Home
last modified time | relevance | path

Searched refs:nfj (Results 1 – 25 of 213) sorted by relevance

123456789

/dports/science/nwchem-data/nwchem-7.0.2-release/src/ccsd/
H A Dccsd_idx1.F1 subroutine ccsd_idx1(snsi,sisn,eri1,eri2,t1ao,nfj,nfl,nocc, argument
13 double precision, intent(inout) :: snsi(nbf,nfj,nfl,nocc)
14 double precision, intent(inout) :: sisn(nbf,nfl,nfj,nocc)
18 integer, intent(in) :: nfj,nfl,nocc,nbf,idim,nsh
52 ict=ict+nfk*nfl*nfi*nfj
62 & nfj,nfl,nocc,nbf,ilo,ihi,klo,khi,
65 double precision, intent(inout) :: snsi(nbf,nfj,nfl,nocc)
66 double precision, intent(inout) :: sisn(nbf,nfl,nfj,nocc)
71 integer, intent(in) :: nfj,nfl,nocc,nbf
85 do j=1,nfj
[all …]
H A Dccsd_t2pm.F19 & x,y,xy,ymax,nfi,nfj,ipp,imm,ii,jj,iijj,
41 nfj=jhi-jlo+1
43 ymax=nfj
46 xy=offsh(ish,jsh)+(x-1)*nfj+y
358 nfj=jhi-jlo+1
360 ad1=ad1+nfi*nfj
363 ad2=ad2+nfi*nfj
416 nfj=shinf(jsh,1)
423 call dcopy(lnoo*nfj*nfl,0.0d00,0,scrb,1)
519 nfj=shinf(jsh,1)
[all …]
H A Dccsd_pampt3.F58 integer ilo,ihi,jlo,jhi,nbfdim,ish,jsh,nfi,nfj variable
110 nfj=jhi-jlo+1
111 nbfdim=nbfdim+nfi*nfj
372 integer nfj,nfl,ksh,ish,ilo,ihi,klo,khi,nfk,nfi
377 & snsi(nbf,nfj,nfl,nocc),
378 & sisn(nbf,nfl,nfj,nocc),
415 ict=ict+nfi*nfk*nfl*nfj
522 ict=ict+nfi*nfj*nfk*nfl
563 call ccsd_idx1_wrk(snsi,sisn,eri1(ict),eri2(ict),t1ao,nfj,
568 & nfi,nfj,nfk,nfl,nocc,lnoo,keqi,jeql,
[all …]
H A Dccsd_z2pm.F150 & x,y,xy,ymax,nfi,nfj,ipp,imm,ii,jj,iijj,
173 nfj=jhi-jlo+1
175 ymax=nfj
178 xy=offsh(ish,jsh)+(x-1)*nfj+y
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ccsd/
H A Dccsd_idx1.F1 subroutine ccsd_idx1(snsi,sisn,eri1,eri2,t1ao,nfj,nfl,nocc, argument
13 integer, intent(in) :: nfj,nfl,nocc,nbf,idim,nsh
14 double precision, intent(inout) :: snsi(nbf,nfj,nfl,nocc)
15 double precision, intent(inout) :: sisn(nbf,nfl,nfj,nocc)
52 ict=ict+nfk*nfl*nfi*nfj
62 & nfj,nfl,nocc,nbf,ilo,ihi,klo,khi,
65 integer, intent(in) :: nfj,nfl,nocc,nbf
67 double precision, intent(inout) :: snsi(nbf,nfj,nfl,nocc)
68 double precision, intent(inout) :: sisn(nbf,nfl,nfj,nocc)
85 do j=1,nfj
[all …]
H A Dccsd_t2pm.F19 & x,y,xy,ymax,nfi,nfj,ipp,imm,ii,jj,iijj,
41 nfj=jhi-jlo+1
43 ymax=nfj
46 xy=offsh(ish,jsh)+(x-1)*nfj+y
358 nfj=jhi-jlo+1
360 ad1=ad1+nfi*nfj
363 ad2=ad2+nfi*nfj
416 nfj=shinf(jsh,1)
423 call dcopy(lnoo*nfj*nfl,0.0d00,0,scrb,1)
519 nfj=shinf(jsh,1)
[all …]
H A Dccsd_pampt3.F58 integer ilo,ihi,jlo,jhi,nbfdim,ish,jsh,nfi,nfj variable
110 nfj=jhi-jlo+1
111 nbfdim=nbfdim+nfi*nfj
372 integer nfj,nfl,ksh,ish,ilo,ihi,klo,khi,nfk,nfi
377 & snsi(nbf,nfj,nfl,nocc),
378 & sisn(nbf,nfl,nfj,nocc),
415 ict=ict+nfi*nfk*nfl*nfj
522 ict=ict+nfi*nfj*nfk*nfl
563 call ccsd_idx1_wrk(snsi,sisn,eri1(ict),eri2(ict),t1ao,nfj,
568 & nfi,nfj,nfk,nfl,nocc,lnoo,keqi,jeql,
[all …]
H A Dccsd_z2pm.F150 & x,y,xy,ymax,nfi,nfj,ipp,imm,ii,jj,iijj,
173 nfj=jhi-jlo+1
175 ymax=nfj
178 xy=offsh(ish,jsh)+(x-1)*nfj+y
/dports/astro/py-pykep/pykep-2.6/src/third_party/cspice/
H A Dzzekjsrt.c59 logical jle, nfj; in zzekjsrt_() local
1556 jle = nfj || ! (nfj || nfjg) && idat[(i__2 = in zzekjsrt_()
1572 } else if (! (nfj && nfjg || ! (nfj || nfjg) && idat[( in zzekjsrt_()
