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/dports/science/nwchem-data/nwchem-7.0.2-release/src/basis/
H A Dlibcheck.F73 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 …]
H A Dtestbasis.F26 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 …]
H A Dbas_blasP.F26 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 …]
H A Dcompare.F24 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/
H A Dlibcheck.F73 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 …]
H A Dtestbasis.F26 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 …]
H A Dbas_blasP.F26 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 …]
H A Dcompare.F24 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 …]
/dports/science/xtb/xtb-6.4.1/src/xtb/
H A Dbasisset.f90100 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/auxil/
H A Dint_norm.F51 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 …]
H A Dint_norm_2c.F68 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/auxil/
H A Dint_norm.F51 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 …]
H A Dint_norm_2c.F68 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 …]
/dports/science/simint/simint-v0.8/simint/shell/
H A Dshell.c29 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 …]
H A Dshell.h21 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,
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/basis/
H A DtransformformattetBasistoFreeFormat.f90125 &(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 …]
/dports/math/vtk6/VTK-6.2.0/Filters/General/
H A DvtkTessellatorFilter.cxx1118 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/simint/source/
H A Dnwcsimint_test.F58 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/simint/source/
H A Dnwcsimint_test.F58 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 …]
/dports/math/vtk9/VTK-9.1.0/Filters/General/
H A DvtkTessellatorFilter.cxx1213 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 …]
/dports/math/vtk8/VTK-8.2.0/Filters/General/
H A DvtkTessellatorFilter.cxx1265 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 …]
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/include/
H A DRegge.h1 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)
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/basis/
H A Dgaussshell.cc60 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/
H A Dint_nint.F232 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))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/
H A Dint_nint.F232 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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