Home
last modified time | relevance | path

Searched refs:nshell (Results 1 – 25 of 1690) sorted by relevance

12345678910>>...68

/dports/math/ngraph/Ngraph-6.3.54-src/src/
H A Dshellcm.h36 int cmcd(struct nshell *nshell,int argc,char **argv);
37 int cmecho(struct nshell *nshell,int argc,char **argv);
38 int cmeval(struct nshell *nshell,int argc,char **argv);
39 int cmexit(struct nshell *nshell,int argc,char **argv);
41 int cmpwd(struct nshell *nshell,int argc,char **argv);
42 int cmset(struct nshell *nshell,int argc,char **argv);
44 int cmtype(struct nshell *nshell,int argc,char **argv);
48 int cmnew(struct nshell *nshell,int argc,char **argv);
49 int cmdel(struct nshell *nshell,int argc,char **argv);
51 int cmget(struct nshell *nshell,int argc,char **argv);
[all …]
H A Dshell.h154 char *addexp(struct nshell *nshell,char *name);
155 int delval(struct nshell *nshell,char *name);
156 char *getval(struct nshell *nshell,char *name);
157 int getexp(struct nshell *nshell,char *name);
166 int cmdexecute(struct nshell *nshell,char *cline);
168 void delshell(struct nshell *nshell);
173 void shellsavestdio(struct nshell *nshell);
174 void shellrestorestdio(struct nshell *nshell);
175 int setshelloption(struct nshell *nshell,char *opt);
176 int getshelloption(struct nshell *nshell,char opt);
[all …]
H A Doshell.c74 struct nshell *nshell; member
80 struct nshell *nshell; in cmdinit() local
89 ngraphenvironment(nshell); in cmdinit()
91 shlocal->nshell=nshell; in cmdinit()
101 delshell(shlocal->nshell); in cmddone()
108 struct nshell *nshell; in cmdshell() local
127 nshell=shlocal->nshell; in cmdshell()
129 shellsavestdio(nshell); in cmdshell()
191 setshhandle(nshell,fd); in cmdshell()
198 rcode=cmdexecute(nshell,NULL); in cmdshell()
[all …]
H A Dshell.c264 int shget(struct nshell *nshell) in shget() argument
408 int shget(struct nshell *nshell) in shget() argument
423 if (nshell->readpo>=nshell->readbyte) { in shget()
850 int delval(struct nshell *nshell,char *name) in delval() argument
884 int getexp(struct nshell *nshell,char *name) in getexp() argument
1055 int getcmdline(struct nshell *nshell, in getcmdline() argument
2063 int syntax(struct nshell *nshell, in syntax() argument
3365 HANDLE getshhandle(struct nshell *nshell) in getshhandle() argument
3372 struct nshell *nshell; in newshell() local
3413 void delshell(struct nshell *nshell) in delshell() argument
[all …]
H A Dshellcm.c69 int cmcd(struct nshell *nshell,int argc,char **argv) in cmcd() argument
89 int cmecho(struct nshell *nshell,int argc,char **argv) in cmecho() argument
101 int cmeval(struct nshell *nshell,int argc,char **argv) in cmeval() argument
117 int cmexit(struct nshell *nshell,int argc,char **argv) in cmexit() argument
140 int cmexport(struct nshell *nshell,int argc,char **argv) in cmexport() argument
159 int cmpwd(struct nshell *nshell,int argc,char **argv) in cmpwd() argument
169 int cmset(struct nshell *nshell,int argc,char **argv) in cmset() argument
284 if ((a+1)>=nshell->argc) a=nshell->argc-1; in cmshift()
287 nshell->argv[i-a]=nshell->argv[i]; in cmshift()
294 int cmtype(struct nshell *nshell,int argc,char **argv) in cmtype() argument
[all …]
H A Dshellux.h36 int cmtrue(struct nshell *nshell,int argc,char **argv);
37 int cmfalse(struct nshell *nshell,int argc,char **argv);
38 int cmtest(struct nshell *nshell,int argc,char **argv);
39 int cmsleep(struct nshell *nshell,int argc,char **argv);
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dxray_diffraction.F210 nshell = 1
217 nshell = nshell + 1
224 nshell = nshell - 1
231 ng_shell(nshell) = ng_shell(nshell) + 1
328 nshell = 1
341 nshell = nshell + 1
352 fmin(nshell) = MIN(fmin(nshell), fmin_gather(i))
353 fmax(nshell) = MAX(fmax(nshell), fmax_gather(i))
354 fsum(nshell) = fsum(nshell) + fsum_gather(i)
355 f2sum(nshell) = f2sum(nshell) + f2sum_gather(i)
[all …]
