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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/rt_tddft/propagators/
H A Dprop_rk4.F50 integer imat
65 do imat=1,nmats
171 $ params%ns_mo, z1, g_zfock_mo(imat), g_zdens_mo(imat),
176 call mat_hermconj(g_zfock_mo(imat), g_ztemp3_mo(imat))
179 $ params%ns_mo, z1, g_zdens_mo(imat), g_ztemp3_mo(imat),
184 call ga_zadd(z1, g_ztmp1_mo(imat), zn1, g_ztmp2_mo(imat),
210 call mat_hermconj(g_zfock_mo(imat), g_ztemp3_mo(imat))
220 call ga_zadd(z1, g_ztmp1_mo(imat), zn1, g_ztmp2_mo(imat),
245 call mat_hermconj(g_zfock_mo(imat), g_ztemp3_mo(imat))
255 call ga_zadd(z1, g_ztmp1_mo(imat), zn1, g_ztmp2_mo(imat),
[all …]
H A Dprop_magnus_ord2_interpol.F171 $ g_zdens_pdt(imat), "P'(t+dt) "//amat(imat))
180 $ g_zfock_pdt(imat), "F'(t+dt) "//amat(imat))
203 $ g_zfock_n12dt(imat), g_zfock_p12dt(imat))
208 g_zdens(imat) = g_zdens_mo(imat)
210 call ga_copy (g_zdens(imat), g_zdens_pdt(imat))
213 $ g_zfock_p12dt(imat), g_zdens_pdt(imat))
246 $ g_zdens_pdt(imat), g_zdens_ao(imat))
255 $ g_zfock_ao(imat), g_zfock_pdt(imat))
275 $ g_zfock_p12dt(imat), g_zdens_pdt(imat))
287 diff(imat) = abs (norm1(imat) - norm2(imat))
[all …]
H A Dprop_euler.F45 integer imat
74 do imat = 1, nmats
108 do imat = 1, nmats
110 $ g_zdens_mo(imat), g_zdens_ao(imat))
116 do imat = 1, nmats
118 $ g_zfock_ao(imat), g_zfock_mo(imat))
125 do imat = 1, nmats
129 $ z1, g_zdens_mo(imat), g_zfock_mo(imat),
134 $ z1, g_zfock_mo(imat), g_zdens_mo(imat),
138 $ g_ztmp1_mo(imat), g_ztmp1_mo(imat))
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/rt_tddft/propagators/
H A Dprop_rk4.F50 integer imat
65 do imat=1,nmats
171 $ params%ns_mo, z1, g_zfock_mo(imat), g_zdens_mo(imat),
176 call mat_hermconj(g_zfock_mo(imat), g_ztemp3_mo(imat))
179 $ params%ns_mo, z1, g_zdens_mo(imat), g_ztemp3_mo(imat),
184 call ga_zadd(z1, g_ztmp1_mo(imat), zn1, g_ztmp2_mo(imat),
210 call mat_hermconj(g_zfock_mo(imat), g_ztemp3_mo(imat))
220 call ga_zadd(z1, g_ztmp1_mo(imat), zn1, g_ztmp2_mo(imat),
245 call mat_hermconj(g_zfock_mo(imat), g_ztemp3_mo(imat))
255 call ga_zadd(z1, g_ztmp1_mo(imat), zn1, g_ztmp2_mo(imat),
[all …]
H A Dprop_magnus_ord2_interpol.F171 $ g_zdens_pdt(imat), "P'(t+dt) "//amat(imat))
180 $ g_zfock_pdt(imat), "F'(t+dt) "//amat(imat))
203 $ g_zfock_n12dt(imat), g_zfock_p12dt(imat))
208 g_zdens(imat) = g_zdens_mo(imat)
210 call ga_copy (g_zdens(imat), g_zdens_pdt(imat))
213 $ g_zfock_p12dt(imat), g_zdens_pdt(imat))
246 $ g_zdens_pdt(imat), g_zdens_ao(imat))
255 $ g_zfock_ao(imat), g_zfock_pdt(imat))
275 $ g_zfock_p12dt(imat), g_zdens_pdt(imat))
287 diff(imat) = abs (norm1(imat) - norm2(imat))
[all …]
H A Dprop_euler.F45 integer imat
74 do imat = 1, nmats
108 do imat = 1, nmats
110 $ g_zdens_mo(imat), g_zdens_ao(imat))
116 do imat = 1, nmats
118 $ g_zfock_ao(imat), g_zfock_mo(imat))
125 do imat = 1, nmats
129 $ z1, g_zdens_mo(imat), g_zfock_mo(imat),