1583 jle = nfj || ! (nfj || nfjg) && idat[(i__2 = in zzekjsrt_()
1613 jle = nfj || ! (nfj || nfjg) && ddat[(i__2 = in zzekjsrt_()
1629 } else if (! (nfj && nfjg || ! (nfj || nfjg) && ddat[( in zzekjsrt_()
1636 jle = nfj || ! (nfj || nfjg) && ddat[(i__2 = in zzekjsrt_()
1676 jle = nfj || ! (nfj || nfjg) && s_cmp(ch__1, in zzekjsrt_()
1699 if (! (nfj && nfjg || ! (nfj || nfjg) && s_cmp( in zzekjsrt_()
1717 jle = nfj || ! (nfj || nfjg) && s_cmp( in zzekjsrt_()
[all …]
/dports/astro/pykep/pykep-2.6/src/third_party/cspice/
H A Dzzekjsrt.c59 logical jle, nfj; in zzekjsrt_() local
1556 jle = nfj || ! (nfj || nfjg) && idat[(i__2 = in zzekjsrt_()
1572 } else if (! (nfj && nfjg || ! (nfj || nfjg) && idat[( in zzekjsrt_()
1583 jle = nfj || ! (nfj || nfjg) && idat[(i__2 = in zzekjsrt_()
1613 jle = nfj || ! (nfj || nfjg) && ddat[(i__2 = in zzekjsrt_()
1629 } else if (! (nfj && nfjg || ! (nfj || nfjg) && ddat[( in zzekjsrt_()
1636 jle = nfj || ! (nfj || nfjg) && ddat[(i__2 = in zzekjsrt_()
1676 jle = nfj || ! (nfj || nfjg) && s_cmp(ch__1, in zzekjsrt_()
1699 if (! (nfj && nfjg || ! (nfj || nfjg) && s_cmp( in zzekjsrt_()
1717 jle = nfj || ! (nfj || nfjg) && s_cmp( in zzekjsrt_()
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/gto/
H A Dnr_ecp_deriv.c173 for (j = 0; j < nfj; j++) {
229 const int dj = nfj * ncj;
240 MALLOC_INSTACK(buf1, (nfi1*nfj * 2 + nfi*nfj*3));
256 double *gpy = gpx + nfi*nfj;
257 double *gpz = gpy + nfi*nfj;
500 const int nff = nfi * nfj;
502 const int dj = nfj * ncj;
513 MALLOC_INSTACK(buf1, (nfi2*nfj*2 + nfi1*nfj*3 + nfi*nfj*9));
694 const int nff = nfi * nfj;
696 const int dj = nfj * ncj;
[all …]
H A Dnr_ecp.c4646 const int nfj = (lj+1) * (lj+2) / 2; in transform_angj() local
5393 const int nfj = (lj+1) * (lj+2) / 2; in ECPtype2_cart() local
5579 const int nfj = (lj+1) * (lj+2) / 2; in ECPtype_so_cart() local
5687 jfmq = (lj+1) * nfj * mq; in ECPtype_so_cart()
5870 const int nfj = (lj+1) * (lj+2) / 2; in ECPtype1_cart() local
5906 MALLOC_INSTACK(jfac, nfj*dj3); in ECPtype1_cart()
6049 const int nfj = (lj+1) * (lj+2) / 2; in ECPscalar_cache_size() local
6087 size += nfj*dj3; in ECPscalar_cache_size()
6352 int nfj = (lj+1)*(lj+2)/2; in cart2spinor() local
6354 int nf2j = nfj + nfj; in cart2spinor()
[all …]
H A Dft_ao.c88 envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; in GTO_ft_init1e_envs()
89 envs->nf = envs->nfi * envs->nfj; in GTO_ft_init1e_envs()
131 int nfj = envs->nfj; in _g2c_index_xyz() local
148 for (j = 0; j < nfj; j++) { in _g2c_index_xyz()
1259 const int nfj = envs->nfj; in GTO_ft_c2s_cart() local
1261 const int nj = nfj*j_ctr; in GTO_ft_c2s_cart()
1266 for (jc = 0; jc < nj; jc += nfj) { in GTO_ft_c2s_cart()
1269 zcopy_ij(pout, gctr, nfi, nfj, dims[0], NGv); in GTO_ft_c2s_cart()
1380 counts[1] = envs->nfj * j_ctr; in GTO_ft_aopair_drv()
/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/
H A Driscf_trans.F31 integer icount, i, j, ifirst, ilast, jfirst, jlast, nfi, nfj, nfs,
72 nfj = nfi
76 nfj = jlast - jfirst + 1
77 nij = nfi * nfj
85 call put_int (buf, sfirst, nfs, nfi, nfj,
148 subroutine put_int (buf, sfirst, nfs, nfi, nfj, T_tmp,
