Remove KERNEL FLEX option (#1939)

* Change units in output for Mode_selective IR intensities

* Update TEST_Files for regtests

* Remove KERNEL FLEX option, is included in FULL kernel option

src/cp_control_types.F

@@ -469,7 +469,7 @@ MODULE cp_control_types
       LOGICAL                              :: rks_triplets
       !> local resolution of identity for Coulomb contribution
       LOGICAL                              :: do_lrigpw
-      !> logical to distinguish response and GS density during update, necessary for flex kernel
+      !> logical to distinguish response and GS density during update
       ! in contrast to logical enabled, this is only set to true when GS finished and TDDFPT2 starts
       LOGICAL                              :: do_response_now
       ! automatic generation of auxiliary basis for LRI-TDDFT

src/cp_control_utils.F

@@ -1287,7 +1287,7 @@ SUBROUTINE read_tddfpt2_control(t_control, t_section, qs_control)
       CALL section_vals_val_get(t_section, "ADMM_KERNEL_CORRECTION_SYMMETRIC", l_val=t_control%admm_symm)
 
       t_control%do_response_now = .FALSE. ! logical to control that update of response density is distinguished
-      ! from update of GS density, necessary for flex kernel
+      ! from update of GS density
 
       ! read automatically generated auxiliary basis for LRI
       CALL section_vals_val_get(t_section, "AUTO_BASIS", n_rep_val=nrep)

src/input_constants.F

@@ -558,8 +558,7 @@ MODULE input_constants
                                                tddfpt_davidson = 1
    INTEGER, PARAMETER, PUBLIC               :: tddfpt_kernel_none = 2, &
                                                tddfpt_kernel_full = 1, &
-                                               tddfpt_kernel_stda = 0, &
-                                               tddfpt_kernel_flex = 3
+                                               tddfpt_kernel_stda = 0
    INTEGER, PARAMETER, PUBLIC               :: oe_none = 0, &
                                                oe_lb = 1, &
                                                oe_gllb = 2, &

src/input_cp2k_properties_dft.F

@@ -37,8 +37,8 @@ MODULE input_cp2k_properties_dft
         ot_precond_full_all, ot_precond_full_kinetic, ot_precond_full_single, &
         ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, scan_x, scan_xy, &
         scan_xyz, scan_xz, scan_y, scan_yz, scan_z, tddfpt_dipole_berry, tddfpt_dipole_length, &
-        tddfpt_dipole_velocity, tddfpt_kernel_flex, tddfpt_kernel_full, tddfpt_kernel_none, &
-        tddfpt_kernel_stda, use_mom_ref_coac, use_mom_ref_com, use_mom_ref_user, use_mom_ref_zero
+        tddfpt_dipole_velocity, tddfpt_kernel_full, tddfpt_kernel_none, tddfpt_kernel_stda, &
+        use_mom_ref_coac, use_mom_ref_com, use_mom_ref_user, use_mom_ref_zero
    USE input_cp2k_atprop,               ONLY: create_atprop_section
    USE input_cp2k_dft,                  ONLY: create_ddapc_restraint_section,&
                                               create_interp_section,&
@@ -1306,9 +1306,8 @@ SUBROUTINE create_tddfpt2_section(section)
       CALL keyword_create(keyword, __LOCATION__, name="KERNEL", &
                           description="Options to compute the kernel", &
                           usage="KERNEL FULL", &
-                          enum_c_vals=s2a("FULL", "sTDA", "NONE", "FLEX"), &
-                          enum_i_vals=(/tddfpt_kernel_full, tddfpt_kernel_stda, tddfpt_kernel_none, &
-                                        tddfpt_kernel_flex/), &
+                          enum_c_vals=s2a("FULL", "sTDA", "NONE"), &
+                          enum_i_vals=(/tddfpt_kernel_full, tddfpt_kernel_stda, tddfpt_kernel_none/), &
                           default_i_val=tddfpt_kernel_full)
       CALL section_add_keyword(section, keyword)
       CALL keyword_release(keyword)