H A Dxtb_parameters.F302 nshell = 0
312 nshell = nshell + 1
313 k = nshell
344 nshell = nshell + 1
392 param%nshell = nshell
503 nshell = param%nshell
507 DO i = 1, nshell
523 ALLOCATE (nq(nshell), lq(nshell), zet(nshell))
524 nq(1:nshell) = param%nval(1:nshell)
525 lq(1:nshell) = param%lval(1:nshell)
[all …]
H A Dxtb_types.F62 INTEGER :: nshell !number of orbital shells component
115 xtb_parameter%nshell = 0
190 INTEGER, INTENT(OUT), OPTIONAL :: nshell local
220 IF (PRESENT(nshell)) nshell = xtb_parameter%nshell
275 INTEGER, INTENT(IN), OPTIONAL :: nshell local
305 IF (PRESENT(nshell)) xtb_parameter%nshell = nshell
331 INTEGER :: i, io_unit, m, natorb, nshell local
350 … CALL get_xtb_atom_param(xtb_parameter, nshell=nshell, lval=lval, nval=nval, occupation=occupation)
357 m = 5 - nshell
361 (" [", nval(i), lval(i), "]", i=1, nshell)
[all …]
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/basis/
H A Dtbint.cc93 return bs1_->nshell(); in nshell()
99 return bs1_->nshell(); in nshell1()
105 return bs2_->nshell(); in nshell2()
111 return bs3_->nshell(); in nshell3()
117 return bs4_->nshell(); in nshell4()
208 return bs1_->nshell(); in nshell()
214 return bs1_->nshell(); in nshell1()
220 return bs2_->nshell(); in nshell2()
226 return bs3_->nshell(); in nshell3()
304 return bs1_->nshell(); in nshell()
[all …]
/dports/science/openmx/openmx3.8/source/
H A Dexx_index.c37 int nshell in EXX_Index_Cmp_Sites() argument
42 ncd = 2*nshell+1; in EXX_Index_Cmp_Sites()
146 int nshell, in EXX_Index_Cell2XYZ() argument
151 ncd = 2*nshell+1; in EXX_Index_Cell2XYZ()
160 int nshell in EXX_Index_XYZ2Cell() argument
164 ncd = 2*nshell+1; in EXX_Index_XYZ2Cell()
166 if (abs(c[0])>nshell || abs(c[1])>nshell || abs(c[2])>nshell) { in EXX_Index_XYZ2Cell()
170 return (c[0]+nshell) + (c[1]+nshell)*ncd + (c[2]+nshell)*ncd*ncd; in EXX_Index_XYZ2Cell()
176 int nshell, in EXX_Index_Cell2Cartesian() argument
183 ncd = 2*nshell+1; in EXX_Index_Cell2Cartesian()
[all …]
H A Dexx_index.h12 int nshell
31 int nshell,
38 int nshell
44 int nshell,
69 int nshell, /* (IN) numfer of shell */
81 int nshell, /* (IN) numfer of shells */
98 int nshell, /* (IN) numfer of shells */
111 int nshell,
120 int nshell,
/dports/science/quantum-espresso/q-e-qe-6.7.0/PWCOND/src/
H A Dinit_gper.f9026 allocate( nshell( nrx, nry ) )
32 nshell(i,j)=0
40 nshell(1,1)=1
57 nshell(i,j)=iw
63 nshell(i,j)=ngpsh
89 if (nshell(i,j).ne.0) then
90 do k=nshell(i,j)+1, ngpsh
105 if (nshell(i,j).ne.0) then
106 ninsh(nshell(i,j))=ninsh(nshell(i,j))+1
107 igper=ninsh(nshell(i,j))
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dxtb_parameters.F303 nshell = 0
313 nshell = nshell + 1
314 k = nshell
345 nshell = nshell + 1
393 param%nshell = nshell
504 nshell = param%nshell
508 DO i = 1, nshell
524 ALLOCATE (nq(nshell), lq(nshell), zet(nshell))
525 nq(1:nshell) = param%nval(1:nshell)
526 lq(1:nshell) = param%lval(1:nshell)
[all …]
H A Dxray_diffraction.F211 nshell = 1
218 nshell = nshell + 1
225 nshell = nshell - 1
232 ng_shell(nshell) = ng_shell(nshell) + 1
329 nshell = 1
342 nshell = nshell + 1
353 fmin(nshell) = MIN(fmin(nshell), fmin_gather(i))
354 fmax(nshell) = MAX(fmax(nshell), fmax_gather(i))
355 fsum(nshell) = fsum(nshell) + fsum_gather(i)
356 f2sum(nshell) = f2sum(nshell) + f2sum_gather(i)
[all …]
H A Dxtb_types.F62 INTEGER :: nshell !number of orbital shells component
115 xtb_parameter%nshell = 0
190 INTEGER, INTENT(OUT), OPTIONAL :: nshell local
220 IF (PRESENT(nshell)) nshell = xtb_parameter%nshell
275 INTEGER, INTENT(IN), OPTIONAL :: nshell local
305 IF (PRESENT(nshell)) xtb_parameter%nshell = nshell
331 INTEGER :: i, io_unit, m, natorb, nshell local
350 … CALL get_xtb_atom_param(xtb_parameter, nshell=nshell, lval=lval, nval=nval, occupation=occupation)
357 m = 5 - nshell
361 (" [", nval(i), lval(i), "]", i=1, nshell)
[all …]
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/intv3/
