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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/analysis/
H A Dorb.F24 integer lorb(2),b0(2),a(2),sum(2) local
26 common / ORB_BLOCK / sum,a,b0,lorb,ne,ispin,npack1,nemax local
55 value = BA_alloc_get(mt_int,npsp,'lorb',lorb(2),lorb(1))
69 if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1)))
74 if (.not. btdb_get(rtdb,id,mt_dbl,(int_mb(lorb(1)+k-1)+1),
129 integer lorb(2),b0(2),a(2),sum(2) local
131 common / ORB_BLOCK / sum,a,b0,lorb,ne,ispin,npack1,nemax local
149 value = BA_free_heap(lorb(2))
171 integer lorb(2),b0(2),a(2),sum(2) local
173 common / ORB_BLOCK / sum,a,b0,lorb,ne,ispin,npack1,nemax local
[all …]
H A Danalysis_expansion_coef.F16 integer lmax,i,nrho,ind,lorb local
24 lorb = lorb0
44 if (lorb.lt.0) lorb = lmax-1
47 do i=0,lorb
56 WRITE(6,1310) ATOM,(B0(i),i=0,lorb)
65 if (.not. btdb_put(rtdb,id,mt_int,1,lorb))
70 if (.not. btdb_put(rtdb,id,mt_dbl,(lorb+1),b0))
H A Danalysis_input.F17 integer lorb local
28 lorb = -1
55 call analysis_expansion_coef(test,lorb,rtdb)
56 lorb = -1
62 200 if (.not. inp_i(lorb))
H A Danalysis.F62 integer lorb(2) ! integer lorb(npsp) local
110 value = BA_alloc_get(mt_int,npsp,'lorb',lorb(2),lorb(1))
244 > l=0,int_mb(lorb(1)+k-1))
277 > int_mb(lorb(1)),
331 DO L=0,int_mb(lorb(1)+ion_katm_qm(I)-1)
403 DO L=0,int_mb(lorb(1)+ion_katm_qm(I)-1)
420 DO L=0,int_mb(lorb(1)+ion_katm_qm(I)-1)
427 DO L=0,int_mb(lorb(1)+ion_katm_qm(I)-1)
447 DO L=0,int_mb(lorb(1)+ion_katm_qm(I)-1)
547 if (lmax.le.int_mb(lorb(1)+k-1)) lmax = int_mb(lorb(1)+k-1)
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/analysis/
H A Dorb.F24 integer lorb(2),b0(2),a(2),sum(2)
26 common / ORB_BLOCK / sum,a,b0,lorb,ne,ispin,npack1,nemax
55 value = BA_alloc_get(mt_int,npsp,'lorb',lorb(2),lorb(1))
69 if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1)))
74 if (.not. btdb_get(rtdb,id,mt_dbl,(int_mb(lorb(1)+k-1)+1),
129 integer lorb(2),b0(2),a(2),sum(2)
131 common / ORB_BLOCK / sum,a,b0,lorb,ne,ispin,npack1,nemax
149 value = BA_free_heap(lorb(2))
171 integer lorb(2),b0(2),a(2),sum(2)
173 common / ORB_BLOCK / sum,a,b0,lorb,ne,ispin,npack1,nemax
[all …]
H A Danalysis_expansion_coef.F16 integer lmax,i,nrho,ind,lorb
24 lorb = lorb0
44 if (lorb.lt.0) lorb = lmax-1
47 do i=0,lorb
56 WRITE(6,1310) ATOM,(B0(i),i=0,lorb)
65 if (.not. btdb_put(rtdb,id,mt_int,1,lorb))
70 if (.not. btdb_put(rtdb,id,mt_dbl,(lorb+1),b0))
H A Danalysis_input.F17 integer lorb
28 lorb = -1
55 call analysis_expansion_coef(test,lorb,rtdb)
56 lorb = -1
62 200 if (.not. inp_i(lorb))
H A Danalysis.F62 integer lorb(2) ! integer lorb(npsp)
110 value = BA_alloc_get(mt_int,npsp,'lorb',lorb(2),lorb(1))
244 > l=0,int_mb(lorb(1)+k-1))
277 > int_mb(lorb(1)),
331 DO L=0,int_mb(lorb(1)+ion_katm_qm(I)-1)
403 DO L=0,int_mb(lorb(1)+ion_katm_qm(I)-1)
420 DO L=0,int_mb(lorb(1)+ion_katm_qm(I)-1)
427 DO L=0,int_mb(lorb(1)+ion_katm_qm(I)-1)
447 DO L=0,int_mb(lorb(1)+ion_katm_qm(I)-1)
547 if (lmax.le.int_mb(lorb(1)+k-1)) lmax = int_mb(lorb(1)+k-1)
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/utilities/
H A Danalysis_expansion_coef.F16 integer lmax,i,nrho,ind,lorb
24 lorb = lorb0
44 if (lorb.lt.0) lorb = lmax-1
47 do i=0,lorb
56 WRITE(6,1310) ATOM,(B0(i),i=0,lorb)
65 if (.not. btdb_put(rtdb,id,mt_int,1,lorb))
