Fix typo

data/BASIS_MOLOPT

@@ -26,7 +26,7 @@
 # In addition to the basis sets discussed in the paper above, we have generated with the same procedure
 # variants of these basis sets using less and thus less diffuse primitives (based on the atomic code being with 1mHt of the basis set limit)
 # These are the  SZV-MOLOPT-SR-GTH and DZVP-MOLOPT-SR-GTH (Shorter Range) basis sets for most of the periodic table
-# These basis sets reduce the cost for medium size condensed phase systems, while most properties are only slighly affected.
+# These basis sets reduce the cost for medium size condensed phase systems, while most properties are only slightly affected.
 # Most affected is BSSE, which increases to 0.32, 0.16, 0.31, 0.24 from 0.23, 0.11, 0.41, 0.20 kcal/mol (DZVP-MOLOPT-SR-GTH vs. DZVP-MOLOPT-GTH),
 # while for a box with 64 molecules timings are 25 and 111 s respectively.
 #

src/admm_dm_methods.F

@@ -44,7 +44,7 @@ MODULE admm_dm_methods
 CONTAINS
 
 ! **************************************************************************************************
-!> \brief Entry methods: Calculates auxilary density matrix from primary one.
+!> \brief Entry methods: Calculates auxiliary density matrix from primary one.
 !> \param ks_env ...
 !> \author Ole Schuett
 ! **************************************************************************************************
@@ -81,7 +81,7 @@ SUBROUTINE admm_dm_calc_rho_aux(ks_env)
    END SUBROUTINE admm_dm_calc_rho_aux
 
 ! **************************************************************************************************
-!> \brief Entry methods: Merges auxilary Kohn-Sham matrix into primary one.
+!> \brief Entry methods: Merges auxiliary Kohn-Sham matrix into primary one.
 !> \param ks_env ...
 !> \author Ole Schuett
 ! **************************************************************************************************
@@ -125,7 +125,7 @@ SUBROUTINE admm_dm_merge_ks_matrix(ks_env)
    END SUBROUTINE admm_dm_merge_ks_matrix
 
 ! **************************************************************************************************
-!> \brief Calculates auxilary density matrix via basis projection.
+!> \brief Calculates auxiliary density matrix via basis projection.
 !> \param ks_env ...
 !> \author Ole Schuett
 ! **************************************************************************************************
@@ -188,7 +188,7 @@ SUBROUTINE map_dm_projection(ks_env)
    END SUBROUTINE map_dm_projection
 
 ! **************************************************************************************************
-!> \brief Calculates auxilary density matrix via blocking.
+!> \brief Calculates auxiliary density matrix via blocking.
 !> \param ks_env ...
 !> \author Ole Schuett
 ! **************************************************************************************************
@@ -235,7 +235,7 @@ SUBROUTINE map_dm_blocked(ks_env)
    END SUBROUTINE map_dm_blocked
 
 ! **************************************************************************************************
-!> \brief Call calculate_rho_elec() for auxilary density
+!> \brief Call calculate_rho_elec() for auxiliary density
 !> \param ks_env ...
 ! **************************************************************************************************
    SUBROUTINE update_rho_aux(ks_env)
@@ -281,7 +281,7 @@ SUBROUTINE update_rho_aux(ks_env)
    END SUBROUTINE update_rho_aux
 
 ! **************************************************************************************************
-!> \brief Merges auxilary Kohn-Sham matrix via basis projection.
+!> \brief Merges auxiliary Kohn-Sham matrix via basis projection.
 !> \param ks_env ...
 !> \param matrix_ks_merge Input: The KS matrix to be merged
 !> \author Ole Schuett
@@ -318,7 +318,7 @@ SUBROUTINE merge_dm_projection(ks_env, matrix_ks_merge)
    END SUBROUTINE merge_dm_projection
 
 ! **************************************************************************************************
-!> \brief Merges auxilary Kohn-Sham matrix via blocking.
+!> \brief Merges auxiliary Kohn-Sham matrix via blocking.
 !> \param ks_env ...
 !> \param matrix_ks_merge Input: The KS matrix to be merged
 !> \author Ole Schuett
@@ -355,7 +355,7 @@ SUBROUTINE merge_dm_blocked(ks_env, matrix_ks_merge)
    END SUBROUTINE merge_dm_blocked
 
