Merge branch 'fix_phase_vecpot_sign_mxll_coupling' into 'release-14.0'

Fix sign of dipolar vector potential for phase

See merge request !2362

src/hamiltonian/mxll_elec_coupling.F90

@@ -323,7 +323,8 @@ contains
 
     case (VELOCITY_GAUGE_DIPOLE)
       call hm_base%allocate_field(mesh, FIELD_UNIFORM_VECTOR_POTENTIAL, .false.)
-      hm_base%uniform_vector_potential(1:space%dim) = hm_base%uniform_vector_potential(1:space%dim) + &
+      ! The minus sign is here is for the wrong convention of Octopus for the phase
+      hm_base%uniform_vector_potential(1:space%dim) = hm_base%uniform_vector_potential(1:space%dim) - &
         this%vec_pot_dip(1:space%dim)
 
     case (FULL_MINIMAL_COUPLING)

testsuite/maxwell/12-tddft-currents-to-maxwell.test

@@ -45,26 +45,23 @@ Input      : 12-tddft-currents-to-maxwell.03-benzene-mxll-td-veloc-gauge.inp
 
 Precision: 3.74e-12
 match ;    Benzene Energy [step  0]    ; LINEFIELD(benzene/td.general/energy, -21, 3) ; -3.7445782357443846e+01
-match ;    Benzene Energy [step 20]    ; LINEFIELD(benzene/td.general/energy, -1, 3) ; -3.7445652180870233e+01
+match ;    Benzene Energy [step 20]    ; LINEFIELD(benzene/td.general/energy, -1, 3) ; -3.7445652162157934e+01
 
 Precision  : 2.54e-14
 match ; Benzene Multipoles [step  0] ; LINEFIELD(benzene/td.general/multipoles, -21, 4) ; 0.0
 Precision: 1.00e-12
-match ;   Benzene Multipoles [step 20]    ; LINEFIELD(benzene/td.general/multipoles, -1, 4) ; -2.0943517910777639e-02
+match ;   Benzene Multipoles [step 20]    ; LINEFIELD(benzene/td.general/multipoles, -1, 4) ; -2.0944971665797899e-02
 
 Precision  : 1.00e-12
-match ;  Dipolar field [step  20] ; LINEFIELD(benzene/td.general/maxwell_dipole_field, -1, 3) ; 1.0234700755659679e-07
-
-Precision: 1.00e-12
-match ;   Benzene Multipoles [step 20]    ; LINEFIELD(benzene/td.general/multipoles, -1, 4) ; -2.0943517910777639e-02
+match ;  Dipolar field [step  20] ; LINEFIELD(benzene/td.general/maxwell_dipole_field, -1, 3) ; 1.0227780923515074e-07
 
 Precision: 1.00e-12
 match ;    Tot. Maxwell energy [step 0]    ; LINEFIELD(maxwell/td.general/maxwell_energy, 6, 3) ; 0.0
-match ;     Tot. Maxwell energy [step 300]    ; LINEFIELD(maxwell/td.general/maxwell_energy, 306, 3) ; 1.4013984089964862e-06
+match ;     Tot. Maxwell energy [step 300]    ; LINEFIELD(maxwell/td.general/maxwell_energy, 306, 3) ; 1.4015505222652544e-06
 
 Precision: 8.48e-12
-match ;      Ex  (x=  0.76,y=  0,z=0) [step 400]     ; LINEFIELD(maxwell/output_iter/td.0000400/e_field-x\.y=0\,z=0, 19, 2) ; 9.34466381788525e-005
-match ;      By  (x=  0,y=  0,z=3.02) [step 400]     ; LINEFIELD(maxwell/output_iter/td.0000400/b_field-y\.x=0\,y=0, 20, 2) ; -2.95558979819543e-007
+match ;      Ex  (x=  0.76,y=  0,z=0) [step 400]     ; LINEFIELD(maxwell/output_iter/td.0000400/e_field-x\.y=0\,z=0, 19, 2) ; 9.34449369621470E-005
+match ;      By  (x=  0,y=  0,z=3.02) [step 400]     ; LINEFIELD(maxwell/output_iter/td.0000400/b_field-y\.x=0\,y=0, 20, 2) ; -2.95813446243162E-007
 
 # tddft-maxwell dynamics, full minimal coupling
 Input      : 12-tddft-currents-to-maxwell.04-benzene-mxll-td-full-min-coup.inp
@@ -100,7 +97,7 @@ match ;  Benzene Energy [step 20]  ; LINEFIELD(benzene/td.general/energy, -1, 3)
 Precision  : 1e-10
 match ; Benzene Multipoles [step  0] ; LINEFIELD(benzene/td.general/multipoles, -21, 4) ; 0.0
 Precision: 1e-07
-match ; Benzene Multipoles [step 20]  ; LINEFIELD(benzene/td.general/multipoles, -1, 4) ; 9.5204920168333513e-04
+match ; Benzene Multipoles [step 20]  ; LINEFIELD(benzene/td.general/multipoles, -1, 4) ; -9.5204920166063031e-04
 
 # maxwell-tddft dynamics with dipole and quadrupole interaction
 Input      : 12-tddft-currents-to-maxwell.06-benzene-dipole-and-quadrupole.inp