/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/analysis/ |
H A D | orb.F | 24 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 …]
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H A D | analysis_expansion_coef.F | 16 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))
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H A D | analysis_input.F | 17 integer lorb local 28 lorb = -1 55 call analysis_expansion_coef(test,lorb,rtdb) 56 lorb = -1 62 200 if (.not. inp_i(lorb))
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H A D | analysis.F | 62 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/analysis/ |
H A D | orb.F | 24 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 …]
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H A D | analysis_expansion_coef.F | 16 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))
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H A D | analysis_input.F | 17 integer lorb 28 lorb = -1 55 call analysis_expansion_coef(test,lorb,rtdb) 56 lorb = -1 62 200 if (.not. inp_i(lorb))
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H A D | analysis.F | 62 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 …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/utilities/ |
H A D | analysis_expansion_coef.F | 16 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))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/utilities/ |
H A D | analysis_expansion_coef.F | 16 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))
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/dports/math/gap/gap-4.11.0/pkg/cohomolo-1.6.8/standalone/progs.d/ |
H A D | chb.c | 22 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()
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H A D | morepermfns.c | 21 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()
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H A D | gpp.c | 6 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()
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H A D | gppb.c | 6 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()
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H A D | egp.c | 6 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()
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H A D | testchb.c | 11 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()
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H A D | permfns.c | 97 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()
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H A D | permfns.h | 11 short readbaselo (short nb, short *base, short *lorb); 12 short printbaselo (short nb, short *base, short *lorb);
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/analysis/ |
H A D | band_analysis.F | 44 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/analysis/ |
H A D | band_analysis.F | 44 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 …]
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/dports/math/gap/gap-4.11.0/pkg/cohomolo-1.6.8/standalone/progs.d/findpres/ |
H A D | gpp.c | 4 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()
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H A D | permfns.c | 104 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()
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PWCOND/src/ |
H A D | free_mem.f90 | 34 IF (lorb) THEN 70 if (lorb) deallocate( nl_2ds ) 71 if (lorb) deallocate( nl_2d )
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/dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/src/ |
H A D | fuzzyana.f90 | 1517 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 …]
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/dports/science/siesta/siesta-4.1.5/Src/ |
H A D | old_atmfuncs.f | 546 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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