 ! **************************************************************************************************
-!> \brief Apply McWeeny purification to auxilary density matrix
+!> \brief Apply McWeeny purification to auxiliary density matrix
 !> \param ks_env ...
 !> \author Ole Schuett
 ! **************************************************************************************************
@@ -442,7 +442,7 @@ SUBROUTINE purify_mcweeny(ks_env)
    END SUBROUTINE purify_mcweeny
 
 ! **************************************************************************************************
-!> \brief Prepare auxilary KS-matrix for merge using reverse McWeeny
+!> \brief Prepare auxiliary KS-matrix for merge using reverse McWeeny
 !> \param ks_env ...
 !> \param matrix_ks_merge Output: The KS matrix for the merge
 !> \author Ole Schuett

src/admm_dm_types.F

@@ -4,7 +4,7 @@
 !--------------------------------------------------------------------------------------------------!
 
 ! **************************************************************************************************
-!> \brief Types and set/get functions for auxiliary denisty matrix methods
+!> \brief Types and set/get functions for auxiliary density matrix methods
 !> \par History
 !>      11.2014 created [Ole Schuett]
 !> \author Ole Schuett

src/admm_methods.F

@@ -422,7 +422,7 @@ SUBROUTINE update_admm_gapw(qs_env)
       CALL create_oce_set(admm_gapw_env%oce)
       CALL allocate_oce_set(admm_gapw_env%oce, nkind)
 
-      !always compute the derivitive, cheap anyways
+      !always compute the derivative, cheap anyways
       CALL build_oce_matrices(admm_gapw_env%oce%intac, calculate_forces=.TRUE., nder=1, &
                               qs_kind_set=admm_kind_set, particle_set=particle_set, &
                               sap_oce=sap_oce, eps_fit=dft_control%qs_control%gapw_control%eps_fit)
@@ -1779,7 +1779,7 @@ SUBROUTINE calc_spin_dep_aux_exch_ener(qs_env, admm_env, ener_k_ispin, ener_x_is
    END SUBROUTINE calc_spin_dep_aux_exch_ener
 
 ! **************************************************************************************************
-!> \brief Scale density matrix by gsi(ispin), is neede for force scaling in ADMMP
+!> \brief Scale density matrix by gsi(ispin), is needed for force scaling in ADMMP
 !> \param qs_env ...
 !> \param rho_ao_orb ...
 !> \param scale_back ...

src/admm_types.F

@@ -4,7 +4,7 @@
 !--------------------------------------------------------------------------------------------------!
 
 ! **************************************************************************************************
-!> \brief Types and set/get functions for auxiliary denisty matrix methods
+!> \brief Types and set/get functions for auxiliary density matrix methods
 !> \par History
 !>      05.2008 created [Manuel Guidon]
 !>      12.2019 Made GAPW compatiblae [Augustin Bussy]

src/almo_scf.F

@@ -1152,7 +1152,7 @@ SUBROUTINE almo_scf_print_job_info(almo_scf_env, unit_nr)
 
                WRITE (unit_nr, '(T2,A)') REPEAT("-", 79)
 
-               ! print fragment neigbors
+               ! print fragment neighbors
                WRITE (unit_nr, '(T2,A78)') &
                   "Neighbor lists (including self)"
                WRITE (unit_nr, '(T2,A)') REPEAT("-", 79)

src/almo_scf_optimizer.F

@@ -850,7 +850,7 @@ END SUBROUTINE almo_scf_xalmo_eigensolver
 !> \param quench_t ...
 !> \param matrix_t_in ...
 !> \param matrix_t_out ...
-!> \param assume_t0_q0x - since it is extrememly difficult to converge the iterative
+!> \param assume_t0_q0x - since it is extremely difficult to converge the iterative
 !>                        procedure using T as an optimized variable, assume
 !>                        T = T_0 + (1-R_0)*X and optimize X
 !>                        T_0 is assumed to be the zero-delocalization reference
@@ -955,7 +955,7 @@ SUBROUTINE almo_scf_xalmo_pcg(qs_env, almo_scf_env, optimizer, quench_t, &
       optimize_theta = almo_scf_env%logical05
       eps_skip_gradients = almo_scf_env%real01
 