134 $ z1, g_zfock_mo(imat), g_zdens_mo(imat),
138 $ g_ztmp1_mo(imat), g_ztmp1_mo(imat))
[all …]
/dports/cad/calculix-ccx/CalculiX/ccx_2.18/src/
H A Dmaterialdata_me.f68 call ident2(rhcon(0,1,imat),t1l,nrhcon(imat),two,id)
79 & (rhcon(1,id+1,imat)-rhcon(1,id,imat))*
81 & (rhcon(0,id+1,imat)-rhcon(0,id,imat))
228 alph(k)=alcon(k,1,imat)*(t1l-alzero(imat))
232 alph(k)=alcon(k,1,imat)*(t1l-alzero(imat))
236 alph(k)=alcon(k,id,imat)*(t1l-alzero(imat))
241 & (alcon(k,id+1,imat)-alcon(k,id,imat))*
243 & (alcon(0,id+1,imat)-alcon(0,id,imat)))
268 & (alcon(k,id+1,imat)-alcon(k,id,imat))*
270 & (alcon(0,id+1,imat)-alcon(0,id,imat)))
[all …]
H A Dmaterialdata_tg.f38 call ident2(rhcon(0,1,imat),t1l,nrhcon(imat),two,id)
43 rho=rhcon(1,1,imat)
45 rho=rhcon(1,1,imat)
50 & (rhcon(1,id+1,imat)-rhcon(1,id,imat))*
52 & (rhcon(0,id+1,imat)-rhcon(0,id,imat))
57 call ident2(shcon(0,1,imat),t1l,nshcon(imat),four,id)
71 & (shcon(1,id+1,imat)-shcon(1,id,imat))*
73 & (shcon(0,id+1,imat)-shcon(0,id,imat))
75 & (shcon(2,id+1,imat)-shcon(2,id,imat))*
77 & (shcon(0,id+1,imat)-shcon(0,id,imat))
[all …]
H A Dmaterialdata_th.f41 ncond=ncocon(1,imat)
46 call ident2(rhcon(0,1,imat),t1l,nrhcon(imat),two,id)
50 rho=rhcon(1,1,imat)
57 & (rhcon(1,id+1,imat)-rhcon(1,id,imat))*
59 & (rhcon(0,id+1,imat)-rhcon(0,id,imat))
64 call ident2(shcon(0,1,imat),t1l,nshcon(imat),four,id)
75 & (shcon(1,id+1,imat)-shcon(1,id,imat))*
77 & (shcon(0,id+1,imat)-shcon(0,id,imat))
103 call ident2(cocon(0,1,imat),t1l,ncocon(2,imat),seven,id)
124 & (cocon(k,id+1,imat)-cocon(k,id,imat))*
[all …]
H A Dmaterialdata_cp_sec.f43 call ident2(shcon(0,1,imat),t1l,nshcon(imat),four,id)
51 cp=(shcon(0,1,imat)-physcon(1))*shcon(1,1,imat)
53 cp=cp+(shcon(0,i,imat)-shcon(0,i-1,imat))*
54 & (shcon(1,i,imat)+shcon(1,i-1,imat))/2.d0
56 cp=cp+(t1l-shcon(0,nshcon(imat),imat))*
57 & (shcon(1,nshcon(imat),imat))
61 & (shcon(1,id+1,imat)-shcon(1,id,imat))*
63 & (shcon(0,id+1,imat)-shcon(0,id,imat))
66 cp=cp+(shcon(0,i,imat)-shcon(0,i-1,imat))*
67 & (shcon(1,i,imat)+shcon(1,i-1,imat))/2.d0
[all …]
H A Dmaterialdata_em.f34 nelconst=nelcon(1,imat)
38 call ident2(alcon(0,1,imat),t1l,nalcon(2,imat),seven,id)
45 do k=1,nalcon(1,imat)
49 do k=1,nalcon(1,imat)
53 do k=1,nalcon(1,imat)
57 do k=1,nalcon(1,imat)
59 & (alcon(k,id+1,imat)-alcon(k,id,imat))*
61 & (alcon(0,id+1,imat)-alcon(0,id,imat)))
67 call ident2(elcon(0,1,imat),t1l,nelcon(2,imat),ncmat_+1,id)
85 & (elcon(k,id+1,imat)-elcon(k,id,imat))*
[all …]
H A Dsurfacebehaviors.f56 if(imat.eq.0) then
101 if(nelcon(1,imat).ne.-51) nelcon(1,imat)=max(nelcon(1,imat),2)
102 nelcon(2,imat)=1
117 elcon(3,1,imat)=1.5d0
153 elcon(1,1,imat)=dlog(100.d0)/elcon(1,1,imat)
211 & elcon(2,1,imat)
238 & elcon(1,1,imat)
284 nelcon(1,imat)=-51
364 if(plicon(2*i+2,1,imat)-plicon(2*i,1,imat).lt.1.d-10) then
365 plicon(2*i+2,1,imat)=plicon(2*i,1,imat)+1.d-10
[all …]