70 if (.not. btdb_put(rtdb,id,mt_dbl,(lorb+1),b0))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/utilities/
H A Danalysis_expansion_coef.F16 integer lmax,i,nrho,ind,lorb
24 lorb = lorb0
44 if (lorb.lt.0) lorb = lmax-1
47 do i=0,lorb
56 WRITE(6,1310) ATOM,(B0(i),i=0,lorb)
65 if (.not. btdb_put(rtdb,id,mt_int,1,lorb))
70 if (.not. btdb_put(rtdb,id,mt_dbl,(lorb+1),b0))
/dports/math/gap/gap-4.11.0/pkg/cohomolo-1.6.8/standalone/progs.d/
H A Dchb.c22 intbase (int pt, int pos, short *stad, short *nbad, short *b, short *lorb, short **svptr) in intbase() argument
51 stpos= *nbad; b[*nbad]=pt; lorb[*nbad]=1; in intbase()
55 { b1=b[l];b2=b[l+1]; lo1=lorb[l]; lo2=lorb[l+1]; b[l]=b2; b[l+1]=b1; in intbase()
67 svptr[l+1][b1]= -1; lorb[l]=lo2; lorb[l+1]=1; in intbase()
74 svptr[l][b2]= -1; lorb[l]=1; lorb[l+1]=lo1; in intbase()
78 nlo1=lo;lorb[l]=lo; nlo2= lo1*lo2/lo; lorb[l+1]=nlo2; in intbase()
124 while (lorb[*nbad]==1 && b[*nbad]!=pt) (*nbad)--; in intbase()
H A Dmorepermfns.c21 resetsv (int nb, short *base, short *lorb, short *gno, short **svptr) in resetsv() argument
30 { (*pno)++; pno[*pno]=gno[j]; lorb[i]=orbitsv(base[i],svptr[i],0);} in resetsv()
36 allorbs (short *lorb, short *orno) in allorbs() argument
53 lorb[orct]=lo; in allorbs()
55 *lorb=orct; in allorbs()
H A Dgpp.c6 base[],lorb[],order[],pno[], *pptr[],*svptr[],
91 bno=nb; for (i=0;i<=mnb;i++) lorb[i]=0; in gpprog()
101 lorb[bno]=orbitsv(base[bno],svptr[bno],0); in gpprog()
103 { cord= (bno>=given) ? ocord*lorb[bno] : lorb[bno]; in gpprog()
120 for (i=1;i<=lorb[bno];i++) in gpprog()
175 { printf("%3d",lorb[i]); in gpprog()
178 grporder=1; for (i=1;i<=nb;i++) grporder *= lorb[i]; in gpprog()
187 printbaselo(nb,base,lorb); *pno=0; in gpprog()
H A Dgppb.c6 base[],lorb[],order[],pno[], *pptr[],*svptr[],
91 bno=nb; for (i=0;i<=mnb;i++) lorb[i]=0; in gpprog()
101 lorb[bno]=orbitsv(base[bno],svptr[bno],0); in gpprog()
103 { cord= (bno>=given) ? ocord*lorb[bno] : lorb[bno]; in gpprog()
120 for (i=1;i<=lorb[bno];i++) in gpprog()
175 { printf("%3d",lorb[i]); in gpprog()
178 grporder=1; for (i=1;i<=nb;i++) grporder *= lorb[i]; in gpprog()
187 printbaselo(nb,base,lorb); *pno=0; in gpprog()
H A Degp.c6 lorb[],fixpt[],fixb[],pno[],*pptr[],*svptr[],mnpt,mp,mb;
32 readbaselo(nb,base,lorb); in egprog()
54 {*pno=fixpt[m]; if (orbitsv(base[m],svptr[m],0)<lorb[m]) pno[i]=z;} in egprog()
65 lorb[i]=orbitsv(base[i],svptr[i],0); in egprog()
68 printbaselo(nb,base,lorb); printpsv(nb,pno,svptr); in egprog()
H A Dtestchb.c11 short npt,nf,perm[PSP],sv[SVSP],cp[5*NPT],orb[NPT+1],base[MB],lorb[MB], variable
43 readbaselo(nb,base,lorb); readpsv(0,nb,nperms,svptr); in main()
50 for (i=1;i<=nb;i++) printf("%4d",lorb[i]); printf("\n"); in main()
54 if ((i=intbase(pt,pos,&st,&nb,base,lorb,svptr))== -1) exit(1); in main()
60 printbaselo(nb,base,lorb); printpsv(nb,pno,svptr); in main()
H A Dpermfns.c97 short readbaselo(short nb,short *base,short *lorb) in readbaselo() argument
104 for (i=1;i<=nb;i++) fscanf(ip,"%hd",lorb+i); in readbaselo()
108 short printbaselo(short nb,short *base,short *lorb) in printbaselo() argument
115 for (i=1;i<=nb;i++) fprintf(op,"%5d",lorb[i]); fprintf(op,"\n"); in printbaselo()
118 for (i=1;i<=nb;i++) fprintf(op,"%4d",lorb[i]); fprintf(op,"\n"); in printbaselo()
H A Dpermfns.h11 short readbaselo (short nb, short *base, short *lorb);
