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Searched refs:icent (Results 1 – 25 of 196) sorted by relevance

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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/test_f90/basic/
H A Dtest_sort_cents.F9057 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 Dsymtra.F139 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 DLatticeGaussianProduct.cpp65 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 Dbas_contrib.F10 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 Dbas_contrib.F10 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 Dcumchn.f62 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 Dcumfnc.f69 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 Dcumchn.f77 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 Dcumfnc.f69 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 Dbeom.F146 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 Dbeom.F146 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 Dgeom_total.F90284 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 Dgen1int_gaupot.F9089 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 Dgen1int_nucpot.F90109 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 Dzread.f62 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 Dsym_sym.F30 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 Dsym_sym.F30 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 Datscf_ecp.F29 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 Datscf_ecp.F29 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 Dgeom.F258 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 Dgeom.F258 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 Dhess_pxfy.F27 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 Dhess_pxfy.F27 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 Dpcm_config.F90365 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 Dsgtxzr.c19 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_()

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