/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/ |
H A D | gvecw.f90 | 18 PUBLIC :: g2kin, ecfixed, qcutz, q2sigma 34 REAL(DP) :: q2sigma=0.0_DP ! spread of the penalty function around ecfix variable 89 ( 1.0d0 + qe_erf( ( tpiba2 *gg(ig) - ecfixed )/q2sigma ) )
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H A D | qexsd_input.f90 | 477 SUBROUTINE qexsd_init_ekin_functional(obj,ecfixed,qcutz,q2sigma) argument 483 REAL(DP),INTENT(IN) :: ecfixed,qcutz,q2sigma local 486 CALL qes_init (obj,TAGNAME,ecfixed=ecfixed,qcutz=qcutz,q2sigma=q2sigma)
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H A D | input_parameters.f90 | 382 REAL(DP) :: ecfixed = 0.0_DP, qcutz = 0.0_DP, q2sigma = 0.0_DP variable 631 qcutz, q2sigma, lda_plus_U, lda_plus_u_kind, & local
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H A D | read_namelists.f90 | 192 q2sigma = 0.01_DP 817 CALL mp_bcast( q2sigma, ionode_id, intra_image_comm ) 1440 IF( q2sigma < 0.0_DP ) &
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H A D | qes_init_module.f90 | 2139 SUBROUTINE qes_init_ekin_functional(obj, tagname, ecfixed, qcutz, q2sigma) argument 2147 REAL(DP),INTENT(IN) :: q2sigma local 2155 obj%q2sigma = q2sigma
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
H A D | g2_kin.f90 | 19 USE gvecw, ONLY : ecfixed, qcutz, q2sigma 42 ( 1.D0 + qe_erf( ( g2kin(ig) - ecfixed ) / q2sigma ) )
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H A D | stres_knl.f90 | 18 USE gvecw, ONLY: qcutz, ecfixed, q2sigma 62 arg = ( (gk2-ecfixed)/q2sigma )**2 63 kfac(i) = 1.d0 + qcutz / q2sigma * twobysqrtpi * EXP(-arg)
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H A D | summary.f90 | 46 USE gvecw, ONLY : qcutz, ecfixed, q2sigma, ecutwfc 146 WRITE( stdout, 110 ) ecfixed, qcutz, q2sigma
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H A D | pw_init_qexsd_input.f90 | 52 … ecfixed, qcutz, q2sigma, & 500 CALL qexsd_init_ekin_functional ( obj%ekin_functional, ecfixed, qcutz, q2sigma)
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H A D | input.f90 | 183 q2sigma_ => q2sigma 245 ecfixed, qcutz, q2sigma, lda_plus_U, & 1295 q2sigma_ = q2sigma
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/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/examples/example01/ |
H A D | run_example | 98 qcutz=150., q2sigma=2.0, ecfixed=16.0, 153 qcutz=150., q2sigma=2.0, ecfixed=16.0, 207 qcutz=150., q2sigma=2.0, ecfixed=16.0, 266 qcutz=150., q2sigma=2.0, ecfixed=16.0,
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/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/examples/Restart_example/ |
H A D | run_example | 100 qcutz=150., q2sigma=2.0, ecfixed=16.0, 153 qcutz=150., q2sigma=2.0, ecfixed=16.0, 205 qcutz=150., q2sigma=2.0, ecfixed=16.0,
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/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/cp_sio2/ |
H A D | sio2-us-lda-2.in | 15 qcutz=150., q2sigma=2.0, ecfixed=16.0,
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H A D | sio2-us-lda-1.in | 15 qcutz=150., q2sigma=2.0, ecfixed=16.0,
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H A D | sio2-us-lda-3.in | 15 qcutz=150., q2sigma=2.0, ecfixed=16.0,
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H A D | sio2-us-lda-4.in | 15 qcutz=150., q2sigma=2.0, ecfixed=16.0,
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/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/cp_si/ |
H A D | si-vbc-lda-3.in | 32 q2sigma = 4.0,
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H A D | si-vbc-lda-1.in | 32 q2sigma = 4.0,
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H A D | si-vbc-lda-2.in | 32 q2sigma = 4.0,
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/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/examples/example03/ |
H A D | run_example | 116 ! q2sigma = 8.0,
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/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/ |
H A D | stress.f90 | 160 USE gvecw, ONLY: q2sigma, ecfixed, qcutz, ngw 185 efac = 2.0d0 * qcutz / q2sigma / SQRT(pi) 188 arg(ig) = 1.0d0 + efac * exp( -( ( tpiba2 *gg(ig) - ecfixed ) / q2sigma )**2 )
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H A D | cplib.f90 | 15 USE gvecw, ONLY: ecfixed, qcutz, q2sigma 59 q2sigma = q2sigma_ 160 USE gvecw, ONLY: ecfixed, qcutz, q2sigma 173 WRITE( stdout, 150 ) qcutz, q2sigma, ecfixed
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H A D | input.f90 | 726 ecutrho, ecfixed, qcutz, q2sigma, tk_inp, wmass, & 831 CALL ecutoffs_setup( ecutwfc, ecutrho, ecfixed, qcutz, q2sigma, refg )
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/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/examples/example04/ |
H A D | run_example | 121 q2sigma = 8.0, 293 q2sigma = 8.0, 558 q2sigma = 8.0, 1015 q2sigma = 8.0, 1856 q2sigma = 8.0, 3081 q2sigma = 8.0,
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/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/Doc/ |
H A D | INPUT_CP.def | 641 var ecfixed -type REAL { default { 0.0 }; see { q2sigma } } 642 var qcutz -type REAL { default { 0.0 }; see { q2sigma } } 643 var q2sigma -type REAL { 646 ecfixed, qcutz, q2sigma: parameters for modified functional to be 649 "qcutz" and "q2sigma" are the height and the width (in Rydberg) 652 replaced by G^2 + qcutz * (1 + erf ( (G^2 - ecfixed)/q2sigma) ) 2147 The reference cell parameters should be used in conjunction with q2sigma, 2148 qcutz, and ecfixed. See q2sigma for more information about mimicking constant
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