| /dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/ |
| H A D | additional_kpoints.f90 | 44 INTEGER :: nqtot, i,j,k, iq, jq local
73 nqtot=1
80 nqtot = nqx1*nqx2*nqx3
81 nkstot = nkstot_old + nkstot_add*nqtot
90 iq = nqtot
109 …IF(nqtot>1) WRITE(stdout,"(5x,a,i6,a)") "Furthermore, ",nkstot_add*nqtot, " k-points where added …
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| /dports/science/berkeleygw/BGW-2.0.0/Epsilon/ |
| H A D | epsbinasc.f90 | 24 nfiles,ng1,ng2,ngq1,ngq2,nmtx1,nmtx2,nq,nqtot, & variable
40 read(55,*) nqtot
41 SAFE_ALLOCATE(q2, (3,nqtot))
121 if(istart-1.ne.nqtot) then
122 write(0,*) 'found = ', istart - 1, ' expected ', nqtot
157 write(12,*) nqtot,((q2(j,iq),j=1,3),iq=1,nqtot)
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| H A D | epsascbin.f90 | 26 nfiles,ng1,ng2,ngq1,ngq2,nmtx1,nmtx2,nq,nqtot, & variable
45 read(55,*) nqtot
46 SAFE_ALLOCATE(q2, (3,nqtot))
126 if(istart-1.ne.nqtot) then
127 write(0,*) 'found = ', istart - 1, ' expected ', nqtot
162 write(12) nqtot,((q2(j,iq),j=1,3),iq=1,nqtot)
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| H A D | epsmat_merge.f90 | 24 nfiles,ng1,ng2,ngq1,ngq2,nmtx1,nmtx2,nq,nqtot, & variable
46 read(55,*) ecuts1,nqtot
47 SAFE_ALLOCATE(q1, (3,nqtot))
48 SAFE_ALLOCATE(q2, (3,nqtot))
49 do iq=1,nqtot
202 if(istart-1.ne.nqtot) then
250 write(12) nqtot,((q1(j,iq),j=1,3),iq=1,nqtot)
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| H A D | epsmat_merge.inp | 1 44 7 ! ecuts1, nqtot
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/ |
| H A D | dvscf_q2r.f90 | 171 INTEGER :: nqtot variable
333 nqtot = nq1 * nq2 * nq3
392 nqlocal = nqtot
394 nqlocal = nqtot / npool
395 rest = nqtot - nqlocal * npool
414 ALLOCATE(xqs_cry_global(3, nqtot))
601 WRITE(iunrlatt, '(I8)') nqtot
638 w_pot = w_pot / REAL(nqtot, DP)
1148 IF (SUM(nq_iqirr) < nqtot) CALL errore('read_rotate_dvscf', &
1150 IF (SUM(nq_iqirr) > nqtot) CALL errore('read_rotate_dvscf', &
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/grid/ |
| H A D | grid_loop.F | 9 , nqtot,iniz, ifin, rho, delrho,
99 integer nqtot,ncubenz,ntot_cube
258 nqtot=nqtotc
272 & rho_int, nqtot,
312 & rho_int, nqtot,
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| H A D | grid_quadvw.F | 5 & rho_int, nqtot,
99 , nqtot, iniz, ifin, rho, delrho,
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| H A D | grid_quadvw1.F | 8 & rho_int, nqtot,
102 & rho_int, nqtot,
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| H A D | grid_quadv0.F | 76 & nbf_ao_mxnbf_ce2, nqtot,
359 nqtot = 0
757 call grid_quadv0a(g_dens,ncoef_max,nctrs,rho_int,nqtot,
818 , g_dens,ncoef_max,nctrs,rho_int,nqtot,
900 call ga_igop(Msg_nqtot,nqtot,1,'+')
986 & rho_int,' npts: ',nqtot,' nctrs: ',nctrs
991 & ' npts: ',nqtot,' nctrs: ',nctrs
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/grid/ |
| H A D | grid_loop.F | 9 , nqtot,iniz, ifin, rho, delrho,
99 integer nqtot,ncubenz,ntot_cube
258 nqtot=nqtotc
272 & rho_int, nqtot,
312 & rho_int, nqtot,
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| H A D | grid_quadvw.F | 5 & rho_int, nqtot,
99 , nqtot, iniz, ifin, rho, delrho,
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| H A D | grid_quadvw1.F | 8 & rho_int, nqtot,
102 & rho_int, nqtot,
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| H A D | grid_quadv0.F | 76 & nbf_ao_mxnbf_ce2, nqtot,
359 nqtot = 0
757 call grid_quadv0a(g_dens,ncoef_max,nctrs,rho_int,nqtot,
818 , g_dens,ncoef_max,nctrs,rho_int,nqtot,
900 call ga_igop(Msg_nqtot,nqtot,1,'+')
986 & rho_int,' npts: ',nqtot,' nctrs: ',nctrs
991 & ' npts: ',nqtot,' nctrs: ',nctrs
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/dftgrad/ |
| H A D | dftg_griddo.F | 4 & rho_int, nqtot, iniz, ifin, rho, delrho,
42 integer nqtot
204 , nqtot,iniz, ifin, rho, delrho,
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| H A D | dftg_gridv0.F | 92 & npol, nxyz, max_at_bf, nqtot,
246 nqtot = 0
577 & rho_int, nqtot, int_mb(iniz), int_mb(ifin),
612 & rho_int, nqtot, int_mb(iniz), int_mb(ifin),
676 call ga_igop(Msg_nqtot,nqtot,1,'+')
684 & nqtot/natoms
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| H A D | dftg_gridv0a.F | 3 & rho_int, nqtot, iniz, ifin, rho, delrho,
48 integer nqtot
275 & rho_int, nqtot, iniz, ifin, rho, delrho,
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| H A D | dftg_gridv0b.F | 3 & rho_int, nqtot, iniz, ifin, rho, delrho,
55 integer nqtot
327 nqtot = nqtot + nqpts
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/dftgrad/ |
| H A D | dftg_griddo.F | 4 & rho_int, nqtot, iniz, ifin, rho, delrho,
42 integer nqtot
204 , nqtot,iniz, ifin, rho, delrho,
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| H A D | dftg_gridv0.F | 92 & npol, nxyz, max_at_bf, nqtot,
246 nqtot = 0
577 & rho_int, nqtot, int_mb(iniz), int_mb(ifin),
612 & rho_int, nqtot, int_mb(iniz), int_mb(ifin),
676 call ga_igop(Msg_nqtot,nqtot,1,'+')
684 & nqtot/natoms
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| H A D | dftg_gridv0a.F | 3 & rho_int, nqtot, iniz, ifin, rho, delrho,
48 integer nqtot
275 & rho_int, nqtot, iniz, ifin, rho, delrho,
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| H A D | dftg_gridv0b.F | 3 & rho_int, nqtot, iniz, ifin, rho, delrho,
55 integer nqtot
324 nqtot = nqtot + nqpts
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| /dports/science/siesta/siesta-4.1.5/Src/ |
| H A D | atomlwf.F | 113 . jj,k,mu,nct,nelectr,nf,nm,norb,nqtot,nu,numloc,nhij,indmu, local
277 nqtot = nint(qtot)
278 if (abs(nqtot-qtot+tiny) .gt. 1e-3) then
488 if ((ioptlwf .eq. 2) .and. (nbands .ne. nqtot/2)) then
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| /dports/science/berkeleygw/BGW-2.0.0/testsuite/Si-EPM/ |
| H A D | epsconv_binasc.inp | 1 2 ! nqtot
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| H A D | epsconv_ascbin.inp | 1 2 ! nqtot
|