1,yp1,0.0d0,
[all …]
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| H A D | integrate_paw_ray.F | 33 integer nray
34 double precision G_ray(nray)
35 double precision vl_ray(nray)
36 double precision vlpaw_ray(nray)
37 double precision vnl_ray(nray,nbasis)
72 call dcopy(nray,0.0d0,0,vl_ray,1)
73 call dcopy(nray,0.0d0,0,vlpaw_ray,1)
74 call dcopy(nbasis*nray,0.0d0,0,vnl_ray,1)
76 DO 700 k1=2,nray
177 call Parallel_Vector_SumAll(nray,vl_ray)
[all …]
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| H A D | kbpp_ray.F | 103 integer nray
111 nray = Gmax/dG + 1.0d0
112 if (nray.lt.10) nray = 10
114 kbpp_calc_nray = nray
130 integer i,nray
139 nray = kbpp_calc_nray(nfft1,nfft2,nfft3,unita)
140 do i=1,nray
152 subroutine kbpp_filter_ray(nray,G_ray,ecut,V_ray) argument
154 integer nray local
170 do i=1,nray
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/utilities/ |
| H A D | nwpw_kbpp_ray.F | 91 integer nray
99 nray = Gmax/dG + 1.0d0
100 if (nray.lt.10) nray = 10
102 nwpw_kbpp_calc_nray = nray
119 integer i,nray
128 nray = nwpw_kbpp_calc_nray(nfft1,nfft2,nfft3,unita)
129 do i=1,nray
141 subroutine nwpw_kbpp_filter_ray(nray,G_ray,ecut,V_ray) argument
143 integer nray local
159 do i=1,nray
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/utilities/ |
| H A D | nwpw_kbpp_ray.F | 91 integer nray
99 nray = Gmax/dG + 1.0d0
100 if (nray.lt.10) nray = 10
102 nwpw_kbpp_calc_nray = nray
119 integer i,nray
128 nray = nwpw_kbpp_calc_nray(nfft1,nfft2,nfft3,unita)
129 do i=1,nray
141 subroutine nwpw_kbpp_filter_ray(nray,G_ray,ecut,V_ray) argument
143 integer nray local
159 do i=1,nray
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| /dports/graphics/rayshade/rayshade.4.0/libray/libobj/ |
| H A D | cone.c | 136 Vector nray, npos; local
146 nray = newray.dir;
150 a = nray.x * nray.x + nray.y * nray.y - nray.z*nray.z;
151 b = nray.x * npos.x + nray.y * npos.y - nray.z*npos.z;
159 zpos = npos.z + t1 * nray.z;
179 zpos = npos.z + t1 * nray.z;
181 zpos = npos.z + t2 * nray.z;
188 zpos = npos.z + t2 * nray.z;
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