| /dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
| H A D | symm_base.f90 | 268 DO irot = 1, 32
327 sname(irot+nrot) = s0name(imat(irot)+32)
330 s(kpol,jpol,irot+nrot) = -s(kpol,jpol,irot)
489 irot = 1
498 sym(irot) = checksym ( irot, nat, ityp, xau, xau, ft_ )
529 sym(irot) = checksym( irot, nat, ityp, xau, rau, ft_ )
556 sym(irot) = checksym( irot, nat, ityp, xau, rau, ft_ )
589 IF (s(3,3,irot) == -1) sym(irot) = .FALSE.
1119 irot = 1
1128 sym(irot) = checksym( irot, nat, ityp, xau, xau, ft_ )
[all …]
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| H A D | irrek.f90 | 162 DO irot = 1, nrot
163 jrot = irg(irot)
170 IF (t_rev(jrot) == 1) xks(:,irot) = -xks(:,irot)
177 irot = (ic - 1) * nsym + 1
199 ABS( xks(1,irot) + xks(1,jrot) - &
201 ABS( xks(2,irot) + xks(2,jrot) - &
229 irot = (ic - 1) * nsym + 1
317 DO irot = 1, nrot
318 xks(:) = invs(:,1,irot) * xkg(1) + &
319 invs(:,2,irot) * xkg(2) + &
[all …]
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| H A D | symmetrize_at.f90 | 44 integer :: na, icar, ipol, jpol, kpol, lpol, irot local
59 do irot = 1, nsym
62 work = s (1, kpol, irot) * xau (1, na) + &
63 s (2, kpol, irot) * xau (2, na) + &
64 s (3, kpol, irot) * xau (3, na) - &
65 ft(kpol,irot)
66 tau (kpol, irt(irot,na)) = tau (kpol, irt(irot,na)) + work &
90 do irot=1,nsym
93 sat(icar,lpol) = at_old(icar,1) * s(lpol,1,irot) &
94 + at_old(icar,2) * s(lpol,2,irot) &
[all …]
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| H A D | coset.f90 | 44 INTEGER :: irot, ncos, isym, nc, nelm local
55 DO irot = 1, nrot
56 done (irot) = sym (irot)
57 IF ( sym (irot) ) THEN
59 irg (nsym) = irot
76 DO irot = 1, nrot
77 IF ( .NOT.done(irot) ) THEN
80 irg (nelm) = table (irot, irg (isym) )
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/ |
| H A D | symdynph_gq.f90 | 50 integer :: isymq, sna, snb, irot, na, nb, ipol, jpol, lpol, kpol, & local
122 irot = isymq
123 sna = irt (irot, na)
124 snb = irt (irot, nb)
138 s (ipol, kpol, irot) * s (jpol, lpol, irot) &
142 s (ipol, kpol, irot) * s (jpol, lpol, irot) &
151 irot = isymq
152 sna = irt (irot, na)
153 snb = irt (irot, nb)
161 + s(ipol,kpol,invs(irot))*s(jpol,lpol,invs(irot))&
[all …]
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| H A D | set_irr_sym.f90 | 46 irr, ipol, jpol, isymq, irot, sna local
70 irot = isymq
72 irot = irotmq
96 sna = irt (irot, na)
99 arg = arg + xq (ipol) * rtau (ipol, irot, na)
102 if ((isymq.eq.nsymtot.and.minus_q).OR.(t_rev(irot)==1)) then
109 wrk_ru (ipol, sna) = wrk_ru (ipol, sna) + s (jpol, ipol, irot) &
133 IF (t_rev(irot)==1) THEN
134 t (jpert,ipert,irot,irr)=t(jpert,ipert,irot,irr) &
137 t (jpert,ipert,irot,irr)=t(jpert,ipert,irot,irr) &
[all …]
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| H A D | sym_dmage.f90 | 30 integer :: is, ri, rj, rk, i, j, k, irot, ipol, jpol, kpol local
59 do irot = 1, nsym
60 call rotate_grid_point (s_scaled(1,1,irot), ftau(1,irot), &
70 s(ipol,jpol,irot) * aux(ri,rj,rk,is,jpol)
80 magrot(kpol) = s(1,kpol,invs(irot))*mag(1) + &
81 s(2,kpol,invs(irot))*mag(2) + &
82 s(3,kpol,invs(irot))*mag(3)
84 if (sname(irot)(1:3)=='inv') magrot=-magrot
85 if(t_rev(irot).eq.1) magrot=-magrot
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| H A D | sym_dns.f90 | 39 m0, m00, isym, irot local
