/dports/science/nwchem-data/nwchem-7.0.2-release/src/basis/ |
H A D | libcheck.F | 73 nprim = 0 104 nprim = nprim + 1 122 nprim = nprim + 1 145 integer nprim local 147 integer rex(nprim) 160 do ip = 1,nprim 199 do ip = 1,nprim 214 do ip = 1,nprim 224 do ip = 1,nprim 269 do ip = 1,nprim [all …]
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H A D | testbasis.F | 26 integer rtdb, geom, basis, ngen,nprim, iang 94 write(LuOut,*)' user:query: nprim cont 1 ',nprim 97 if (nprim*ngen.gt.lexcf) call errquit 104 do 00100 i=1,nprim 112 if (nprim*ngen.gt.lexcf) call errquit 121 do 00200 i=1,nprim 127 status = bas_setu_exponent(basis,1,exp,(nprim+1)) 129 status = bas_setu_exponent(basis,1,exp,nprim) 130 status = bas_setu_coeff(basis,1,coeff,nprim*ngen) 140 if (nprim*ngen.gt.lexcf) call errquit [all …]
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H A D | bas_blasP.F | 26 integer nprim ! [input] no. of primitives 28 double precision expnt(nprim) ! [input] exponents 60 integer nprim ! [input] no. of primitives 130 size_add = nprim*ngen + nprim 166 $ ngen*nprim 200 $ + nprim 202 $ + nprim*ngen 217 infbs_cont(CONT_NPRIM,iu_cont,ind) = nprim 226 & free + nprim + nprim*ngen 240 free = free + nprim [all …]
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H A D | compare.F | 24 integer ip, ig, nprim, ng, nbasis, nwrong, ncomp, nnew 141 integer pmax,cmax,ip,ig,nprim,ng,nbasis 178 nprim = 0 193 if (.not.inp_f(expon(nprim+1))) goto 00003 198 nprim = nprim + 1 231 integer pmax,cmax,ip,ig,nprim,ng,nbasis 268 nprim = 0 290 if (.not.inp_i(coeff(nprim+1))) goto 10003 291 if (.not.inp_f(expon(nprim+1,1))) goto 80001 292 if (.not.inp_f(expon(nprim+1,2))) goto 80001 [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/ |
H A D | libcheck.F | 73 nprim = 0 104 nprim = nprim + 1 122 nprim = nprim + 1 145 integer nprim local 147 integer rex(nprim) 160 do ip = 1,nprim 199 do ip = 1,nprim 214 do ip = 1,nprim 224 do ip = 1,nprim 269 do ip = 1,nprim [all …]
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H A D | testbasis.F | 26 integer rtdb, geom, basis, ngen,nprim, iang 94 write(LuOut,*)' user:query: nprim cont 1 ',nprim 97 if (nprim*ngen.gt.lexcf) call errquit 104 do 00100 i=1,nprim 112 if (nprim*ngen.gt.lexcf) call errquit 121 do 00200 i=1,nprim 127 status = bas_setu_exponent(basis,1,exp,(nprim+1)) 129 status = bas_setu_exponent(basis,1,exp,nprim) 130 status = bas_setu_coeff(basis,1,coeff,nprim*ngen) 140 if (nprim*ngen.gt.lexcf) call errquit [all …]
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H A D | bas_blasP.F | 26 integer nprim ! [input] no. of primitives 28 double precision expnt(nprim) ! [input] exponents 60 integer nprim ! [input] no. of primitives 130 size_add = nprim*ngen + nprim 166 $ ngen*nprim 200 $ + nprim 202 $ + nprim*ngen 217 infbs_cont(CONT_NPRIM,iu_cont,ind) = nprim 226 & free + nprim + nprim*ngen 240 free = free + nprim [all …]
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H A D | compare.F | 24 integer ip, ig, nprim, ng, nbasis, nwrong, ncomp, nnew 141 integer pmax,cmax,ip,ig,nprim,ng,nbasis 178 nprim = 0 193 if (.not.inp_f(expon(nprim+1))) goto 00003 198 nprim = nprim + 1 231 integer pmax,cmax,ip,ig,nprim,ng,nbasis 268 nprim = 0 290 if (.not.inp_i(coeff(nprim+1))) goto 10003 291 if (.not.inp_f(expon(nprim+1,1))) goto 80001 292 if (.not.inp_f(expon(nprim+1,2))) goto 80001 [all …]