src/qs_kernel_types.F

@@ -59,7 +59,7 @@ MODULE qs_kernel_types
       !> flags for finite differences/analytic XC kernels
       LOGICAL                                            :: deriv2_analytic
       LOGICAL                                            :: deriv3_analytic
-      ! Local resolution of the identity for Coulomb (at the moment only for flex kernel)
+      ! Local resolution of the identity for Coulomb
       TYPE(lri_environment_type), POINTER                :: lri_env => Null()
       TYPE(lri_density_type), POINTER                    :: lri_density => Null()
    END TYPE full_kernel_env_type
@@ -71,7 +71,6 @@ MODULE qs_kernel_types
    TYPE kernel_env_type
       TYPE(full_kernel_env_type), POINTER                :: full_kernel => Null()
       TYPE(full_kernel_env_type), POINTER                :: admm_kernel => Null()
-      TYPE(full_kernel_env_type), POINTER                :: flex_kernel => Null()
       TYPE(stda_env_type), POINTER                       :: stda_kernel => Null()
    END TYPE kernel_env_type
 

src/qs_tddfpt2_eigensolver.F

@@ -29,8 +29,7 @@ MODULE qs_tddfpt2_eigensolver
    USE dbcsr_api,                       ONLY: dbcsr_get_info,&
                                               dbcsr_p_type,&
                                               dbcsr_type
-   USE input_constants,                 ONLY: tddfpt_kernel_flex,&
-                                              tddfpt_kernel_full,&
+   USE input_constants,                 ONLY: tddfpt_kernel_full,&
                                               tddfpt_kernel_none,&
                                               tddfpt_kernel_stda
    USE input_section_types,             ONLY: section_vals_type
@@ -321,16 +320,10 @@ SUBROUTINE tddfpt_compute_Aop_evects(Aop_evects, evects, S_evects, gs_mos, tddfp
       LOGICAL                                            :: do_admm, do_hfx, do_lri_response, &
                                                             is_rks_triplets
       TYPE(cp_para_env_type), POINTER                    :: para_env
-      TYPE(full_kernel_env_type), POINTER                :: full_kernel_env, kernel_env_admm_aux
+      TYPE(full_kernel_env_type), POINTER                :: kernel_env_admm_aux
 
       CALL timeset(routineN, handle)
 
-      IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
-         full_kernel_env => kernel_env%full_kernel
-      ELSE IF (tddfpt_control%kernel == tddfpt_kernel_flex) THEN
-         full_kernel_env => kernel_env%flex_kernel
-      END IF
-
       nspins = SIZE(evects, 1)
       nvects = SIZE(evects, 2)
       do_hfx = tddfpt_control%do_hfx
@@ -370,7 +363,7 @@ SUBROUTINE tddfpt_compute_Aop_evects(Aop_evects, evects, S_evects, gs_mos, tddfp
          IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
             ! full TDDFPT kernel
             CALL fhxc_kernel(Aop_evects, evects, is_rks_triplets, do_hfx, do_admm, qs_env, &
-                             full_kernel_env, kernel_env_admm_aux, sub_env, work_matrices, &
+                             kernel_env%full_kernel, kernel_env_admm_aux, sub_env, work_matrices, &
                              tddfpt_control%admm_symm, do_lri_response)
          ELSE IF (tddfpt_control%kernel == tddfpt_kernel_stda) THEN
             ! sTDA kernel
@@ -383,11 +376,6 @@ SUBROUTINE tddfpt_compute_Aop_evects(Aop_evects, evects, S_evects, gs_mos, tddfp
                   CALL cp_fm_set_all(Aop_evects(ispin, ivect)%matrix, 0.0_dp)
                END DO
             END DO
-         ELSE IF (tddfpt_control%kernel == tddfpt_kernel_flex) THEN
-            ! flex kernel
-            CALL fhxc_kernel(Aop_evects, evects, is_rks_triplets, do_hfx, do_admm, qs_env, &
-                             full_kernel_env, kernel_env_admm_aux, sub_env, work_matrices, &
-                             tddfpt_control%admm_symm, do_lri_response)
          ELSE
             CPABORT("Kernel type not implemented")
          END IF

src/qs_tddfpt2_fhxc.F

@@ -310,7 +310,7 @@ SUBROUTINE fhxc_kernel(Aop_evects, evects, is_rks_triplets, &
                                        hmat=work_matrices%A_ia_munu_sub(ispin), &
                                        qs_env=qs_env, calculate_forces=.FALSE., gapw=.FALSE., &
                                        pw_env_external=sub_env%pw_env, task_list_external=sub_env%task_list_orb)
-            ELSE ! for flex kernel using lri
+            ELSE ! for full kernel using lri
                CALL pw_scale(work_matrices%A_ia_rspace_sub(ispin)%pw, &
                              work_matrices%A_ia_rspace_sub(ispin)%pw%pw_grid%dvol)
                lri_v_int => kernel_env%lri_density%lri_coefs(ispin)%lri_kinds
@@ -333,7 +333,7 @@ SUBROUTINE fhxc_kernel(Aop_evects, evects, is_rks_triplets, &
                !          IF (lri_env%ppl_ri) THEN
                !             CALL v_int_ppl_update(qs_env, lri_v_int, calculate_forces)
                !          END IF
-            END IF ! for flex kernel using lri
+            END IF ! for full kernel using lri
          END DO
 