151 integer sfirst, nfs, nfi, nfj, Nff
155 dimension buf (nfj, nfi, nfs)
171 do j=1, nfj
H A Driscf_init.F274 integer i, j, ifirst, ilast, jfirst, jlast, nfi, nfj, icount,
294 nfj = jlast - jfirst + 1
295 int_mb(k_indx+j-1) = nfi * nfj
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/
H A Driscf_trans.F31 integer icount, i, j, ifirst, ilast, jfirst, jlast, nfi, nfj, nfs,
75 nfj = nfi
79 nfj = jlast - jfirst + 1
80 nij = nfi * nfj
88 call put_int (buf, sfirst, nfs, nfi, nfj,
151 subroutine put_int (buf, sfirst, nfs, nfi, nfj, T_tmp,
154 integer sfirst, nfs, nfi, nfj, Nff
158 dimension buf (nfj, nfi, nfs)
174 do j=1, nfj
H A Driscf_init.F274 integer i, j, ifirst, ilast, jfirst, jlast, nfi, nfj, icount,
294 nfj = jlast - jfirst + 1
295 int_mb(k_indx+j-1) = nfi * nfj
/dports/science/libcint/libcint-5.1.0/src/
H A Dcart2sph.c4917 FINT nfj = envs->nfj; in c2s_sf_1e() local
4954 FINT nfj = envs->nfj; in c2s_sf_1ei() local
4996 FINT nfj = envs->nfj; in c2s_si_1e() local
5042 FINT nfj = envs->nfj; in c2s_si_1ei() local
5120 FINT nfj = envs->nfj; in c2s_cart_1e_grids() local
5162 FINT nfj = envs->nfj; in c2s_sf_1e_grids() local
5209 FINT nfj = envs->nfj; in c2s_sf_1e_gridsi() local
5256 FINT nfj = envs->nfj; in c2s_si_1e_grids() local
5312 FINT nfj = envs->nfj; in c2s_si_1e_gridsi() local
5432 FINT nfj = envs->nfj; in c2s_sf_2e1() local
[all …]
H A Dg2c2e.c35 envs->nfj = 1; in CINTinit_int2c2e_EnvVars()
94 envs->nfj = envs->nfk; in CINTinit_int2c2e_EnvVars()
122 envs->nfj = 1; in CINTinit_int2c2e_gtg_EnvVars()
181 envs->nfj = envs->nfk; in CINTinit_int2c2e_gtg_EnvVars()
H A Dg3c2e.c42 envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; in CINTinit_int3c2e_EnvVars()
45 envs->nf = envs->nfi * envs->nfk * envs->nfj; in CINTinit_int3c2e_EnvVars()
152 envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; in CINTinit_int3c2e_gtg_EnvVars()
155 envs->nf = envs->nfi * envs->nfk * envs->nfj; in CINTinit_int3c2e_gtg_EnvVars()
H A Dg3c1e.c35 envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; in CINTinit_int3c1e_EnvVars()
38 envs->nf = envs->nfi * envs->nfj * envs->nfk; in CINTinit_int3c1e_EnvVars()
85 const FINT nfj = envs->nfj; in CINTg3c1e_index_xyz() local
109 for (j = 0; j < nfj; j++) { in CINTg3c1e_index_xyz()
H A Dg1e.c33 envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; in CINTinit_int1e_EnvVars()
34 envs->nf = envs->nfi * envs->nfj; in CINTinit_int1e_EnvVars()
93 const FINT nfj = envs->nfj; in CINTg1e_index_xyz() local
110 for (j = 0; j < nfj; j++) { in CINTg1e_index_xyz()
/dports/science/libcint/libcint-5.1.0/testsuite/
H A Dtest_cart2sph.py224 nfj = (lj + 1) * (lj + 2) // 2
225 nf = nfi * nfj
231 shape = [nfi, nfj, nctr, nctr]
251 nfj = (lj + 1) * (lj + 2) // 2
254 nf = nfi * nfj
291 nfj = (lj + 1) * (lj + 2) // 2
294 nf = nfi * nfj * nfk * nfl
321 nfj = (lj + 1) * (lj + 2) // 2
324 nf = nfi * nfj * nfk * nfl
351 nfj = (lj + 1) * (lj + 2) // 2
[all …]
/dports/math/R-cran-haven/haven/src/readstat/sas/
H A Dreadstat_xport.c21 namestr->nfj = byteswap2(namestr->nfj); in xport_namestr_bswap()
H A Dreadstat_xport.h26 uint16_t nfj; member

123456789