/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/test_f90/basic/ |
H A D | test_sort_cents.F90 | 57 do icent = 1, NUM_CENTS 58 tag_cent(icent) = icent 59 idx_sort_cent(icent) = min(icent,NUM_CENTS-icent) 89 do icent = 1, NUM_CENTS 91 if (idx_sort_cent(icent)/=idx_ref_cent(tag_cent(icent))) then 103 if (idx_sort_cent(icent)>idx_sort_cent(icent+1)) then 180 icent = 1 242 tag_cent(icent) = icent 243 idx_sort_cent(icent) = min(icent,NUM_CENTS-icent+1) 264 if (idx_sort_cent(icent)/=idx_ref_cent(tag_cent(icent))) then [all …]
|
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/amfi/ |
H A D | symtra.F | 139 do icent=1,numbofcent 145 * numballcart(icent),(Lcent(i,icent), 147 * (mcent(i,icent),I=1,numballcart(icent)), 148 * Lhighcent(icent),(ncontcent(I,icent),I=0,Lhighcent(icent)) 151 length3=ipnt(numballcart(icent),numballcart(icent)) 166 LLhigh = Lhighcent(icent) 167 do i=1,Lhighcent(icent) 178 Lrun=Lcent(iorb,icent) 179 Mrun=Mcent(iorb,icent) 181 ifirstLM(Lrun,Mrun,icent)=min(iorb,ifirstLM(Lrun,Mrun,icent)) [all …]
|
/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/ |
H A D | LatticeGaussianProduct.cpp | 65 int icent = 0; in evaluateLog() local 77 dist = d_table.getDistRow(iat)[icent]; in evaluateLog() 83 icent++; in evaluateLog() 96 int icent = ParticleCenter[iat]; in ratio() local 97 if (icent == -1) in ratio() 108 int icent = ParticleCenter[iat]; in evalGrad() local 109 if (icent == -1) in evalGrad() 121 int icent = ParticleCenter[iat]; in ratioGrad() local 122 if (icent == -1) in ratioGrad() 149 int icent = 0; in evaluateLogAndStore() local [all …]
|
/dports/science/nwchem-data/nwchem-7.0.2-release/src/basis/ |
H A D | bas_contrib.F | 10 integer ncent, icent, geom 18 do icent = 1, ncent 19 status = bas_ce2cnr(basis, icent, cnr(1,icent), cnr(2,icent)) 20 status = bas_ce2bfr(basis, icent, bfr(1,icent), bfr(2,icent))
|
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/ |
H A D | bas_contrib.F | 10 integer ncent, icent, geom 18 do icent = 1, ncent 19 status = bas_ce2cnr(basis, icent, cnr(1,icent), cnr(2,icent)) 20 status = bas_ce2bfr(basis, icent, bfr(1,icent), bfr(2,icent))
|
/dports/science/py-scipy/scipy-1.7.1/scipy/special/cdflib/ |
H A D | cumchn.f | 62 INTEGER i,icent local 113 icent = int(xnonc) 114 IF (icent.EQ.0) icent = 1 121 lfact = alngam(dble(icent+1)) 122 lcntwt = -xnonc + icent*log(xnonc) - lfact 129 CALL cumchi(x,dg(icent),pcent,ccum) 135 dfd2 = dg(icent)/2.0D0 151 i = icent 187 i = icent
|
H A D | cumfnc.f | 69 INTEGER i,icent,ierr,status local 117 icent = xnonc 118 IF (.NOT.(DABS(xnonc-icent).LT.1)) THEN 122 IF (icent.EQ.0) icent = 1 126 centwt = exp(-xnonc+icent*log(xnonc)-alngam(dble(icent+1))) 143 CALL bratio(dfn*half+dble(icent),dfd*half,xx,yy,betdn,dummy,ierr) 144 adn = dfn/2.0D0 + dble(icent) 153 i = icent 171 40 i = icent + 1
|
/dports/math/scilab/scilab-6.1.1/scilab/modules/statistics/src/dcdflib/ |
H A D | cumchn.f | 77 INTEGER i,icent,iterb,iterf,ntired 129 icent = int(xnonc) 130 IF (icent.EQ.0) icent = 1 137 lfact = alngam(dble(icent+1)) 138 lcntwt = -xnonc + icent*log(xnonc) - lfact 145 CALL cumchi(x,dg(icent),pcent,ccum) 151 dfd2 = dg(icent)/2.0D0 169 i = icent 208 i = icent
|
H A D | cumfnc.f | 69 INTEGER i,icent,ierr 115 icent = xnonc 116 IF (icent.EQ.0) icent = 1 120 centwt = exp(-xnonc+icent*log(xnonc)-alngam(dble(icent+1))) 137 CALL bratio(dfn*half+dble(icent),dfd*half,xx,yy,betdn,dummy,ierr) 138 adn = dfn/2.0D0 + dble(icent) 147 i = icent 159 40 i = icent + 1
|
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/utilities/ |