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/dports/science/xtb/xtb-6.4.1/src/xtb/ |
H A D | basisset.f90 | 100 basis%nprim (ibf) = nprim 129 basis%nprim (ibf) = thisprimR+nprim 143 call atovlp(0,basis%nprim(ibf),basis%nprim(ibf), & 169 basis%nprim (ibf) = nprim 199 basis%nprim (ibf) = nprim 226 basis%nprim (ibf) = nprim 256 basis%nprim (ibf) = thisprimR+nprim 432 basis%nprim (ibf) = nprim 477 basis%nprim (ibf) = nprim 526 basis%nprim (ibf) = nprim [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/auxil/ |
H A D | int_norm.F | 51 integer basis, nucont, iucont, type, nprim, ngen, ept, cpt, igen 98 nprim = infbs_cont(CONT_NPRIM,iucont,basis) 105 & dbl_mb(mb_exndcf(cpt+igen*nprim,basis)), 106 & type, nprim, norm_typ) 111 & dbl_mb(mb_exndcf(cpt, basis)),0, nprim, norm_typ) 113 & dbl_mb(mb_exndcf(cpt+nprim,basis)), 1, nprim, norm_typ) 117 & dbl_mb(mb_exndcf(cpt, basis)), 0, nprim, norm_typ) 119 & dbl_mb(mb_exndcf(cpt+nprim,basis)), 120 & 1, nprim, norm_typ) 122 & dbl_mb(mb_exndcf(cpt+2*nprim,basis)), [all …]
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H A D | int_norm_2c.F | 68 nprim = infbs_cont(CONT_NPRIM,iucont,basis) 75 & dbl_mb(mb_exndcf(cpt+igen*nprim,basis)), 76 & type, nprim, dbl_mb(i_scr), lscr) 82 & 0, nprim, dbl_mb(i_scr), lscr) 84 & dbl_mb(mb_exndcf(cpt+nprim,basis)), 85 & 1, nprim, dbl_mb(i_scr), lscr) 90 & 0, nprim, dbl_mb(i_scr), lscr) 92 & dbl_mb(mb_exndcf(cpt+nprim,basis)), 93 & 1, nprim, dbl_mb(i_scr), lscr) 95 & dbl_mb(mb_exndcf(cpt+2*nprim,basis)), [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/auxil/ |
H A D | int_norm.F | 51 integer basis, nucont, iucont, type, nprim, ngen, ept, cpt, igen 98 nprim = infbs_cont(CONT_NPRIM,iucont,basis) 105 & dbl_mb(mb_exndcf(cpt+igen*nprim,basis)), 106 & type, nprim, norm_typ) 111 & dbl_mb(mb_exndcf(cpt, basis)),0, nprim, norm_typ) 113 & dbl_mb(mb_exndcf(cpt+nprim,basis)), 1, nprim, norm_typ) 117 & dbl_mb(mb_exndcf(cpt, basis)), 0, nprim, norm_typ) 119 & dbl_mb(mb_exndcf(cpt+nprim,basis)), 120 & 1, nprim, norm_typ) 122 & dbl_mb(mb_exndcf(cpt+2*nprim,basis)), [all …]
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H A D | int_norm_2c.F | 68 nprim = infbs_cont(CONT_NPRIM,iucont,basis) 75 & dbl_mb(mb_exndcf(cpt+igen*nprim,basis)), 76 & type, nprim, dbl_mb(i_scr), lscr) 82 & 0, nprim, dbl_mb(i_scr), lscr) 84 & dbl_mb(mb_exndcf(cpt+nprim,basis)), 85 & 1, nprim, dbl_mb(i_scr), lscr) 90 & 0, nprim, dbl_mb(i_scr), lscr) 92 & dbl_mb(mb_exndcf(cpt+nprim,basis)), 93 & 1, nprim, dbl_mb(i_scr), lscr) 95 & dbl_mb(mb_exndcf(cpt+2*nprim,basis)), [all …]
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/dports/science/simint/simint-v0.8/simint/shell/ |
H A D | shell.c | 29 if(P->nprim == 1) in simint_sort_multi_shellpair() 186 dest->nprim = src->nprim; in simint_copy_shell() 236 G->nprim = nprim; in simint_create_shell() 297 int nprim = 0; in simint_allocate_multi_shellpair2() local 304 batchprim += ((AB[ij].nprim)*(AB[ij].nprim+1))/2; in simint_allocate_multi_shellpair2() 306 batchprim += AB[ij].nprim * AB[ij+1].nprim; in simint_allocate_multi_shellpair2() 359 P->nprim = 0; in simint_fill_multi_shellpair2() 459 int nprim = (same_shell ? (A->nprim * (A->nprim+1))/2 : A->nprim * B->nprim); in simint_fill_multi_shellpair2() local 494 P->nprim += nprim; in simint_fill_multi_shellpair2() 540 int nprim = 0; in simint_cat_multi_shellpair() local [all …]