          ! calculate Coulomb contribution to response vector for lrigpw !

src/qs_tddfpt2_lri_utils.F

@@ -114,27 +114,27 @@ SUBROUTINE tddfpt2_lri_init(qs_env, kernel_env, lri_section, tddfpt_print_sectio
       CALL get_qs_env(qs_env, dft_control=dft_control)
       tddfpt2_control => dft_control%tddfpt2_control
 
-      NULLIFY (kernel_env%flex_kernel%lri_env)
-! initialize lri_env
-      CALL lri_env_init(kernel_env%flex_kernel%lri_env, lri_section)
+      NULLIFY (kernel_env%full_kernel%lri_env)
+      ! initialize lri_env
+      CALL lri_env_init(kernel_env%full_kernel%lri_env, lri_section)
       NULLIFY (lri_env)
-      lri_env => kernel_env%flex_kernel%lri_env
+      lri_env => kernel_env%full_kernel%lri_env
       redefine_interaction_radii = .FALSE.
 
-      !     exact_1c_terms not implemented
+      ! exact_1c_terms not implemented
       IF (lri_env%exact_1c_terms) THEN
          CPABORT("TDDFT with LRI and exact one-center terms not implemented")
       END IF
 
-!       ! check if LRI_AUX basis is available
+      ! check if LRI_AUX basis is available
       CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set)
       nkind = SIZE(qs_kind_set)
       DO ikind = 1, nkind
          NULLIFY (p_lri_aux_basis)
          qs_kind => qs_kind_set(ikind)
          CALL get_qs_kind(qs_kind, basis_set=p_lri_aux_basis, basis_type="P_LRI_AUX")
          IF (.NOT. (ASSOCIATED(p_lri_aux_basis))) THEN
-!            ! Generate a default basis
+            ! Generate a default basis
             redefine_interaction_radii = .TRUE.
             CALL cp_warn(__LOCATION__, "Automatic Generation of P_LRI_AUX basis. "// &
                          "This is experimental code.")
@@ -219,8 +219,8 @@ SUBROUTINE tddfpt2_lri_init(qs_env, kernel_env, lri_section, tddfpt_print_sectio
       CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
       CALL build_neighbor_lists(soo_list, particle_set, atom2d, cell, pair_radius, &
                                 mic=mic, molecular=molecule_only, subcells=subcells, nlname="soo_list")
-!
-     !!! make this a TDDFT neighborlist
+
+      ! make this a TDDFT neighborlist
       neighbor_list_section => section_vals_get_subs_vals(qs_env%input, "DFT%PRINT%NEIGHBOR_LISTS")
       CALL write_neighbor_lists(soo_list, particle_set, cell, para_env, neighbor_list_section, &
                                 "/SOO_LIST", "soo_list", "ORBITAL ORBITAL (RI)")
@@ -229,12 +229,12 @@ SUBROUTINE tddfpt2_lri_init(qs_env, kernel_env, lri_section, tddfpt_print_sectio
       CALL atom2d_cleanup(atom2d)
       DEALLOCATE (orb_present, orb_radius, pair_radius)
 
-! calculate LRI integrals
+      ! calculate LRI integrals
       lri_env%ppl_ri = .FALSE. ! make sure that option is not available for ES
       CALL build_lri_matrices(lri_env, qs_env)
-      kernel_env%flex_kernel%lri_env => lri_env
+      kernel_env%full_kernel%lri_env => lri_env
 
-!   CALL get_condition_number_of_overlap(lri_env)
+!     CALL get_condition_number_of_overlap(lri_env)
 
       CALL timestop(handle)
 