152 irot = isym
159 arg = ( xq(1) * rtau(1,irot,na) + &
160 xq(2) * rtau(2,irot,na) + &
161 xq(3) * rtau(3,irot,na) ) * tpi
166 nb = irt (irot, na)
172 dnr(m0,m00,:,nb,jp) * t(jp,ip,irot,irr) * &
176 d1(m0 ,m1,irot) * d1(m00,m2,irot) * &
177 dnr(m0,m00,:,nb,jp) * t(jp,ip,irot,irr) * &
181 d2(m0 ,m1,irot) * d2(m00,m2,irot) * &
[all …]
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| H A D | syme_dns.f90 | 37 m0, m00, isym, irot local
139 irot = isym
147 nb = irt (irot, na)
153 dnr(m0,m00,is,nb,jp) * s(ip,jp,irot)
156 d1(m0 ,m1,irot) * d1(m00,m2,irot) * &
157 dnr(m0,m00,:,nb,jp) * s(ip,jp,irot)
160 d2(m0 ,m1,irot) * d2(m00,m2,irot) * &
161 dnr(m0,m00,:,nb,jp) * s(ip,jp,irot)
164 d3(m0 ,m1,irot) * d3(m00,m2,irot) * &
165 dnr(m0,m00,:,nb,jp) * s(ip,jp,irot)
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| H A D | syme2.f90 | 30 integer :: ix, jx, kx, ri, rj, rk, irot, ip, jp, lp, mp local
52 do irot = 1, nsym
53 CALL rotate_grid_point(s_scaled(1,1,irot), ftau(1,irot), &
62 DBLE (s (ip, lp, irot))* &
63 DBLE (s (jp, mp, irot))* &
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| H A D | syme.f90 | 32 integer :: is, ri, rj, rk, i, j, k, irot, ipol, jpol local
59 do irot = 1, nsym
60 CALL rotate_grid_point(s_scaled(1,1,irot), ftau(1,irot), &
65 s(ipol,jpol,irot) * aux(ri,rj,rk,jpol)
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| /dports/science/py-scipy/scipy-1.7.1/scipy/interpolate/fitpack/ |
| H A D | fptrpe.f | 125 do 540 irot=1,n11
127 i2 = min0(n11-irot,4)
134 l = (ii-1)*m3+irot
156 560 do 620 irot=1,4
157 ij = n11+irot
159 piv = h2(irot)
172 if(irot.eq.4) go to 620
174 j1 = irot+1
182 640 irot =nrold
184 irot = irot+1
[all …]
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| H A D | fptrnp.f | 16 integer i,iband,irot,it,ii,i2,i3,j,jj,l,mid,nmd,m2,m3, local
59 irot = nrold
75 irot = number
78 irot = irot+1
82 call fpgivs(piv,a(irot,1),cos,sin)
86 l = (ii-1)*m3+irot
98 call fprota(cos,sin,h(j),a(irot,i2))
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| H A D | fpgrre.f | 136 irot = nrold
148 irot = number
151 irot = irot+1
155 call fpgivs(piv,ax(irot,1),cos,sin)
157 iq = (irot-1)*my
168 call fprota(cos,sin,h(j),ax(irot,i2))
205 irot = nrold
218 irot = number
221 irot = irot+1
225 call fpgivs(piv,ay(irot,1),cos,sin)
[all …]
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/ |
| H A D | set_small_group_of_q.f90 | 121 integer :: irot, ipol, jpol local
147 do irot = 1, nrot
148 if (.not.sym (irot) ) goto 100
152 raq(ipol) = raq(ipol) + DBLE( s(ipol,jpol,irot) ) * aq( jpol)
155 IF (t_rev(irot)==1) raq=-raq
156 sym (irot) = eqvect (raq, aq, zero, accep)
160 if (modenum.ne.0 .and. sym(irot) ) then
162 sym(irot) = sym(irot) .and. (abs(raq(ipol)-aq(ipol)) < 1.0d-5)
166 if (sym(irot).and..not.minus_q) then
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/HP/src/ |
| H A D | hp_symdnsq.f90 | 36 INTEGER :: isym, irot local
155 irot = isym
161 nb = irt(irot, na)
167 arg = ( xq(1) * rtau(1, irot, na) + &
168 xq(2) * rtau(2, irot, na) + &
169 xq(3) * rtau(3, irot, na) ) * tpi
176 arg2 = ( gi(1, irot) * tau(1, nah_pert) + &
177 gi(2, irot) * tau(2, nah_pert) + &
193 d1(m0,m1,irot) * d1(m00,m2,irot) * &
