| /dports/science/plumed/plumed2-2.7.2/patches/qespresso-5.0.2.diff/PW/src/ |
| H A D | forces.f90 | 60 forcescc(:,:), & local
79 forceh( 3, nat ), forceion( 3, nat ), forcescc( 3, nat ) )
81 forcescc(:,:) = 0.D0
123 CALL force_corr( forcescc )
203 forcescc(ipol,na)
267 forcescc(:,:) = forcescc(:,:) * DBLE( if_pos )
299 WRITE( stdout, 9035) na, ityp(na), ( forcescc(ipol,na), ipol = 1, 3 )
325 sumscf = sumscf + forcescc(1,na)**2 + forcescc(2,na)**2+ forcescc(3,na)**2
347 DEALLOCATE( forcenl, forcelc, forcecc, forceh, forceion, forcescc )
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| H A D | forces.f90.preplumed | 60 forcescc(:,:), &
79 forceh( 3, nat ), forceion( 3, nat ), forcescc( 3, nat ) )
81 forcescc(:,:) = 0.D0
123 CALL force_corr( forcescc )
203 forcescc(ipol,na)
265 forcescc(:,:) = forcescc(:,:) * DBLE( if_pos )
297 WRITE( stdout, 9035) na, ityp(na), ( forcescc(ipol,na), ipol = 1, 3 )
323 sumscf = sumscf + forcescc(1,na)**2 + forcescc(2,na)**2+ forcescc(3,na)**2
345 DEALLOCATE( forcenl, forcelc, forcecc, forceh, forceion, forcescc )
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| /dports/science/plumed/plumed2-2.7.2/patches/qespresso-6.2.diff/PW/src/ |
| H A D | forces.f90 | 71 forcescc(:,:), & local
95 forceh( 3, nat ), forceion( 3, nat ), forcescc( 3, nat ) )
97 forcescc(:,:) = 0.D0
164 CALL force_corr( forcescc )
212 forcescc(ipol,na)
277 forcescc(:,:) = forcescc(:,:) * DBLE( if_pos )
309 WRITE( stdout, 9035) na, ityp(na), ( forcescc(ipol,na), ipol = 1, 3 )
356 sumscf = sumscf + forcescc(1,na)**2 + forcescc(2,na)**2+ forcescc(3,na)**2
402 DEALLOCATE( forcenl, forcelc, forcecc, forceh, forceion, forcescc )
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| H A D | forces.f90.preplumed | 71 forcescc(:,:), &
95 forceh( 3, nat ), forceion( 3, nat ), forcescc( 3, nat ) )
97 forcescc(:,:) = 0.D0
164 CALL force_corr( forcescc )
212 forcescc(ipol,na)
275 forcescc(:,:) = forcescc(:,:) * DBLE( if_pos )
307 WRITE( stdout, 9035) na, ityp(na), ( forcescc(ipol,na), ipol = 1, 3 )
354 sumscf = sumscf + forcescc(1,na)**2 + forcescc(2,na)**2+ forcescc(3,na)**2
400 DEALLOCATE( forcenl, forcelc, forcecc, forceh, forceion, forcescc )
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
| H A D | forces.f90 | 69 forcescc(:,:), & local
93 forceh(3,nat), forceion(3,nat), forcescc(3,nat) )
95 forcescc(:,:) = 0.D0
161 CALL force_corr( forcescc )
209 forcescc(ipol,na)
272 forcescc(:,:) = forcescc(:,:) * DBLE( if_pos )
304 WRITE( stdout, 9035) na, ityp(na), ( forcescc(ipol,na), ipol = 1, 3 )
351 sumscf = sumscf + forcescc(1,na)**2 + forcescc(2,na)**2+ forcescc(3,na)**2
397 DEALLOCATE( forcenl, forcelc, forcecc, forceh, forceion, forcescc )
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| H A D | force_corr.f90 | 38 real(DP) :: forcescc (3, nat) local
93 forcescc (1:3, na) = 0.0_DP
97 forcescc (1:3, na) = forcescc (1:3, na) + fact * &
108 call mp_sum( forcescc, intra_bgrp_comm )
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