H A Dmaterialdata_sp.f55 if(nplicon(1,imat).ne.0) then
60 call ident2(plicon(0,1,imat),t1l,nplicon(0,imat),
75 & imat,itemp,i,kin)
89 nelconst=nelcon(1,imat)
90 call ident2(elcon(0,1,imat),t1l,nelcon(2,imat),ncmat_+1,id)
91 if(nelcon(2,imat).eq.0) then
93 elseif(nelcon(2,imat).eq.1) then
95 elconloc(k)=elcon(k,1,imat)
99 elconloc(k)=elcon(k,1,imat)
108 & (elcon(k,id+1,imat)-elcon(k,id,imat))*
[all …]
H A Dmaterialdata_dvi.f32 dvi=shcon(2,1,imat)
34 call ident2(shcon(0,1,imat),t1l,nshcon(imat),four,id)
35 if(nshcon(imat).eq.0) then
37 elseif(nshcon(imat).eq.1) then
38 dvi=shcon(2,1,imat)
40 dvi=shcon(2,1,imat)
41 elseif(id.eq.nshcon(imat)) then
42 dvi=shcon(2,id,imat)
44 dvi=shcon(2,id,imat)+
45 & (shcon(2,id+1,imat)-shcon(2,id,imat))*
[all …]
H A Dmaterialdata_cond.f32 ncoconst=ncocon(1,imat)
45 call ident2(cocon(0,1,imat),t1l,ncocon(2,imat),seven,id)
46 if(ncocon(2,imat).eq.0) then
49 elseif(ncocon(2,imat).eq.1) then
50 cond=cocon(1,1,imat)
52 cond=cocon(1,1,imat)
54 cond=cocon(1,id,imat)
56 cond=(cocon(1,id,imat)+
57 & (cocon(1,id+1,imat)-cocon(1,id,imat))*
58 & (t1l-cocon(0,id,imat))/
[all …]
H A Dmaterialdata_rho.f32 rho=rhcon(1,1,imat)
34 call ident2(rhcon(0,1,imat),t1l,nrhcon(imat),two,id)
35 if(nrhcon(imat).eq.0) then
37 elseif(nrhcon(imat).eq.1) then
38 rho=rhcon(1,1,imat)
40 rho=rhcon(1,1,imat)
41 elseif(id.eq.nrhcon(imat)) then
42 rho=rhcon(1,id,imat)
44 rho=rhcon(1,id,imat)+
45 & (rhcon(1,id+1,imat)-rhcon(1,id,imat))*
[all …]
H A Dmaterialdata_cp.f32 call ident2(shcon(0,1,imat),t1l,nshcon(imat),four,id)
33 if(nshcon(imat).eq.0) then
35 elseif(nshcon(imat).eq.1) then
36 cp=shcon(1,1,imat)
38 cp=shcon(1,1,imat)
39 elseif(id.eq.nshcon(imat)) then
40 cp=shcon(1,id,imat)
42 cp=shcon(1,id,imat)+
43 & (shcon(1,id+1,imat)-shcon(1,id,imat))*
44 & (t1l-shcon(0,id,imat))/
[all …]
/dports/math/superlu/superlu-5.2.2/TESTING/MATGEN/
H A Dslatb4.c134 if (*imat == 1) { in slatb4_slu()
158 if (*imat == 5) { in slatb4_slu()
166 if (*imat == 7) { in slatb4_slu()
184 if (*imat == 1) { in slatb4_slu()
208 if (*imat == 8) { in slatb4_slu()
278 if (*imat == 5 || *imat == 11) { in slatb4_slu()
280 } else if (*imat == 6 || *imat == 12) { in slatb4_slu()
375 if (*imat == 5 || *imat == 11) { in slatb4_slu()
377 } else if (*imat == 6 || *imat == 12) { in slatb4_slu()
437 if (*imat == 2 || *imat == 8) { in slatb4_slu()
[all …]
H A Dclatb4.c135 if (*imat == 1) { in clatb4_slu()
159 if (*imat == 5) { in clatb4_slu()
167 if (*imat == 7) { in clatb4_slu()
185 if (*imat == 1) { in clatb4_slu()
209 if (*imat == 8) { in clatb4_slu()
279 if (*imat == 5 || *imat == 11) { in clatb4_slu()
281 } else if (*imat == 6 || *imat == 12) { in clatb4_slu()
378 if (*imat == 5 || *imat == 11) { in clatb4_slu()
380 } else if (*imat == 6 || *imat == 12) { in clatb4_slu()
441 if (*imat == 2 || *imat == 8) { in clatb4_slu()
[all …]
H A Dzlatb4.c136 if (*imat == 1) { in zlatb4_slu()
160 if (*imat == 5) { in zlatb4_slu()
