Home
last modified time | relevance | path

Searched refs:q2sigma (Results 1 – 25 of 32) sorted by relevance

12

/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/
H A Dgvecw.f9018 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 ) )
H A Dqexsd_input.f90477 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)
H A Dinput_parameters.f90382 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
H A Dread_namelists.f90192 q2sigma = 0.01_DP
817 CALL mp_bcast( q2sigma, ionode_id, intra_image_comm )
1440 IF( q2sigma < 0.0_DP ) &
H A Dqes_init_module.f902139 SUBROUTINE qes_init_ekin_functional(obj, tagname, ecfixed, qcutz, q2sigma) argument
2147 REAL(DP),INTENT(IN) :: q2sigma local
2155 obj%q2sigma = q2sigma
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A Dg2_kin.f9019 USE gvecw, ONLY : ecfixed, qcutz, q2sigma
42 ( 1.D0 + qe_erf( ( g2kin(ig) - ecfixed ) / q2sigma ) )
H A Dstres_knl.f9018 USE gvecw, ONLY: qcutz, ecfixed, q2sigma
62 arg = ( (gk2-ecfixed)/q2sigma )**2
63 kfac(i) = 1.d0 + qcutz / q2sigma * twobysqrtpi * EXP(-arg)
H A Dsummary.f9046 USE gvecw, ONLY : qcutz, ecfixed, q2sigma, ecutwfc
146 WRITE( stdout, 110 ) ecfixed, qcutz, q2sigma
H A Dpw_init_qexsd_input.f9052 … ecfixed, qcutz, q2sigma, &
500 CALL qexsd_init_ekin_functional ( obj%ekin_functional, ecfixed, qcutz, q2sigma)
H A Dinput.f90183 q2sigma_ => q2sigma
245 ecfixed, qcutz, q2sigma, lda_plus_U, &
1295 q2sigma_ = q2sigma
/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/examples/example01/
H A Drun_example98 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,
/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/examples/Restart_example/
H A Drun_example100 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,
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/cp_sio2/
H A Dsio2-us-lda-2.in15 qcutz=150., q2sigma=2.0, ecfixed=16.0,
H A Dsio2-us-lda-1.in15 qcutz=150., q2sigma=2.0, ecfixed=16.0,
H A Dsio2-us-lda-3.in15 qcutz=150., q2sigma=2.0, ecfixed=16.0,
H A Dsio2-us-lda-4.in15 qcutz=150., q2sigma=2.0, ecfixed=16.0,
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/cp_si/
H A Dsi-vbc-lda-3.in32 q2sigma = 4.0,
H A Dsi-vbc-lda-1.in32 q2sigma = 4.0,
H A Dsi-vbc-lda-2.in32 q2sigma = 4.0,
/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/examples/example03/
H A Drun_example116 ! q2sigma = 8.0,
/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/
H A Dstress.f90160 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 )
H A Dcplib.f9015 USE gvecw, ONLY: ecfixed, qcutz, q2sigma
59 q2sigma = q2sigma_
160 USE gvecw, ONLY: ecfixed, qcutz, q2sigma
173 WRITE( stdout, 150 ) qcutz, q2sigma, ecfixed
H A Dinput.f90726 ecutrho, ecfixed, qcutz, q2sigma, tk_inp, wmass, &
831 CALL ecutoffs_setup( ecutwfc, ecutrho, ecfixed, qcutz, q2sigma, refg )
/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/examples/example04/
H A Drun_example121 q2sigma = 8.0,
293 q2sigma = 8.0,
558 q2sigma = 8.0,
1015 q2sigma = 8.0,
1856 q2sigma = 8.0,
3081 q2sigma = 8.0,
/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/Doc/
H A DINPUT_CP.def641 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

12