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H A D | shell.h | 21 int nprim; //!< Number of primitives in this shell member 51 int nprim; //!< Total number of primitive combinations stored (not including padding) member 93 return A->nprim == B->nprim && A->ptr == B->ptr; in compare_shell() 124 void simint_allocate_shell(int nprim, struct simint_shell * G); 185 void simint_create_shell(int nprim, int am, double x, double y, double z,
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/basis/ |
H A D | transformformattetBasistoFreeFormat.f90 | 125 &(CC(J+(I-1)*(nprim)),I = 1, KNTORB) 132 &(CC(J+(I-1)*(nprim)),I = 1, KNTORB) 135 &(CC(J+(I-1)*(nprim)),I = 1, KNTORB) 138 &(CC(J+(I-1)*(nprim)),I = 1, KNTORB) 141 &(CC(J+(I-1)*(nprim)),I = 1, KNTORB) 144 &(CC(J+(I-1)*(nprim)),I = 1, KNTORB) 147 &(CC(J+(I-1)*(nprim)),I = 1, KNTORB) 150 &(CC(J+(I-1)*(nprim)),I = 1, KNTORB) 153 &(CC(J+(I-1)*(nprim)),I = 1, KNTORB) 179 &(CC(J+(M-1)*(nprim)),& [all …]
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/dports/math/vtk6/VTK-6.2.0/Filters/General/ |
H A D | vtkTessellatorFilter.cxx | 1118 int nprim = 0; in RequestData() local 1181 nprim = 1; in RequestData() 1186 nprim = sizeof(linEdgeEdges)/sizeof(linEdgeEdges[0]); in RequestData() 1193 nprim = sizeof(linTriTris)/sizeof(linTriTris[0]); in RequestData() 1198 nprim = sizeof(linTriEdges)/sizeof(linTriEdges[0]); in RequestData() 1206 nprim = sizeof(linQuadTris)/sizeof(linQuadTris[0]); in RequestData() 1223 nprim = sizeof(linTetTris)/sizeof(linTetTris[0]); in RequestData() 1257 nprim = sizeof(linPyrTris)/sizeof(linPyrTris[0]); in RequestData() 1439 for ( tet=0; tet<nprim; ++tet, outconn += 4 ) in RequestData() 1448 for ( tri=0; tri<nprim; ++tri, outconn += 3 ) in RequestData() [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/simint/source/ |
H A D | nwcsimint_test.F | 58 call C_F_POINTER(sh(1)%alpha, p1, shape=[sh(1)%nprim]) 59 call C_F_POINTER(sh(1)%coef, p2, shape=[sh(1)%nprim]) 64 call C_F_POINTER(bra_msh%alpha, p1, shape=[bra_msh%nprim]) 65 call C_F_POINTER(bra_msh%prefac, p2, shape=[bra_msh%nprim]) 68 do i = 1, bra_msh%nprim 94 S shape=[zero_sh(1,1)%nprim]) 96 S shape=[zero_sh(1,1)%nprim]) 99 do i = 1, zero_sh(1,1)%nprim 111 call C_F_POINTER(bra_msh%alpha, p1, shape=[bra_msh%nprim]) 112 call C_F_POINTER(bra_msh%prefac, p2, shape=[bra_msh%nprim]) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/simint/source/ |
H A D | nwcsimint_test.F | 58 call C_F_POINTER(sh(1)%alpha, p1, shape=[sh(1)%nprim]) 59 call C_F_POINTER(sh(1)%coef, p2, shape=[sh(1)%nprim]) 64 call C_F_POINTER(bra_msh%alpha, p1, shape=[bra_msh%nprim]) 65 call C_F_POINTER(bra_msh%prefac, p2, shape=[bra_msh%nprim]) 68 do i = 1, bra_msh%nprim 94 S shape=[zero_sh(1,1)%nprim]) 96 S shape=[zero_sh(1,1)%nprim]) 99 do i = 1, zero_sh(1,1)%nprim 111 call C_F_POINTER(bra_msh%alpha, p1, shape=[bra_msh%nprim]) 112 call C_F_POINTER(bra_msh%prefac, p2, shape=[bra_msh%nprim]) [all …]
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/dports/math/vtk9/VTK-9.1.0/Filters/General/ |
