/dports/science/nwchem-data/nwchem-7.0.2-release/src/ccsd/ |
H A D | ccsd_idx1.F | 1 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 …]
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H A D | ccsd_t2pm.F | 19 & 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 …]
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H A D | ccsd_pampt3.F | 58 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 …]
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H A D | ccsd_z2pm.F | 150 & 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
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ccsd/ |
H A D | ccsd_idx1.F | 1 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 …]
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H A D | ccsd_t2pm.F | 19 & 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 …]
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H A D | ccsd_pampt3.F | 58 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 …]
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H A D | ccsd_z2pm.F | 150 & 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
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/dports/astro/py-pykep/pykep-2.6/src/third_party/cspice/ |
H A D | zzekjsrt.c | 59 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 …]
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/dports/astro/pykep/pykep-2.6/src/third_party/cspice/ |
H A D | zzekjsrt.c | 59 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 …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/gto/ |
H A D | nr_ecp_deriv.c | 173 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 …]
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H A D | nr_ecp.c | 4646 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 …]
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H A D | ft_ao.c | 88 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()
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/ |
H A D | riscf_trans.F | 31 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
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H A D | riscf_init.F | 274 integer i, j, ifirst, ilast, jfirst, jlast, nfi, nfj, icount, 294 nfj = jlast - jfirst + 1 295 int_mb(k_indx+j-1) = nfi * nfj
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/ |
H A D | riscf_trans.F | 31 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
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H A D | riscf_init.F | 274 integer i, j, ifirst, ilast, jfirst, jlast, nfi, nfj, icount, 294 nfj = jlast - jfirst + 1 295 int_mb(k_indx+j-1) = nfi * nfj
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/dports/science/libcint/libcint-5.1.0/src/ |
H A D | cart2sph.c | 4917 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 …]
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H A D | g2c2e.c | 35 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()
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H A D | g3c2e.c | 42 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()
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H A D | g3c1e.c | 35 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()
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H A D | g1e.c | 33 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()
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/dports/science/libcint/libcint-5.1.0/testsuite/ |
H A D | test_cart2sph.py | 224 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 …]
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/dports/math/R-cran-haven/haven/src/readstat/sas/ |
H A D | readstat_xport.c | 21 namestr->nfj = byteswap2(namestr->nfj); in xport_namestr_bswap()
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H A D | readstat_xport.h | 26 uint16_t nfj; member
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