Searched refs:rhoneg (Results 1 – 3 of 3) sorted by relevance
| /dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
| H A D | set_rhoc.f90 | 35 REAL(DP) :: rhoneg local
72 rhoneg = 0.d0
74 rhoneg = rhoneg + min (0.d0, rho_core (ir) )
90 rhoneg = rhoneg / (dfftp%nr1 * dfftp%nr2 * dfftp%nr3)
91 CALL mp_sum( rhoneg, intra_bgrp_comm )
93 IF (rhoneg < -1.0d-6) &
94 WRITE(stdout,'(/5x,"Check: negative core charge=",2f12.6)') rhoneg
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| H A D | atomic_rho.f90 | 47 REAL(DP) :: rhoneg, rhoima, rhoscale, gx local
168 REAL(DP) :: rhoneg local
188 rhoneg = 0.0_dp
190 rhoneg = rhoneg + MIN (0.0_dp, DBLE (rhoa (ir,is)) )
192 rhoneg = omega * rhoneg / (dfftp%nr1 * dfftp%nr2 * dfftp%nr3)
194 CALL mp_sum( rhoneg, intra_bgrp_comm )
198 IF ( (rhoneg < -1.0d-4) ) THEN
201 &"(component",i1,"):",f12.6)') is, rhoneg
204 & f12.6)') rhoneg
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| H A D | v_of_rho.f90 | 201 rhoneg(:) = zero
245 IF (rho%of_r(k,1) < zero) rhoneg(1) = rhoneg(1)-rho%of_r(k,1)
312 rhoneg(:) = rhoneg(:) * omega / ( dfftp%nr1*dfftp%nr2*dfftp%nr3 )
314 IF ((rhoneg(1) > eps8) .OR. (rhoneg(2) > eps8)) THEN
404 rhoneg = 0.D0
437 IF (rhoup2 < 0.d0) rhoneg(1) = rhoneg(1) - rhoup2
438 IF (rhodw2 < 0.d0) rhoneg(2) = rhoneg(2) - rhodw2
442 rhoneg = 0.5d0 * rhoneg
465 IF ( amag / arho > 1.D0 ) rhoneg(2) = rhoneg(2) + 1.D0/omega
477 rhoneg(:) = rhoneg(:) * omega / ( dfftp%nr1*dfftp%nr2*dfftp%nr3 )
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