H A D | vtkTessellatorFilter.cxx | 1213 int nprim = 0; in RequestData() local 1281 nprim = 1; in RequestData() 1293 nprim = sizeof(linTriTris) / sizeof(linTriTris[0]); in RequestData() 1323 nprim = sizeof(linTetTris) / sizeof(linTetTris[0]); in RequestData() 1371 nprim = sizeof(linPyrTris) / sizeof(linPyrTris[0]); in RequestData() 1614 for (int tet = 0; tet < nprim; ++tet, outconn += 4) in RequestData() 1621 for (int tri = 0; tri < nprim; ++tri, outconn += 3) in RequestData() 1628 for (int edg = 0; edg < nprim; ++edg, outconn += 2) in RequestData() 1646 for (int tet = 0; tet < nprim; ++tet, outconn += 4) in RequestData() 1653 for (int tri = 0; tri < nprim; ++tri, outconn += 3) in RequestData() [all …]
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/dports/math/vtk8/VTK-8.2.0/Filters/General/ |
H A D | vtkTessellatorFilter.cxx | 1265 int nprim = 0; in RequestData() local 1334 nprim = 1; in RequestData() 1339 nprim = sizeof(linEdgeEdges)/sizeof(linEdgeEdges[0]); in RequestData() 1346 nprim = sizeof(linTriTris)/sizeof(linTriTris[0]); in RequestData() 1351 nprim = sizeof(linTriEdges)/sizeof(linTriEdges[0]); in RequestData() 1359 nprim = sizeof(linQuadTris)/sizeof(linQuadTris[0]); in RequestData() 1376 nprim = sizeof(linTetTris)/sizeof(linTetTris[0]); in RequestData() 1423 nprim = sizeof(linPyrTris)/sizeof(linPyrTris[0]); in RequestData() 1661 for ( tet=0; tet<nprim; ++tet, outconn += 4 ) in RequestData() 1670 for ( tri=0; tri<nprim; ++tri, outconn += 3 ) in RequestData() [all …]
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/include/ |
H A D | Regge.h | 1 Integer facul,prim,nprim,iwork 2 parameter (nprim=11,mxLinRE=36) 3 cbs nprim is the number of prime-numbers 4 dimension facul(nprim,0:mxLinRE),prim(nprim), 5 *iwork(nprim),ihigh(0:mxLinRE)
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/basis/ |
H A D | gaussshell.cc | 60 nprim(nprm), in GaussianShell() 83 nprim(nprm), in GaussianShell() 122 s.get(nprim); in GaussianShell() 138 s.put(nprim); in save_data_state() 142 s.put(exp,nprim); in save_data_state() 144 s.put(coef[i],nprim); in save_data_state() 186 exp = new double[nprim]; in keyval_init() 190 for (i=0; i<nprim; i++) { in keyval_init() 349 for (i=0; i<nprim; i++) { in shell_normalization() 465 for (i=0; i<nprim; i++) in print() [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/ |
H A D | int_nint.F | 232 integer type, nprim, ngen, spcart local 250 if (.not.bas_continfo(ibasin,icnt,type,nprim,ngen,spcart)) 259 if (.not.bas_continfo(jbasin,jcnt,type,nprim,ngen,spcart)) 268 if (.not.bas_continfo(kbasin,kcnt,type,nprim,ngen,spcart)) 277 if (.not.bas_continfo(lbasin,lcnt,type,nprim,ngen,spcart)) 338 integer type, nprim, ngen, spcart local 359 if (.not.bas_ucontinfo(ibasin,icnt,type,nprim,ngen,spcart)) 368 if (.not.bas_ucontinfo(jbasin,jcnt,type,nprim,ngen,spcart)) 377 if (.not.bas_ucontinfo(kbasin,kcnt,type,nprim,ngen,spcart)) 386 if (.not.bas_ucontinfo(lbasin,lcnt,type,nprim,ngen,spcart))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/ |
H A D | int_nint.F | 232 integer type, nprim, ngen, spcart 250 if (.not.bas_continfo(ibasin,icnt,type,nprim,ngen,spcart)) 259 if (.not.bas_continfo(jbasin,jcnt,type,nprim,ngen,spcart)) 268 if (.not.bas_continfo(kbasin,kcnt,type,nprim,ngen,spcart)) 277 if (.not.bas_continfo(lbasin,lcnt,type,nprim,ngen,spcart)) 338 integer type, nprim, ngen, spcart 359 if (.not.bas_ucontinfo(ibasin,icnt,type,nprim,ngen,spcart)) 368 if (.not.bas_ucontinfo(jbasin,jcnt,type,nprim,ngen,spcart)) 377 if (.not.bas_ucontinfo(kbasin,kcnt,type,nprim,ngen,spcart)) 386 if (.not.bas_ucontinfo(lbasin,lcnt,type,nprim,ngen,spcart))
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