12 short printbaselo (short nb, short *base, short *lorb);
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/analysis/
H A Dband_analysis.F44 integer lorb(2) ! integer lorb(npsp)
98 value = BA_alloc_get(mt_int,npsp,'lorb',lorb(2),lorb(1))
283 > int_mb(lorb(1)),
454 DO L=0,int_mb(lorb(1)+ion_katm_qm(I)-1)
634 if (lmax.le.int_mb(lorb(1)+k-1)) lmax = int_mb(lorb(1)+k-1)
962 value = value.and.BA_free_heap(lorb(2))
1024 integer lorb(2) ! integer lorb(npsp)
1078 value = BA_alloc_get(mt_int,npsp,'lorb',lorb(2),lorb(1))
1175 > int_mb(lorb(1)),
1197 if (lmax.le.int_mb(lorb(1)+k-1)) lmax = int_mb(lorb(1)+k-1)
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/analysis/
H A Dband_analysis.F44 integer lorb(2) ! integer lorb(npsp)
98 value = BA_alloc_get(mt_int,npsp,'lorb',lorb(2),lorb(1))
283 > int_mb(lorb(1)),
454 DO L=0,int_mb(lorb(1)+ion_katm_qm(I)-1)
634 if (lmax.le.int_mb(lorb(1)+k-1)) lmax = int_mb(lorb(1)+k-1)
962 value = value.and.BA_free_heap(lorb(2))
1024 integer lorb(2) ! integer lorb(npsp)
1078 value = BA_alloc_get(mt_int,npsp,'lorb',lorb(2),lorb(1))
1175 > int_mb(lorb(1)),
1197 if (lmax.le.int_mb(lorb(1)+k-1)) lmax = int_mb(lorb(1)+k-1)
[all …]
/dports/math/gap/gap-4.11.0/pkg/cohomolo-1.6.8/standalone/progs.d/findpres/
H A Dgpp.c4 base[],lorb[],order[],pno[], *pptr[],*svptr[],
89 bno=nb; for (i=0;i<=mnb;i++) lorb[i]=0; in gpprog()
99 lorb[bno]=orbitsv(base[bno],svptr[bno],0); in gpprog()
101 { cord= (bno>=given) ? ocord*lorb[bno] : lorb[bno]; in gpprog()
118 for (i=1;i<=lorb[bno];i++) in gpprog()
173 { printf("%3d",lorb[i]); in gpprog()
176 grporder=1; for (i=1;i<=nb;i++) grporder *= lorb[i]; in gpprog()
185 printbaselo(nb,base,lorb); *pno=0; in gpprog()
H A Dpermfns.c104 readbaselo (int nb, int *base, int *lorb) in readbaselo() argument
111 for (i=1;i<=nb;i++) fscanf(ip,"%d",lorb+i); in readbaselo()
116 printbaselo (int nb, int *base, int *lorb) in printbaselo() argument
123 for (i=1;i<=nb;i++) fprintf(op,"%5d",lorb[i]); fprintf(op,"\n"); in printbaselo()
126 for (i=1;i<=nb;i++) fprintf(op,"%4d",lorb[i]); fprintf(op,"\n"); in printbaselo()
/dports/science/quantum-espresso/q-e-qe-6.7.0/PWCOND/src/
H A Dfree_mem.f9034 IF (lorb) THEN
70 if (lorb) deallocate( nl_2ds )
71 if (lorb) deallocate( nl_2d )
/dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/src/
H A Dfuzzyana.f901517 do lorb=1,nmatsize
1520 …AOM(iorb,jorb,cenind(1))*AOM(jorb,korb,cenind(2))*AOM(korb,lorb,cenind(3))*AOM(lorb,iorb,cenind(4))
1532 do lorb=1,nmatsize
1537 …AOM(iorb,jorb,cenind(1))*AOM(jorb,korb,cenind(2))*AOM(korb,lorb,cenind(3))*AOM(lorb,morb,cenind(4)…
1550 do lorb=1,nmatsize
1572 do lorb=1,nmatsize
1581 …AOM(iorb,jorb,cenind(1))*AOM(jorb,korb,cenind(2))*AOM(korb,lorb,cenind(3))*AOM(lorb,morb,cenind(4)…
1598 do lorb=1,nmatsize
1609 …AOM(iorb,jorb,cenind(1))*AOM(jorb,korb,cenind(2))*AOM(korb,lorb,cenind(3))*AOM(lorb,morb,cenind(4)…
1627 do lorb=1,nmatsize
[all …]
/dports/science/siesta/siesta-4.1.5/Src/
H A Dold_atmfuncs.f546 integer l, norb, izeta, ipol, nkb, lorb, lkb, nsm
580 30 lorb=l
581 mofio=io-norb+lorb
584 40 lorb=l+1
585 mofio=io-norb+lorb
680 integer l, norb, lorb, nzetorb, izeta, ipol, nkb,lkb,nsm
721 30 lorb=l
724 rcut=rcotb(nzetorb,lorb,nsmorb,is)
728 40 lorb=l
731 rcut=rcpoltb(nzetorb,lorb,nsmorb,is)

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