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Searched refs:jpert (Results 1 – 18 of 18) sorted by relevance

/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/hessian/analytic/
H A Dhess_pxfy.F27 integer icent, jcent, idir, jdir, ipert, jpert
49 jpert = 3*(jcent-1)
51 jpert = jpert + 1
52 if (jpert.le.ipert) then ! take advantage of symmetry of hessian
53 jindex = jpert
58 if (ipert .ne. jpert) then
59 hess(ipert,jpert) = hess(ipert,jpert) - deltah
60 hess(jpert,ipert) = hess(jpert,ipert) - deltah
62 hess(ipert,jpert) = hess(ipert,jpert) - deltah
H A Dhess_sxsy.F30 integer icent, idir, ipert, jcent, jdir, jpert, iocc, jocc
79 jpert = 3*(jcent-1)
81 jpert = jpert + 1
82 if (jpert .gt. ipert) goto 30
95 lo(1) = jpert + noffset
96 hi(1) = jpert + noffset
97 if(ipert.eq.jpert) then
118 hess(ipert,jpert) = hess(ipert,jpert) + deltah
119 if (ipert .ne. jpert) then
120 hess(jpert,ipert) = hess(jpert,ipert) + deltah
/dports/science/nwchem-data/nwchem-7.0.2-release/src/hessian/analytic/
H A Dhess_pxfy.F27 integer icent, jcent, idir, jdir, ipert, jpert
49 jpert = 3*(jcent-1)
51 jpert = jpert + 1
52 if (jpert.le.ipert) then ! take advantage of symmetry of hessian
53 jindex = jpert
58 if (ipert .ne. jpert) then
59 hess(ipert,jpert) = hess(ipert,jpert) - deltah
60 hess(jpert,ipert) = hess(jpert,ipert) - deltah
62 hess(ipert,jpert) = hess(ipert,jpert) - deltah
H A Dhess_sxsy.F30 integer icent, idir, ipert, jcent, jdir, jpert, iocc, jocc
79 jpert = 3*(jcent-1)
81 jpert = jpert + 1
82 if (jpert .gt. ipert) goto 30
95 lo(1) = jpert + noffset
96 hi(1) = jpert + noffset
97 if(ipert.eq.jpert) then
118 hess(ipert,jpert) = hess(ipert,jpert) + deltah
119 if (ipert .ne. jpert) then
120 hess(jpert,ipert) = hess(jpert,ipert) + deltah
/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/
H A Dset_irr_sym.f9045 integer :: na, imode, jmode, ipert, jpert, kpert, nsymtot, imode0, & local
124 do jpert = 1, npert (irr)
125 imode = imode0 + jpert
130 tmq (jpert, ipert, irr) = tmq (jpert, ipert, irr) + CONJG(u ( &
134 t (jpert,ipert,irot,irr)=t(jpert,ipert,irot,irr) &
137 t (jpert,ipert,irot,irr)=t(jpert,ipert,irot,irr) &
156 do jpert = 1, npert (irr)
159 wrk = wrk + t (ipert,kpert,irot,irr) * conjg( t(jpert,kpert,irot,irr))
161 if (jpert.ne.ipert .and. abs(wrk)> 1.d-6 ) &
162 call errore('set_irr_sym_new','wrong representation',100*irr+10*jpert+ipert)
[all …]
H A Dsym_def.f9030 integer :: ipert, jpert, isym, irot local
46 do jpert = 1, npert (irr)
47 w_def (ipert) = w_def (ipert) + tmq (jpert, ipert, irr) &
48 * def (jpert)
62 do jpert = 1, npert (irr)
63 w_def (ipert) = w_def (ipert) + t (jpert, ipert, irot, irr) &
64 * def (jpert)
H A Dsymdvscf.f9039 integer :: is, ri, rj, rk, i, j, k, ipert, jpert, ipol, isym, & local
80 do jpert = 1, nper
81 aux2 = aux2 + tmq (jpert, ipert, irr) * &
82 dvtosym (ri, rj, rk, is, jpert) * phase (1)
122 do jpert = 1, nper
123 add_dvsym(ipert) = add_dvsym(ipert) + t (jpert, ipert, irot, irr) * &
124 dvtosym (ri, rj, rk, is, jpert) * phase (isym)
H A Dsym_dmag.f9040 integer :: is, ri, rj, rk, i, j, k, ipert, jpert, ipol, isym, & local
101 do jpert = 1, nper
103 aux2(is-1) = aux2(is-1) + tmq (jpert, ipert, irr) * &
104 dmagtosym (ri, rj, rk, is, jpert) * phase (1)
173 do jpert = 1, nper
176 t (jpert, ipert, irot, irr) * &
