Searched refs:pot_grad (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | optimize_embedding_potential.F | 1295 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: pot_grad local
1317 ALLOCATE (pot_grad(dimen_aux*2))
1319 ALLOCATE (pot_grad(dimen_aux))
1333 pot_grad = 0.0_dp
1338 pot_grad(start_pos:start_pos + nsgf - 1) = lri(ikind)%v_int(iatom, :)
1359 pot_grad(start_pos:start_pos + nsgf - 1) = lri(ikind)%v_int(iatom, :)
1366 pot_grad = pot_grad*rho_r%pw%pw_grid%dvol
1376 embed_pot_grad%local_data(LLL, 1) = pot_grad(l_global)
1379 DEALLOCATE (pot_grad)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | optimize_embedding_potential.F | 1295 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: pot_grad local
1317 ALLOCATE (pot_grad(dimen_aux*2))
1319 ALLOCATE (pot_grad(dimen_aux))
1333 pot_grad = 0.0_dp
1338 pot_grad(start_pos:start_pos + nsgf - 1) = lri(ikind)%v_int(iatom, :)
1359 pot_grad(start_pos:start_pos + nsgf - 1) = lri(ikind)%v_int(iatom, :)
1366 pot_grad = pot_grad*rho_r%pw%pw_grid%dvol
1376 embed_pot_grad%local_data(LLL, 1) = pot_grad(l_global)
1379 DEALLOCATE (pot_grad)
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