-      ! penalty amplitude adjusts the strenght of volume conservation
+      ! penalty amplitude adjusts the strength of volume conservation
       energy_coeff = 1.0_dp !optimizer%opt_penalty%energy_coeff
       localiz_coeff = 0.0_dp !optimizer%opt_penalty%occ_loc_coeff
       penalty_amplitude = 0.0_dp !optimizer%opt_penalty%occ_vol_coeff
@@ -9148,7 +9148,7 @@ SUBROUTINE almo_scf_xalmo_trustr(qs_env, almo_scf_env, optimizer, quench_t, &
          WRITE (unit_nr, '(T2,A)') REPEAT("-", 79)
       ENDIF
 
-      ! penalty amplitude adjusts the strenght of volume conservation
+      ! penalty amplitude adjusts the strength of volume conservation
       penalty_occ_vol = .FALSE.
       !(almo_scf_env%penalty%occ_vol_method .NE. almo_occ_vol_penalty_none .AND. &
       !                   my_special_case .EQ. xalmo_case_fully_deloc)

src/almo_scf_qs.F

@@ -148,7 +148,7 @@ SUBROUTINE matrix_almo_create(matrix_new, matrix_qs, almo_scf_env, &
 
       ! RZK-warning The structure of the matrices can be optimized:
       ! 1. Diagonal matrices must be distributed evenly over the processes.
-      !    This can be achived by distributing cpus: 012012-rows and 001122-cols
+      !    This can be achieved by distributing cpus: 012012-rows and 001122-cols
       !    block_diagonal_flag is introduced but not used
       ! 2. Multiplication of diagonally dominant matrices will be faster
       !    if the diagonal blocks are local to the same processes.
@@ -1449,7 +1449,7 @@ SUBROUTINE almo_scf_construct_quencher(qs_env, almo_scf_env)
             ! check boundaries
             IF (domain_grid(grid1, 0) .GT. max_neig) THEN
                ! this neighbor will overstep the boundaries
-               ! stop the trial and increase the max number of neigbors
+               ! stop the trial and increase the max number of neighbors
                DEALLOCATE (domain_grid)
                max_neig = max_neig*2
                CYCLE max_neig_loop

src/aobasis/ai_contraction.F

@@ -47,7 +47,7 @@ MODULE ai_contraction
 CONTAINS
 
 ! **************************************************************************************************
-!> \brief Applying the contraction coefficents to a set of two-center primitive
+!> \brief Applying the contraction coefficients to a set of two-center primitive
 !>        integrals
 !>        QAB <- CA(T) * SAB * CB
 !>        QAB is optionally scaled with "fscale"
@@ -181,7 +181,7 @@ SUBROUTINE contraction_ab(sab, qab, ca, na, ma, cb, nb, mb, fscale, trans)
    END SUBROUTINE contraction_ab
 
 ! **************************************************************************************************
-!> \brief Applying the contraction coefficents to a tripple set integrals
+!> \brief Applying the contraction coefficients to a tripple set integrals
 !>        QABC <- CA(T) * SABC * CB * CC
 !>        If only one or two of the transformation matrices are given, only a
 !>        part transformation is done
@@ -263,7 +263,7 @@ SUBROUTINE contraction_abc(sabc, qabc, ca, na, ma, cb, nb, mb, cc, nc, mc)
       IF (PRESENT(ca) .AND. PRESENT(cb) .AND. PRESENT(cc)) THEN
          ! Full transform
          ALLOCATE (work1(nal, nbl, ncl))
-         ! make sure that we have contigous memory, needed for transpose algorithm
+         ! make sure that we have contiguous memory, needed for transpose algorithm
          work1(1:nal, 1:nbl, 1:ncl) = sabc(1:nal, 1:nbl, 1:ncl)
          !
          ALLOCATE (work2(nbl, ncl, mal))
@@ -302,7 +302,7 @@ SUBROUTINE contraction_abc(sabc, qabc, ca, na, ma, cb, nb, mb, cc, nc, mc)
    END SUBROUTINE contraction_abc
 