168 if (*imat == 7) { in zlatb4_slu()
186 if (*imat == 1) { in zlatb4_slu()
210 if (*imat == 8) { in zlatb4_slu()
279 if (*imat == 5 || *imat == 11) { in zlatb4_slu()
281 } else if (*imat == 6 || *imat == 12) { in zlatb4_slu()
375 if (*imat == 5 || *imat == 11) { in zlatb4_slu()
377 } else if (*imat == 6 || *imat == 12) { in zlatb4_slu()
435 if (*imat == 2 || *imat == 8) { in zlatb4_slu()
[all …]
H A Ddlatb4.c132 if (*imat == 1) { in dlatb4_slu()
156 if (*imat == 5) { in dlatb4_slu()
164 if (*imat == 7) { in dlatb4_slu()
181 if (*imat == 1) { in dlatb4_slu()
205 if (*imat == 8) { in dlatb4_slu()
273 if (*imat == 5 || *imat == 11) { in dlatb4_slu()
275 } else if (*imat == 6 || *imat == 12) { in dlatb4_slu()
370 if (*imat == 5 || *imat == 11) { in dlatb4_slu()
372 } else if (*imat == 6 || *imat == 12) { in dlatb4_slu()
433 if (*imat == 2 || *imat == 8) { in dlatb4_slu()
[all …]
/dports/multimedia/opentoonz/opentoonz-1.5.0/thirdparty/superlu/SuperLU_4.1/TESTING/MATGEN/
H A Dzlatb4.c137 if (*imat == 1) { in zlatb4_()
161 if (*imat == 5) { in zlatb4_()
169 if (*imat == 7) { in zlatb4_()
187 if (*imat == 1) { in zlatb4_()
211 if (*imat == 8) { in zlatb4_()
281 if (*imat == 5 || *imat == 11) { in zlatb4_()
283 } else if (*imat == 6 || *imat == 12) { in zlatb4_()
380 if (*imat == 5 || *imat == 11) { in zlatb4_()
382 } else if (*imat == 6 || *imat == 12) { in zlatb4_()
443 if (*imat == 2 || *imat == 8) { in zlatb4_()
[all …]
H A Dclatb4.c136 if (*imat == 1) { in clatb4_()
160 if (*imat == 5) { in clatb4_()
168 if (*imat == 7) { in clatb4_()
186 if (*imat == 1) { in clatb4_()
210 if (*imat == 8) { in clatb4_()
280 if (*imat == 5 || *imat == 11) { in clatb4_()
282 } else if (*imat == 6 || *imat == 12) { in clatb4_()
379 if (*imat == 5 || *imat == 11) { in clatb4_()
381 } else if (*imat == 6 || *imat == 12) { in clatb4_()
442 if (*imat == 2 || *imat == 8) { in clatb4_()
[all …]
H A Dslatb4.c135 if (*imat == 1) { in slatb4_()
159 if (*imat == 5) { in slatb4_()
167 if (*imat == 7) { in slatb4_()
185 if (*imat == 1) { in slatb4_()
209 if (*imat == 8) { in slatb4_()
279 if (*imat == 5 || *imat == 11) { in slatb4_()
281 } else if (*imat == 6 || *imat == 12) { in slatb4_()
376 if (*imat == 5 || *imat == 11) { in slatb4_()
378 } else if (*imat == 6 || *imat == 12) { in slatb4_()
441 if (*imat == 2 || *imat == 8) { in slatb4_()
[all …]
H A Ddlatb4.c133 if (*imat == 1) { in dlatb4_()
157 if (*imat == 5) { in dlatb4_()
165 if (*imat == 7) { in dlatb4_()
183 if (*imat == 1) { in dlatb4_()
207 if (*imat == 8) { in dlatb4_()
277 if (*imat == 5 || *imat == 11) { in dlatb4_()
279 } else if (*imat == 6 || *imat == 12) { in dlatb4_()
374 if (*imat == 5 || *imat == 11) { in dlatb4_()
376 } else if (*imat == 6 || *imat == 12) { in dlatb4_()
439 if (*imat == 2 || *imat == 8) { in dlatb4_()
[all …]

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