@@ -248,7 +248,6 @@ END SUBROUTINE tddfpt2_lri_init
 !> \param A_ia_munu_sub ...
 ! **************************************************************************************************
    SUBROUTINE tddfpt2_lri_Amat(qs_env, sub_env, lri_env, lri_v_int, A_ia_munu_sub)
-!
       TYPE(qs_environment_type), INTENT(IN), POINTER     :: qs_env
       TYPE(tddfpt_subgroup_env_type), INTENT(IN)         :: sub_env
       TYPE(lri_environment_type), INTENT(IN), POINTER    :: lri_env
@@ -262,14 +261,10 @@ SUBROUTINE tddfpt2_lri_Amat(qs_env, sub_env, lri_env, lri_v_int, A_ia_munu_sub)
       TYPE(atomic_kind_type), DIMENSION(:), POINTER      :: atomic_kind_set
       TYPE(dbcsr_p_type), DIMENSION(:), POINTER          :: dummymat, matrix_s
 
-!
-
       CALL timeset(routineN, handle)
-!
       NULLIFY (atomic_kind_set)
       NULLIFY (matrix_s)
       CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, matrix_s=matrix_s)
-!
       nspins = SIZE(A_ia_munu_sub)
       DO ispin = 1, nspins!
          !no kpoints for excited states => using dummy matrix with no cell index
@@ -287,7 +282,6 @@ SUBROUTINE tddfpt2_lri_Amat(qs_env, sub_env, lri_env, lri_v_int, A_ia_munu_sub)
          CALL dbcsr_deallocate_matrix(dummymat(1)%matrix)
          DEALLOCATE (dummymat)
       END DO
-
       CALL timestop(handle)
 
    END SUBROUTINE tddfpt2_lri_Amat

src/qs_tddfpt2_methods.F

@@ -40,7 +40,6 @@ MODULE qs_tddfpt2_methods
    USE exstates_types,                  ONLY: excited_energy_type
    USE header,                          ONLY: tddfpt_header
    USE input_constants,                 ONLY: tddfpt_dipole_velocity,&
-                                              tddfpt_kernel_flex,&
                                               tddfpt_kernel_full,&
                                               tddfpt_kernel_none,&
                                               tddfpt_kernel_stda
@@ -204,8 +203,8 @@ SUBROUTINE tddfpt(qs_env, calc_forces)
       ! obtain corrected KS-matrix
       CALL tddfpt_oecorr(qs_env, gs_mos, matrix_ks_oep)
 
-      IF ((tddfpt_control%do_lrigpw) .AND. (tddfpt_control%kernel /= tddfpt_kernel_flex)) THEN
-         CALL cp_abort(__LOCATION__, "LRI only implemented for flex kernel")
+      IF ((tddfpt_control%do_lrigpw) .AND. (tddfpt_control%kernel /= tddfpt_kernel_full)) THEN
+         CALL cp_abort(__LOCATION__, "LRI only implemented for full kernel")
       END IF
 
       NULLIFY (admm_env)
@@ -238,7 +237,7 @@ SUBROUTINE tddfpt(qs_env, calc_forces)
       CALL tddfpt_sub_env_init(sub_env, qs_env, mos_occ=evects(:, 1), kernel=tddfpt_control%kernel)
       DEALLOCATE (evects)
 
-      IF ((tddfpt_control%kernel == tddfpt_kernel_full) .OR. (tddfpt_control%kernel == tddfpt_kernel_flex)) THEN
+      IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
          ! create environment for Full Kernel
          IF (dft_control%qs_control%xtb) THEN
             CPABORT("TDDFPT: xTB only works with sTDA Kernel")
@@ -312,20 +311,6 @@ SUBROUTINE tddfpt(qs_env, calc_forces)
          NULLIFY (kernel_env%full_kernel)
          NULLIFY (kernel_env%admm_kernel)
          NULLIFY (kernel_env%stda_kernel)
-      ELSE IF (tddfpt_control%kernel == tddfpt_kernel_flex) THEN
-         nactive = 0
-         CALL cp_fm_get_info(gs_mos(1)%mos_occ, nrow_global=nao)
-         DO ispin = 1, SIZE(gs_mos)
-            CALL cp_fm_get_info(gs_mos(ispin)%mos_occ, ncol_global=nactive(ispin))
-         END DO
-         CALL create_kernel_env(kernel_env=full_kernel_env, &
-                                rho_struct_sub=work_matrices%rho_orb_struct_sub, &
-                                xc_section=xc_section, &
-                                is_rks_triplets=tddfpt_control%rks_triplets, sub_env=sub_env)
-         kernel_env%flex_kernel => full_kernel_env
-         NULLIFY (kernel_env%full_kernel)
-         NULLIFY (kernel_env%admm_kernel)
-         NULLIFY (kernel_env%stda_kernel)
       ELSE
          CPABORT('Unknown kernel type')
       END IF
@@ -458,7 +443,7 @@ SUBROUTINE tddfpt(qs_env, calc_forces)
                                      tddfpt_print_section)
 
