/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/hessian/analytic/ |
H A D | hess_pxfy.F | 27 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
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H A D | hess_sxsy.F | 30 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
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/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 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
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H A D | hess_sxsy.F | 30 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
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/ |
H A D | set_irr_sym.f90 | 45 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 …]
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H A D | sym_def.f90 | 30 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)
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H A D | symdvscf.f90 | 39 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)
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H A D | sym_dmag.f90 | 40 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)
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H A D | epa.f90 | 69 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)
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H A D | obsolete.f90 | 713 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 …]
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H A D | dynmatrix.f90 | 54 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
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H A D | elph_tetra_mod.f90 | 63 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 [all …]
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H A D | addnlcc.f90 | 42 integer :: nrtot, ipert, jpert, is, is1, irr, ir, mode, mode1 local 107 do jpert = 1, npert (irr)
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H A D | elphon.f90 | 728 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)
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H A D | ep_matrix_element_wannier.f90 | 191 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)
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H A D | addnlcc_zstar_eu_us.f90 | 35 INTEGER :: nrtot, ipert, jpert, is, is1, irr, ir, mode, mode1 local
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H A D | set_irr.f90 | 61 integer :: na, nb, imode, jmode, ipert, jpert, nsymtot, imode0, & local
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/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/not_epw_comp/ |
H A D | elphon.f90 | 676 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 …]
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