H A Dinttest.cc93 int nshell = int2ev3->basis()->nshell(); in do_bounds_stats() local
96 for (i=0; i<nshell; i++) { in do_bounds_stats()
105 for (i=0; i<nshell; i++) { in do_bounds_stats()
262 int nshell = int1ev3->basis()->nshell(); in test_int_shell_1e() local
286 int nshell = int2ev3->basis()->nshell(); in test_3_center() local
508 int nshell = int2ev3->basis()->nshell(); in do_4_center_test() local
552 if (ish >= nshell) ish = nshell-1; in do_4_center_test()
553 if (jsh >= nshell) jsh = nshell-1; in do_4_center_test()
554 if (ksh >= nshell) ksh = nshell-1; in do_4_center_test()
555 if (lsh >= nshell) lsh = nshell-1; in do_4_center_test()
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-hfx/
H A DBASIS_GEMINAL11 # lmin lmax ls nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax)
12 # a(1,1,1) a(2,2,1) a(1,2,1) c(1,l,1) c(1,l,2) ... c(1,l,nshell(l)), l=lmi…
13 # a(1,1,2) a(2,2,2) a(1,2,2) c(2,l,1) c(2,l,2) ... c(2,l,nshell(l)), l=lmi…
17 # a(1,1,nexp) ... ... ... ... ... c(nexp,l,1) c(nexp,l,2) c(nexp,l,nshell(l)), l=…
24 # nshell(l): Number of shells for angular momentum quantum number l
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-hfx/
H A DBASIS_GEMINAL11 # lmin lmax ls nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax)
12 # a(1,1,1) a(2,2,1) a(1,2,1) c(1,l,1) c(1,l,2) ... c(1,l,nshell(l)), l=lmi…
13 # a(1,1,2) a(2,2,2) a(1,2,2) c(2,l,1) c(2,l,2) ... c(2,l,nshell(l)), l=lmi…
17 # a(1,1,nexp) ... ... ... ... ... c(nexp,l,1) c(nexp,l,2) c(nexp,l,nshell(l)), l=…
24 # nshell(l): Number of shells for angular momentum quantum number l
/dports/science/gdma/gdma-2.2.6/src/
H A Dgdma.f90390 read(buffer,"(55X,I6)") nshell
391 if (verbose) write(outfile, "(i0,a)") nshell, " shells"
394 allocate (kstart(nshell), katom(nshell+1), ktype(nshell), &
395 kng(nshell), kloc(nshell), kmin(nshell), kmax(nshell), &
396 shell_type(nshell),stat=aok)
449 do i=1,nshell
484 do i=1,nshell
498 do i=1,nshell
512 do i=1,nshell
532 do i=1,nshell
[all …]
/dports/science/xtb/xtb-6.4.1/src/type/
H A Dbasisset.f9031 integer :: nshell = 0 component
79 integer,intent(in) :: n,nbf,nao,nshell local
83 self%nshell=nshell
86 allocate( self%sh2ao(2,nshell),source = 0 )
87 allocate( self%sh2bf(2,nshell),source = 0 )
88 allocate( self%minalp(nshell), source = 0.0_wp )
89 allocate( self%level(nshell), source = 0.0_wp )
90 allocate( self%zeta(nshell), source = 0.0_wp )
91 allocate( self%valsh(nshell), source = 0 )
/dports/science/xtb/xtb-6.4.1/src/
H A Dembedding.f90205 do ish = 1, nshell(ati)
217 ii = ii + nshell(ati)
241 do ish = 1, nshell(ati)
253 ii = ii + nshell(ati)
264 integer, intent(in) :: nshell local
265 real(wp),intent(in) :: Vpc(nshell),dqsh(nshell)
273 do i=1,nshell
306 do ish = 1, nshell(ati)
321 ii = ii + nshell(ati)
349 do ish = 1, nshell(ati)
[all …]
/dports/biology/molden/molden5.8/
H A Drdgam.f285 & nshell,maxtyp local
469 if (nshell.ne.nshold) then
505 nfirst= nshell
510 shella(nshell) = iprim
511 shladf(nshell) = idf
514 gx(nshell) = xyz(1,iatcnt)
515 gy(nshell) = xyz(2,iatcnt)
516 gz(nshell) = xyz(3,iatcnt)
518 nshold = nshell
527 shelln(nshell) = iprim - iprold + 1
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/develop/
H A Drak22.F18 integer szbuf, maxg, maxscr, lmax, nshell
43 if (.not.bas_numcont(basis,nshell)) stop 'bas_numcont fe'
68 & size_grad,size_scr,size_labs,nshell,
84 & lgrad,lscr,llab,nshell,
97 integer nshell
121 do ish = 1,nshell
124 do jsh = 1,nshell
127 do ksh = 1,nshell
130 do lsh = 1,nshell
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/develop/
H A Drak22.F18 integer szbuf, maxg, maxscr, lmax, nshell
43 if (.not.bas_numcont(basis,nshell)) stop 'bas_numcont fe'
68 & size_grad,size_scr,size_labs,nshell,
84 & lgrad,lscr,llab,nshell,
97 integer nshell
121 do ish = 1,nshell
124 do jsh = 1,nshell
127 do ksh = 1,nshell
130 do lsh = 1,nshell

12345678910>>...68