 ! **************************************************************************************************
-!> \brief Applying the de-contraction coefficents to a matrix
+!> \brief Applying the de-contraction coefficients to a matrix
 !>        QAB <- CA * SAB * CB(T)
 !>        Variable "trans" requests the input matrix to be SAB(T)
 !>        Active dimensions are: QAB(na,nb), SAB(ma,mb)

src/aobasis/ai_operator_ra2m.F

@@ -5,7 +5,7 @@
 
 ! **************************************************************************************************
 !> \brief Calculation of integrals over Cartesian Gaussian-type functions for [a|(r-Ra)^(2m)|b]
-!>        Ra is the postion of center a
+!>        Ra is the position of center a
 !> \par Literature
 !>      S. Obara and A. Saika, J. Chem. Phys. 84, 3963 (1986)
 !> \par History

src/aobasis/ai_overlap3.F

@@ -1085,7 +1085,7 @@ SUBROUTINE derivatives_overlap3(la_max_set, la_min_set, lb_max_set, lb_min_set,
       fexpa = 2.0_dp*zeta
       fexpc = 2.0_dp*zetc
 
-!   derviative with respec to x,y,z
+!   derivative with respec to x,y,z
 
       devx = 1
       devy = 2

src/aobasis/ai_verfc.F

@@ -71,7 +71,7 @@
 !>      _  vnucp                   : potential of the nuclei
 !>      -  vnuc                    : potential of the electrons
 !>      _  pVpa, pVpb              : pVpl=coset(lx,ly,lz)
-!>      -  na_pgf,nb_pgf           : indice for primitive gaussian functions
+!>      -  na_pgf,nb_pgf           : indices for primitive gaussian functions
 !> \par History
 !>      10.2008 added pVp matrix elements (jens)
 !> \author Matthias Krack (04.10.2000)

src/aobasis/ao_util.F

@@ -4,7 +4,7 @@
 !--------------------------------------------------------------------------------------------------!
 
 ! **************************************************************************************************
-!> \brief All kind of helpfull little routines
+!> \brief All kind of helpful little routines
 !> \par History
 !>      none
 !> \author CJM & JGH

src/aobasis/basis_set_types.F

@@ -2370,7 +2370,7 @@ SUBROUTINE read_sto_basis_set(element_symbol, basis_set_name, sto_basis_set, par
                         CASE DEFAULT
                            CALL cp_abort(__LOCATION__, &
                                          "The requested basis set <"//TRIM(bsname)// &
-                                         "> for element <"//TRIM(symbol)//"> has an ivalid component: ")
+                                         "> for element <"//TRIM(symbol)//"> has an invalid component: ")
                         END SELECT
                      END DO
 

src/arnoldi/arnoldi_api.F

@@ -117,7 +117,7 @@ SUBROUTINE arnoldi_normal_ev(matrix, arnoldi_data)
       CALL create_replicated_col_vec_from_matrix(vectors%rep_col_vec, matrix(1)%matrix, 1)
       CALL create_replicated_row_vec_from_matrix(vectors%rep_row_vec, matrix(1)%matrix, 1)
 
-! Tells whether we have local data available on the processor (usually all in pcol 0 but even ther can be some without data)
+! Tells whether we have local data available on the processor (usually all in pcol 0 but even there can be some without data)
       control => get_control(arnoldi_data)
       CALL dbcsr_get_info(matrix=vectors%input_vec, nfullrows_local=nrow_local, nfullcols_local=ncol_local)
       control%local_comp = ncol_local > 0 .AND. nrow_local > 0
@@ -202,7 +202,7 @@ SUBROUTINE arnoldi_generalized_ev(matrix, arnoldi_data)
       CALL create_replicated_col_vec_from_matrix(vectors%rep_col_vec, matrix(1)%matrix, 1)
       CALL create_replicated_row_vec_from_matrix(vectors%rep_row_vec, matrix(1)%matrix, 1)
 
-! Tells whether we have local data available on the processor (usually all in pcol 0 but even ther can be some without data)
+! Tells whether we have local data available on the processor (usually all in pcol 0 but even there can be some without data)
       control => get_control(arnoldi_data)
       CALL dbcsr_get_info(matrix=vectors%input_vec, nfullrows_local=nrow_local, nfullcols_local=ncol_local)
       control%local_comp = ncol_local > 0 .AND. nrow_local > 0