177 dmagtosym (ri, rj, rk, is, jpert) * phase (isym)
H A Depa.f9069 nu, mu, vu, ipert, jpert, ii, jj, kk, ll, ijob, & variable
303 do jpert = 1, nmodes
305 el_ph_sum(ipert, jpert) = el_ph_sum(ipert, jpert) &
307 * el_ph_mat(jbnd, ibnd, ik, jpert) * weight
347 do jpert = 1, nmodes
349 el_ph_sum(ipert, jpert) = el_ph_sum(ipert, jpert) &
351 * el_ph_mat(jbnd, ibnd, ik, jpert) * weight
391 do jpert = 1, nmodes
393 el_ph_sum(ipert, jpert) = &
395 * el_ph_mat(jbnd, ibnd, ik, jpert)
H A Dobsolete.f90713 do jpert = 1, npert (irr)
714 imode = imode0 + jpert
719 tmq (jpert, ipert, irr) = tmq (jpert, ipert, irr) + &
722 t (jpert, ipert, irot, irr) = t (jpert, ipert, irot, irr) &
876 do jpert = 1, npert (irr)
877 imode = imode0 + jpert
882 tmq (jpert, ipert, irr) = tmq (jpert, ipert, irr) + CONJG(u ( &
885 t (jpert, ipert, irot, irr) = t (jpert, ipert, irot, irr) &
900 do jpert = 1, npert (irr)
1373 nu = jmode0 + jpert
[all …]
H A Ddynmatrix.f9054 ipert, jpert, mu, nu, i, j, nqq local
78 do jpert = 1, npert (jrr)
79 nu = jmode0 + jpert
86 do jpert = 1, npert (jrr)
87 nu = jmode0 + jpert
H A Delph_tetra_mod.f9063 INTEGER :: iq, ipert, jpert, nu, iuelph, nbnd_fs, ntpp, rest, & local
140 DO jpert = 1, 3 * nat
143 el_ph_sum (ipert, jpert) = SUM(wght( 1:nbnd_fs, 1:nbnd_fs, ikks(1:nksq)) &
162 DO jpert = 1, 3 * nat
164 & + REAL(CONJG(dyn(jpert, nu)) * el_ph_sum(jpert, ipert) * dyn(ipert, nu), dp)
527 INTEGER :: ipert, jpert, iuelph, nu, nbnd_fs, iq, ntpp, rest, & local
597 DO jpert = 1, 3 * nat
624 DO jpert = 1, 3 * nat
626 & + REAL(CONJG(dyn(jpert,nu)) * el_ph_sum(jpert,ipert,nu) * dyn(ipert,nu), dp)
714 DO jpert = 1, 3 * nat
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H A Daddnlcc.f9042 integer :: nrtot, ipert, jpert, is, is1, irr, ir, mode, mode1 local
107 do jpert = 1, npert (irr)
H A Delphon.f90728 INTEGER :: ik, ikk, ikq, isig, ibnd, jbnd, ipert, jpert, nu, mu, & local
979 do jpert = 1, 3 * nat
984 g2(1+nkBZ*(ispin-1):nkBZ+nkBZ*(ispin-1),ipert,jpert)
998 gf(ipert,jpert,isig) = gf(ipert,jpert,isig) + &
1175 INTEGER :: ik, ikk, ikq, isig, ibnd, jbnd, ipert, jpert, nu, mu, & local
1256 DO jpert = 1, 3 * nat
1258 el_ph_sum (ipert, jpert) = el_ph_sum (ipert, jpert) + weight * &
1260 el_ph_mat (jbnd, ibnd, ik, jpert)
H A Dep_matrix_element_wannier.f90191 INTEGER :: ik, ikk, ikq, ibnd, jbnd, ipert, jpert, nu, mu, & local
239 WRITE (iuelphmat) ((u(ipert,jpert),ipert=1,nmodes),jpert=1,nmodes)
240 WRITE (iuelphmat) ((dyn(ipert,jpert),ipert=1,3*nat),jpert=1,3*nat)
H A Daddnlcc_zstar_eu_us.f9035 INTEGER :: nrtot, ipert, jpert, is, is1, irr, ir, mode, mode1 local
H A Dset_irr.f9061 integer :: na, nb, imode, jmode, ipert, jpert, nsymtot, imode0, & local
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/not_epw_comp/
H A Delphon.f90676 INTEGER :: ik, ikk, ikq, isig, ibnd, jbnd, ipert, jpert, nu, mu, & local
920 do jpert = 1, 3 * nat
925 g2(1+nkBZ*(ispin-1):nkBZ+nkBZ*(ispin-1),ipert,jpert)
940 gf(ipert,jpert,isig) = gf(ipert,jpert,isig) + &
1100 integer :: n, ik, ikk, ikq, pbnd, ibnd, jbnd, ipert, jpert, nu, mu, vu local
1128 do jpert = 1, 3 * nat
1131 el_ph_mat (jbnd, ibnd, ik, jpert)
1331 INTEGER :: ik, ikk, ikq, isig, ibnd, jbnd, ipert, jpert, nu, mu, & local
1412 DO jpert = 1, 3 * nat
1414 el_ph_sum (ipert, jpert) = el_ph_sum (ipert, jpert) + weight * &
[all …]