H A D | beom.F | 146 integer icent 159 ok = geom_cent_set(geom, icent, t, c, q) 204 logical function beom_cent_get(geom,icent,t,c,q) 207 integer icent 217 ok = geom_cent_get(geom, icent, t, c, q) 232 logical function beom_cent_tag(geom,icent,t) 235 integer icent 243 ok = geom_cent_tag(geom,icent,t) 393 logical function beom_mass_get(geom,icent,mass) 396 integer icent [all …]
|
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/utilities/ |
H A D | beom.F | 146 integer icent 159 ok = geom_cent_set(geom, icent, t, c, q) 204 logical function beom_cent_get(geom,icent,t,c,q) 207 integer icent 217 ok = geom_cent_get(geom, icent, t, c, q) 232 logical function beom_cent_tag(geom,icent,t) 235 integer icent 243 ok = geom_cent_tag(geom,icent,t) 393 logical function beom_mass_get(geom,icent,mass) 396 integer icent [all …]
|
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/geom/ |
H A D | geom_total.F90 | 284 do icent = 1, min(max_num_cent, order_geo) 554 do icent = 2, num_cent 555 pnum_unique_geo = pnum_unique_geo*(order_cent(icent)+1)*(order_cent(icent)+2)/2 565 do icent = 1, num_cent 569 num_cent_derv = (order_cent(icent)+1)*(order_cent(icent)+2)/2 577 do z_derv = 0, order_cent(icent) 637 do icent = 1, num_cent 707 do icent = 2, num_cent 708 num_unique_geo = num_unique_geo*(order_cent(icent)+1)*(order_cent(icent)+2)/2 822 do icent = 2, num_cent [all …]
|
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/ |
H A D | gen1int_gaupot.F90 | 89 integer icent !incremental recorder local 137 do icent = 1, gaussian_pot%num_origin 138 gaussian_pot%idx_gauorg(icent) = icent 166 integer icent !incremental recorder over centers local 179 do icent = 1, gaussian_pot%num_origin 180 write(io_viewer,120) gaussian_pot%idx_gauorg(icent), & 181 gaussian_pot%gaupot_origin(:,icent), & 182 gaussian_pot%gaupot_charge(icent), & 183 gaussian_pot%gaupot_expt(icent) 351 do icent = 2, gaussian_pot%num_origin [all …]
|
H A D | gen1int_nucpot.F90 | 109 integer icent !incremental recorder local 151 do icent = 1, pot_energy%num_nuclei 152 pot_energy%idx_nuclei(icent) = icent 195 do icent = 1, pot_energy%num_nuclei 365 do icent = 2, pot_energy%num_nuclei 426 integer icent !incremental recorder local 476 do icent = 1, pso%num_nuclei 477 write(io_viewer,120) pso%idx_nuclei(icent), & 478 pso%coord_nuclei(:,icent) 628 do icent = 1, pso%num_nuclei [all …]
|
/dports/biology/molden/molden5.8/ |
H A D | zread.f | 62 read(string,2110,err=200) icard,icent,jel 64 read(string,2111,err=200) icard,icent,jel 80 read(string,2210,err=200) icard,icent,jel,iz(1,2),pbl,np1 101 & icard,icent,jel,iz(1,3),pbl,np1,iz(2,3),pa,np2 104 & icard,icent,jel,iz(1,3),pbl,np1,iz(2,3),pa,np2 209 read(string,2110,err=200) icard,icent,jel 211 read(string,2111,err=200) icard,icent,jel 227 read(string,2210,err=200) icard,icent,jel,iz(1,2),pbl 229 read(string,2211,err=200) icard,icent,jel,iz(1,2),pbl 253 read(string,2310,err=200) icard,icent,jel,iz(1,3),pbl, [all …]
|
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/symmetry/ |
H A D | sym_sym.F | 30 integer icent, jcent, idim, jdim 88 do icent = 1, ncent 89 if (.not. bas_ce2bfr(basis, icent, ilo, ihi)) 114 do icent = 1, ncent 163 integer icent, jcent, idim, jdim, maxf, ang_max 200 icebflo = ce_bfr(1,icent) 201 icebfhi = ce_bfr(2,icent) 204 icnlo = ce_cnr(1,icent) 205 icnhi = ce_cnr(2,icent) 211 call upd_atom_block(g_b, basis, icent, jcent, aij) [all …]
|
/dports/science/nwchem-data/nwchem-7.0.2-release/src/symmetry/ |
H A D | sym_sym.F | 30 integer icent, jcent, idim, jdim 88 do icent = 1, ncent 89 if (.not. bas_ce2bfr(basis, icent, ilo, ihi)) 114 do icent = 1, ncent 163 integer icent, jcent, idim, jdim, maxf, ang_max 200 icebflo = ce_bfr(1,icent) 201 icebfhi = ce_bfr(2,icent) 204 icnlo = ce_cnr(1,icent) 205 icnhi = ce_cnr(2,icent) 211 call upd_atom_block(g_b, basis, icent, jcent, aij) [all …]