src/arnoldi/arnoldi_methods.F

@@ -178,7 +178,7 @@ END SUBROUTINE build_subspace
 
 ! **************************************************************************************************
 !> \brief here the iterations are performed and the krylov space for the generalized
-!>        eigenvalue probelm is created
+!>        eigenvalue problem is created
 !> \param matrix see above
 !> \param vectors see above
 !> \param arnoldi_data see above
@@ -308,7 +308,7 @@ END SUBROUTINE convert_matrix_c_to_c
 #:for nametype1, type_prec, type_nametype1, nametype_zero, nametype_one, nametype_negone, czero, cone, ctype, rnorm_to_norm, val_to_type in inst_params_2
 ! **************************************************************************************************
 !> \brief Call the correct eigensolver, in the arnoldi method only the right
-!>        eigenvectors are used. Lefts are created here but dumped immediatly
+!>        eigenvectors are used. Lefts are created here but dumped immediately
 !> \param arnoldi_data ...
 ! **************************************************************************************************
    SUBROUTINE compute_evals_${nametype1}$ (arnoldi_data)
@@ -437,7 +437,7 @@ END SUBROUTINE arnoldi_init_${nametype1}$
 
 ! **************************************************************************************************
 !> \brief Alogorithm for the implicit restarts in the arnoldi method
-!>        this is an early implementaion which scales subspace size^4
+!>        this is an early implementation which scales subspace size^4
 !>        by replacing the lapack calls with direct math the
 !>        QR and  gemms can be made linear and a N^2 sacling will be acchieved
 !>        however this already sets the framework but should be used with care
@@ -641,7 +641,7 @@ SUBROUTINE transfer_dbcsr_to_local_array_${nametype1}$ (vec, array, n, is_local)
    END SUBROUTINE transfer_dbcsr_to_local_array_${nametype1}$
 
 ! **************************************************************************************************
-!> \brief The inverse routine transfering data back from an array to a dbcsr
+!> \brief The inverse routine transferring data back from an array to a dbcsr
 !> \param vec ...
 !> \param array ...
 !> \param n ...
@@ -853,7 +853,7 @@ SUBROUTINE gev_arnoldi_init_${nametype1}$ (matrix, matrix_arnoldi, vectors, arno
    END SUBROUTINE gev_arnoldi_init_${nametype1}$
 
 ! **************************************************************************************************
-!> \brief builds the basis rothogonal wrt. teh metric.
+!> \brief builds the basis rothogonal wrt. the metric.
 !>        The structure looks similar to normal arnoldi but norms, vectors and
 !>        matrix_vector products are very differently defined. Therefore it is
 !>        cleaner to put it in a separate subroutine to avoid confusion
@@ -937,7 +937,7 @@ SUBROUTINE gev_build_subspace_${nametype1}$ (matrix, vectors, arnoldi_data)
       END DO
 
 ! getting a bit more complicated here as the final matrix is again a product which has to be computed with the
-! ditributed vectors, therefore a sum along the first proc_col is necessary. As we want that matrix everywhere,
+! distributed vectors, therefore a sum along the first proc_col is necessary. As we want that matrix everywhere,
 ! we set it to zero before and compute the distributed product only on the first col and then sum over the full grid
       ar_data%Hessenberg = ${nametype_zero}$
       IF (control%local_comp) THEN
@@ -1000,7 +1000,7 @@ SUBROUTINE gev_update_data_${nametype1}$ (matrix, matrix_arnoldi, vectors, arnol
 !      ar_data%x_vec(:)=MATMUL(ar_data%local_history(:,1:control%current_step),&
 !                        ar_data%revec(1:control%current_step,control%selected_ind(1)))
 
-! update the C-matrix (A-rho*B), if teh maximum value is requested we have to use -A-rho*B
+! update the C-matrix (A-rho*B), if the maximum value is requested we have to use -A-rho*B
       CALL dbcsr_copy(matrix_arnoldi(1)%matrix, matrix(1)%matrix)
       CALL dbcsr_add(matrix_arnoldi(1)%matrix, matrix(2)%matrix, ${nametype_one}$, -ar_data%rho_scale)
 

src/arnoldi/arnoldi_types.F

@@ -34,7 +34,7 @@ MODULE arnoldi_types
       LOGICAL                                 :: generalized_ev
       LOGICAL                                 :: iram
       LOGICAL                                 :: has_initial_vector
-      INTEGER, DIMENSION(:), POINTER          :: selected_ind ! list of indicies matching the selection criterion
+      INTEGER, DIMENSION(:), POINTER          :: selected_ind ! list of indices matching the selection criterion
    END TYPE arnoldi_control_type
 
    TYPE arnoldi_data_d_type