| /dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
| H A D | force_ew.f90 | 11 g, gg, ngm, gstart, gamma_only, gcutm, strf, forceion ) argument
56 REAL(DP), INTENT(OUT) :: forceion(3,nat) local
92 forceion(:,:) = 0.0_DP
144 forceion(1,na) = forceion(1,na) + g(1,ig) * sumnb
145 forceion(2,na) = forceion(2,na) + g(2,ig) * sumnb
146 forceion(3,na) = forceion(3,na) + g(3,ig) * sumnb
149 forceion(ipol,na) = - zv (ityp(na) ) * fact * e2 * tpi**2 / &
150 omega / alat * forceion(ipol,na)
180 forceion(ipol,na) = forceion(ipol,na) - fact * r(ipol,n)
189 CALL mp_sum( forceion, intra_bgrp_comm )
|
| H A D | forces.f90 | 64 forceion(:,:), & local
93 forceh(3,nat), forceion(3,nat), forcescc(3,nat) )
121 CALL esm_force_ew( forceion )
124 gg, ngm, gstart, gamma_only, gcutm, strf, forceion )
205 forceion(ipol,na) + &
288 WRITE( stdout, 9035) na, ityp(na), ( forceion(ipol,na), ipol = 1, 3 )
397 DEALLOCATE( forcenl, forcelc, forcecc, forceh, forceion, forcescc )
|
| H A D | esm.f90 | 6000 forceion(:,:) = 0.d0
6102 forceion(:,:) = forceion(:,:) + force(:,:)
6353 forceion(:,:) = forceion(:,:) + force(:,:)
6387 forceion(:,:) = 0.d0
6416 forceion(1,na) = forceion(1,na) + g(1,ig) * sumnb
6417 forceion(2,na) = forceion(2,na) + g(2,ig) * sumnb
6418 forceion(3,na) = forceion(3,na) + g(3,ig) * sumnb
6460 forceion(:,:) = 0.d0
6569 forceion(:,:) = 0.d0
6659 forceion(3,it1) = forceion(3,it1) - zv(ityp(it1))*esm_efield
[all …]
|
| /dports/science/plumed/plumed2-2.7.2/patches/qespresso-6.2.diff/PW/src/ |
| H A D | forces.f90 | 66 forceion(:,:), & local
95 forceh( 3, nat ), forceion( 3, nat ), forcescc( 3, nat ) )
123 CALL esm_force_ew( forceion )
126 gg, ngm, gstart, gamma_only, gcutm, strf, forceion )
208 forceion(ipol,na) + &
293 WRITE( stdout, 9035) na, ityp(na), ( forceion(ipol,na), ipol = 1, 3 )
402 DEALLOCATE( forcenl, forcelc, forcecc, forceh, forceion, forcescc )
|
| H A D | forces.f90.preplumed | 66 forceion(:,:), &
95 forceh( 3, nat ), forceion( 3, nat ), forcescc( 3, nat ) )
123 CALL esm_force_ew( forceion )
126 gg, ngm, gstart, gamma_only, gcutm, strf, forceion )
208 forceion(ipol,na) + &
291 WRITE( stdout, 9035) na, ityp(na), ( forceion(ipol,na), ipol = 1, 3 )
400 DEALLOCATE( forcenl, forcelc, forcecc, forceh, forceion, forcescc )
|
| /dports/science/plumed/plumed2-2.7.2/patches/qespresso-5.0.2.diff/PW/src/ |
| H A D | forces.f90 | 57 forceion(:,:), & local
79 forceh( 3, nat ), forceion( 3, nat ), forcescc( 3, nat ) )
108 gg, ngm, gstart, gamma_only, gcutm, strf, forceion )
199 forceion(ipol,na) + &
283 WRITE( stdout, 9035) na, ityp(na), ( forceion(ipol,na), ipol = 1, 3 )
347 DEALLOCATE( forcenl, forcelc, forcecc, forceh, forceion, forcescc )
|
| H A D | forces.f90.preplumed | 57 forceion(:,:), &
79 forceh( 3, nat ), forceion( 3, nat ), forcescc( 3, nat ) )
108 gg, ngm, gstart, gamma_only, gcutm, strf, forceion )
199 forceion(ipol,na) + &
281 WRITE( stdout, 9035) na, ityp(na), ( forceion(ipol,na), ipol = 1, 3 )
345 DEALLOCATE( forcenl, forcelc, forcecc, forceh, forceion, forcescc )
|