|
/dports/science/nwchem-data/nwchem-7.0.2-release/src/atomscf/ |
H A D | atscf_ecp.F | 29 integer icent ! center index 63 do icent = 1,nat 83 if (.not.geom_ecp_get(geom,icent)) return 92 if (.not.bas_ce2cnr(ecpis,icent,clo,chi)) 95 if (.not.(bas_isce(geom,ecpis,icent))) then 102 & hatom,sz_hatom,nbas,zeta,cont,ucont,nz,icent) 105 & hatom,sz_hatom,nbas,zeta,cont,ucont,nz,icent) 126 integer icent ! [input] lexical index of center 234 & hatom,sz_hatom,nbas,zeta,cont,ucont,nz,icent, 290 integer icent ! [input] lexical index of center [all …]
|
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/atomscf/ |
H A D | atscf_ecp.F | 29 integer icent ! center index 63 do icent = 1,nat 83 if (.not.geom_ecp_get(geom,icent)) return 92 if (.not.bas_ce2cnr(ecpis,icent,clo,chi)) 95 if (.not.(bas_isce(geom,ecpis,icent))) then 102 & hatom,sz_hatom,nbas,zeta,cont,ucont,nz,icent) 105 & hatom,sz_hatom,nbas,zeta,cont,ucont,nz,icent) 126 integer icent ! [input] lexical index of center 234 & hatom,sz_hatom,nbas,zeta,cont,ucont,nz,icent, 290 integer icent ! [input] lexical index of center [all …]
|
/dports/science/nwchem-data/nwchem-7.0.2-release/src/geom/ |
H A D | geom.F | 258 geom_check_cent = icent.gt.0 .and. icent.le.ncenter(geom) 2564 write(unit,3) icent,tags(icent,geom), 2750 write(LuOut,4) icent, tags(icent,geom), charge(icent,geom), 2763 write(LuOut,4) icent, tags(icent,geom), charge(icent,geom), 2841 write(LuOut,44) tags(icent,geom), geom_mass(icent,geom) 4995 if (icent.le.0 .or. icent.gt.ncenter(geom)) then 5026 if (icent.le.0 .or. icent.gt.ncenter(geom)) then 5274 if (.not.(icent.gt.0.and.icent.le.ncenter(geom))) then 5301 if (.not.(icent.gt.0.and.icent.le.ncenter(geom))) then 7540 if (icent.le.0 .or. icent.gt.ncenter(geom)) then [all …]
|
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/geom/ |
H A D | geom.F | 258 geom_check_cent = icent.gt.0 .and. icent.le.ncenter(geom) 2568 write(unit,3) icent,tags(icent,geom), 2756 write(LuOut,4) icent, tags(icent,geom), charge(icent,geom), 2769 write(LuOut,4) icent, tags(icent,geom), charge(icent,geom), 2847 write(LuOut,44) tags(icent,geom), geom_mass(icent,geom) 5001 if (icent.le.0 .or. icent.gt.ncenter(geom)) then 5032 if (icent.le.0 .or. icent.gt.ncenter(geom)) then 5280 if (.not.(icent.gt.0.and.icent.le.ncenter(geom))) then 5307 if (.not.(icent.gt.0.and.icent.le.ncenter(geom))) then 7546 if (icent.le.0 .or. icent.gt.ncenter(geom)) then [all …]
|
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/hessian/analytic/ |
H A D | hess_pxfy.F | 27 integer icent, jcent, idir, jdir, ipert, jpert 39 do icent = 1, ncent 40 if (oactive(icent)) then 41 ipert = 3*(icent-1) 47 do jcent = 1, icent
|
/dports/science/nwchem-data/nwchem-7.0.2-release/src/hessian/analytic/ |
H A D | hess_pxfy.F | 27 integer icent, jcent, idir, jdir, ipert, jpert 39 do icent = 1, ncent 40 if (oactive(icent)) then 41 ipert = 3*(icent-1) 47 do jcent = 1, icent
|
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/pcm/ |
H A D | pcm_config.F90 | 365 integer :: jatom, icent, mulcnt, isymop local 370 do icent = 1, nucind 371 mulcnt = istbnu(icent) 374 coora(1,jatom) = cord(1,icent) 375 coora(2,jatom) = cord(2,icent) 376 coora(3,jatom) = cord(3,icent) 381 coora(1,jatom) = pt(iand(isymax(1,1),isymop))*cord(1,icent) 382 coora(2,jatom) = pt(iand(isymax(2,1),isymop))*cord(2,icent) 383 coora(3,jatom) = pt(iand(isymax(3,1),isymop))*cord(3,icent)
|
/dports/science/cdcl/dcl-5.4.8-C/src/grph1/sgpack/ |
H A D | sgtxzr.c | 19 integer *irota, integer *icent, integer *index, ftnlen chars_len) in sgtxzr_() argument 34 if (! (-1 <= *icent && *icent <= 1)) { in sgtxzr_() 47 sztxop_(rsize, irota, icent, index); in sgtxzr_()
|