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Fix conventions
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oschuett committed Apr 28, 2022
1 parent 57db85b commit 2fc723e
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Showing 3 changed files with 4 additions and 4 deletions.
4 changes: 2 additions & 2 deletions src/motion/space_groups.F
Original file line number Diff line number Diff line change
Expand Up @@ -662,7 +662,7 @@ SUBROUTINE spgr_apply_rotations_coord(spgr, coord)
ro(3) = ro(3) - REAL(NINT(ro(3) - rf(3)), dp)
rn(1:3) = rn(1:3) + ro(1:3)
END DO
rn = rn/REAL(nops)
rn = rn/REAL(nops, dp)
CALL scaled_to_real(coord(ja + 1:ja + 3), rn(1:3), spgr%cell_ref)
END DO
!$OMP END PARALLEL DO
Expand Down Expand Up @@ -719,7 +719,7 @@ SUBROUTINE spgr_apply_rotations_force(spgr, force)
ro(3) = REAL(rot(1, 3), dp)*ri(1) + REAL(rot(2, 3), dp)*ri(2) + REAL(rot(3, 3), dp)*ri(3)
rn(1:3) = rn(1:3) + ro(1:3)
END DO
rn = rn/REAL(nops)
rn = rn/REAL(nops, dp)
CALL scaled_to_real(force(ja + 1:ja + 3), rn(1:3), spgr%cell_ref)
END DO
!$OMP END PARALLEL DO
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2 changes: 1 addition & 1 deletion src/nnp_force.F
Original file line number Diff line number Diff line change
Expand Up @@ -470,7 +470,7 @@ SUBROUTINE nnp_print_force_sigma(nnp, unit_nr)
DO j = 1, nnp%n_committee
var = var + (nnp%committee_forces(:, i, j) - nnp%nnp_forces(:, i))**2
END DO
var = var/REAL(nnp%n_committee)
var = var/REAL(nnp%n_committee, dp)
var = SQRT(var)
WRITE (unit_nr, "(A4,1X,3F20.10)") nnp%atoms(nnp%sort_inv(i)), var
END DO
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2 changes: 1 addition & 1 deletion src/optimize_embedding_potential.F
Original file line number Diff line number Diff line change
Expand Up @@ -291,7 +291,7 @@ SUBROUTINE init_embed_pot(qs_env, embed_pot, add_const_pot, Fermi_Amaldi, const_

! Calculate the number of electrons
nelectrons = nelectron_spin(1) + nelectron_spin(2)
factor = (REAL(nelectrons) - 1.0_dp)/(REAL(nelectrons))
factor = (REAL(nelectrons, dp) - 1.0_dp)/(REAL(nelectrons, dp))

! Scale the Hartree potential to get Fermi-Amaldi
CALL pw_scale(embed_pot%pw, a=factor)
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