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Searched refs:fpolvec (Results 1 – 4 of 4) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Defield_tb_methods.F290 REAL(KIND=dp), DIMENSION(3) :: fieldpol, fij, forcea, fpolvec, kvec, & local
332 … fpolvec(idir) = fieldpol(1)*hmat(1, idir) + fieldpol(2)*hmat(2, idir) + fieldpol(3)*hmat(3, idir)
350 energy%efield = -SUM(fpolvec(:)*qi(:))
403 fdir = fdir + fpolvec(idir)*AIMAG(LOG(zdeta))
406 fdir = fdir + fpolvec(idir)*AIMAG(LOG(zdeta))
458 fdir = fdir + fpolvec(idir)*AIMAG(LOG(zdeta))
461 fdir = fdir + fpolvec(idir)*AIMAG(LOG(zdeta))
H A Dqs_efield_berry.F204 focc, fpolvec(3), hmat(3, 3), occ, & local
261 … fpolvec(idir) = fieldpol(1)*hmat(1, idir) + fieldpol(2)*hmat(2, idir) + fieldpol(3)*hmat(3, idir)
365 IF (ABS(fpolvec(idir)) .GT. 1.0E-12_dp) THEN
398 focc = fpolvec(idir)
568 …force(ikind)%efield(1:3, atom_a) = force(ikind)%efield(1:3, atom_a) - fab*fpolvec(idir)*forcea(1:3)
569 …force(jkind)%efield(1:3, atom_b) = force(jkind)%efield(1:3, atom_b) - fab*fpolvec(idir)*forceb(1:3)
571 f0 = -fab*fpolvec(idir)
600 ener_field = ener_field + fpolvec(idir)*cqi(idir)
606 IF (ABS(efield%field_energy - ener_field) > pi*ABS(SUM(fpolvec))) THEN
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Defield_tb_methods.F290 REAL(KIND=dp), DIMENSION(3) :: fieldpol, fij, forcea, fpolvec, kvec, & local
332 … fpolvec(idir) = fieldpol(1)*hmat(1, idir) + fieldpol(2)*hmat(2, idir) + fieldpol(3)*hmat(3, idir)
350 energy%efield = -SUM(fpolvec(:)*qi(:))
402 fdir = fdir + fpolvec(idir)*AIMAG(LOG(zdeta))
405 fdir = fdir + fpolvec(idir)*AIMAG(LOG(zdeta))
457 fdir = fdir + fpolvec(idir)*AIMAG(LOG(zdeta))
460 fdir = fdir + fpolvec(idir)*AIMAG(LOG(zdeta))
H A Dqs_efield_berry.F204 focc, fpolvec(3), hmat(3, 3), occ, & local
261 … fpolvec(idir) = fieldpol(1)*hmat(1, idir) + fieldpol(2)*hmat(2, idir) + fieldpol(3)*hmat(3, idir)
365 IF (ABS(fpolvec(idir)) .GT. 1.0E-12_dp) THEN
398 focc = fpolvec(idir)
568 …force(ikind)%efield(1:3, atom_a) = force(ikind)%efield(1:3, atom_a) - fab*fpolvec(idir)*forcea(1:3)
569 …force(jkind)%efield(1:3, atom_b) = force(jkind)%efield(1:3, atom_b) - fab*fpolvec(idir)*forceb(1:3)
571 f0 = -fab*fpolvec(idir)
600 ener_field = ener_field + fpolvec(idir)*cqi(idir)
606 IF (ABS(efield%field_energy - ener_field) > pi*ABS(SUM(fpolvec))) THEN