       IF (tddfpt_control%do_lrigpw) THEN
-         CALL lri_print_stat(qs_env, ltddfpt=.TRUE., tddfpt_lri_env=kernel_env%flex_kernel%lri_env)
+         CALL lri_print_stat(qs_env, ltddfpt=.TRUE., tddfpt_lri_env=kernel_env%full_kernel%lri_env)
       END IF
 
       ! excited state potential energy surface
@@ -576,17 +561,15 @@ SUBROUTINE tddfpt(qs_env, calc_forces)
 
       IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
          IF (do_admm) CALL release_kernel_env(kernel_env%admm_kernel)
+         IF (tddfpt_control%do_lrigpw) THEN
+            CALL lri_env_release(kernel_env%full_kernel%lri_env)
+            CALL lri_density_release(kernel_env%full_kernel%lri_density)
+         END IF
          CALL release_kernel_env(kernel_env%full_kernel)
       ELSE IF (tddfpt_control%kernel == tddfpt_kernel_stda) THEN
          CALL deallocate_stda_env(stda_kernel)
       ELSE IF (tddfpt_control%kernel == tddfpt_kernel_none) THEN
          !
-      ELSE IF (tddfpt_control%kernel == tddfpt_kernel_flex) THEN
-         IF (tddfpt_control%do_lrigpw) THEN
-            CALL lri_env_release(kernel_env%flex_kernel%lri_env)
-            CALL lri_density_release(kernel_env%flex_kernel%lri_density)
-         END IF
-         CALL release_kernel_env(kernel_env%flex_kernel)
       ELSE
          CPABORT('Unknown kernel type')
       END IF
@@ -659,7 +642,7 @@ SUBROUTINE tddfpt_input(qs_env, do_hfx, do_admm, do_exck, do_hfxlr, &
       tddfpt_section => section_vals_get_subs_vals(input, "PROPERTIES%TDDFPT")
       tddfpt_print_section => section_vals_get_subs_vals(tddfpt_section, "PRINT")
 
-      IF ((tddfpt_control%kernel == tddfpt_kernel_full) .OR. (tddfpt_control%kernel == tddfpt_kernel_flex)) THEN
+      IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
          NULLIFY (xc_root)
          xc_root => section_vals_get_subs_vals(tddfpt_section, "XC")
          CALL section_vals_get(xc_root, explicit=explicit_root)

src/qs_tddfpt2_subgroups.F

@@ -44,8 +44,7 @@ MODULE qs_tddfpt2_subgroups
    USE distribution_2d_types,           ONLY: distribution_2d_release,&
                                               distribution_2d_type
    USE distribution_methods,            ONLY: distribute_molecules_2d
-   USE input_constants,                 ONLY: tddfpt_kernel_flex,&
-                                              tddfpt_kernel_full,&
+   USE input_constants,                 ONLY: tddfpt_kernel_full,&
                                               tddfpt_kernel_none,&
                                               tddfpt_kernel_stda
    USE input_section_types,             ONLY: section_vals_type,&
@@ -263,7 +262,7 @@ SUBROUTINE tddfpt_sub_env_init(sub_env, qs_env, mos_occ, kernel)
          END IF
       END IF
 
-      IF ((kernel == tddfpt_kernel_full) .OR. (kernel == tddfpt_kernel_flex)) THEN
+      IF (kernel == tddfpt_kernel_full) THEN
          ! ++ allocate a new plane wave environment
          sub_env%is_mgrid = sub_env%is_split .OR. tddfpt_control%mgrid_is_explicit
 

tests/QS/regtest-tddfpt-lri/h2o_lri01_only_es.inp

@@ -9,7 +9,7 @@
     NSTATES 5
     MAX_ITER 100
     CONVERGENCE [eV] 1.0e-7
-    KERNEL FLEX
+    KERNEL FULL
     DO_LRIGPW T
     &LRIGPW
      SHG_LRI_INTEGRALS F

tests/QS/regtest-tddfpt-lri/h2o_lri02_es_and_gs.inp

@@ -9,7 +9,7 @@
     NSTATES 5
     MAX_ITER 100
     CONVERGENCE [eV] 1.0e-4
-    KERNEL FLEX
+    KERNEL FULL
     DO_LRIGPW T
     &LRIGPW
      SHG_LRI_INTEGRALS F