197 d2(m0,m1,irot) * d2(m00,m2,irot) * &
[all …]
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| /dports/lang/yorick/yorick-y_2_2_04/matrix/ |
| H A D | dbdsqr.c | 574 irot = 1; in dbdsqr()
580 irot = irot + 1; in dbdsqr()
581 work_1( irot ) = cs; in dbdsqr()
643 irot = m - ll; in dbdsqr()
649 irot = irot - 1; in dbdsqr()
724 irot = 1; in dbdsqr()
738 irot = irot + 1; in dbdsqr()
754 irot = irot + 1; in dbdsqr()
848 irot = m - ll; in dbdsqr()
862 irot = irot - 1; in dbdsqr()
[all …]
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/src/ |
| H A D | lr_smallgq.f90 | 53 INTEGER :: irot, isym, ipol, jpol local
80 DO irot = 1, nrot
82 IF (.not.sym(irot) ) goto 100
89 raq(ipol) = raq(ipol) + DBLE( s(ipol,jpol,irot) ) * aq(jpol)
93 sym(irot) = eqvect(raq, aq, zero, accep)
95 IF (sym(irot)) THEN
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| /dports/astro/oskar/OSKAR-2.8.0/oskar/splines/src/ |
| H A D | oskar_dierckx_fpsurf.c | 32 int in = 0, irot = 0, iter = 0, i1 = 0, i2 = 0, i3 = 0, j = 0; in oskar_dierckx_fpsurf() local
301 irot = jrot; in oskar_dierckx_fpsurf()
304 ++irot; in oskar_dierckx_fpsurf()
311 oskar_dierckx_fprota(cos_, sin_, &zi, &f[irot]); in oskar_dierckx_fpsurf()
320 &a[irot + i2 * nc]); in oskar_dierckx_fpsurf()
628 for (irot = jrot; irot <= ncof; ++irot) in oskar_dierckx_fpsurf()
631 i2 = (iband1 < ncof - irot) ? iband1 : ncof - irot; in oskar_dierckx_fpsurf()
652 &q[irot + l1 * nc]); in oskar_dierckx_fpsurf()
692 for (irot = jrot; irot <= ncof; ++irot) in oskar_dierckx_fpsurf()
695 i2 = (iband3 < ncof - irot) ? iband3 : ncof - irot; in oskar_dierckx_fpsurf()
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/ |
| H A D | argos_prepare_rot.F | 1 logical function argos_prepare_rot(irot,jrot,arot,xrot,is,xs,msa,
8 integer msa,nsa,irot,jrot
16 if(nsa.le.0.or.irot.le.0.or.jrot.gt.nsa) then
45 if(is(i).ge.irot.and.is(i).le.jrot) then
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| H A D | argos_prep_rot.F | 1 logical function argos_prep_rot(irot,jrot,arot,xrot,is,xs,msa,nsa)
7 integer msa,nsa,irot,jrot
15 if(nsa.le.0.or.irot.le.0.or.jrot.gt.nsa) then
44 if(is(i).ge.irot.and.is(i).le.jrot) then
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/prepar/ |
| H A D | pre_rot.F | 1 logical function pre_rot(irot,jrot,arot,xrot,is,xs,msa,nsa)
7 integer msa,nsa,irot,jrot local
15 if(nsa.le.0.or.irot.le.0.or.jrot.gt.nsa) then
44 if(is(i).ge.irot.and.is(i).le.jrot) then
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/prepar/ |
| H A D | pre_rot.F | 1 logical function pre_rot(irot,jrot,arot,xrot,is,xs,msa,nsa)
7 integer msa,nsa,irot,jrot
15 if(nsa.le.0.or.irot.le.0.or.jrot.gt.nsa) then
44 if(is(i).ge.irot.and.is(i).le.jrot) then
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/ |
| H A D | argos_prep_rot.F | 1 logical function argos_prep_rot(irot,jrot,arot,xrot,is,xs,msa,nsa)
7 integer msa,nsa,irot,jrot
15 if(nsa.le.0.or.irot.le.0.or.jrot.gt.nsa) then
44 if(is(i).ge.irot.and.is(i).le.jrot) then
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| H A D | argos_prepare_rot.F | 1 logical function argos_prepare_rot(irot,jrot,arot,xrot,is,xs,msa,
8 integer msa,nsa,irot,jrot
16 if(nsa.le.0.or.irot.le.0.or.jrot.gt.nsa) then
45 if(is(i).ge.irot.and.is(i).le.jrot) then
|