/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/rt_tddft/propagators/ |
H A D | prop_rk4.F | 50 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 …]
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H A D | prop_magnus_ord2_interpol.F | 171 $ 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 …]
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H A D | prop_euler.F | 45 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/rt_tddft/propagators/ |
H A D | prop_rk4.F | 50 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 …]
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H A D | prop_magnus_ord2_interpol.F | 171 $ 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 …]
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H A D | prop_euler.F | 45 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 …]
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/dports/cad/calculix-ccx/CalculiX/ccx_2.18/src/ |
H A D | materialdata_me.f | 68 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 …]
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H A D | materialdata_tg.f | 38 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 …]
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H A D | materialdata_th.f | 41 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 …]
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H A D | materialdata_cp_sec.f | 43 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 …]
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H A D | materialdata_em.f | 34 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 …]
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H A D | surfacebehaviors.f | 56 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 …]
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H A D | materialdata_sp.f | 55 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 …]
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H A D | materialdata_dvi.f | 32 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 …]
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H A D | materialdata_cond.f | 32 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 …]
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H A D | materialdata_rho.f | 32 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 …]
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H A D | materialdata_cp.f | 32 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 …]
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/dports/math/superlu/superlu-5.2.2/TESTING/MATGEN/ |
H A D | slatb4.c | 134 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 …]
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H A D | clatb4.c | 135 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 …]
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H A D | zlatb4.c | 136 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 …]
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H A D | dlatb4.c | 132 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 …]
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/dports/multimedia/opentoonz/opentoonz-1.5.0/thirdparty/superlu/SuperLU_4.1/TESTING/MATGEN/ |
H A D | zlatb4.c | 137 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 …]
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H A D | clatb4.c | 136 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 …]
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H A D | slatb4.c | 135 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 …]
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H A D | dlatb4.c | 133 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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