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Fix typo

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Eisuke Kawashima 2020-03-12 22:05:25 +09:00 • committed by Ole Schütt
parent 0d0e0047ac
commit 40b9ef4da9
325 changed files with 735 additions and 737 deletions
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2
data/BASIS_MOLOPT
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@ -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.
#

18
src/admm_dm_methods.F
View file

@ -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 @@ CONTAINS
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 @@ CONTAINS
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 @@ CONTAINS
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 @@ CONTAINS
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 @@ CONTAINS
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 @@ CONTAINS
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 @@ CONTAINS
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 @@ CONTAINS
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

2
src/admm_dm_types.F
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@ -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

4
src/admm_methods.F
View file

@ -422,7 +422,7 @@ CONTAINS
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 @@ CONTAINS
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 ...

2
src/admm_types.F
View file

@ -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]

2
src/almo_scf.F
View file

@ -1152,7 +1152,7 @@ CONTAINS
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)

6
src/almo_scf_optimizer.F
View file

@ -850,7 +850,7 @@ CONTAINS
!> \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 @@ CONTAINS
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 @@ CONTAINS
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)

4
src/almo_scf_qs.F
View file

@ -148,7 +148,7 @@ CONTAINS
! 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 @@ CONTAINS
! 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

8
src/aobasis/ai_contraction.F
View file

@ -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 @@ CONTAINS
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 @@ CONTAINS
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 @@ CONTAINS
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)

2
src/aobasis/ai_operator_ra2m.F
View file

@ -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

2
src/aobasis/ai_overlap3.F
View file

@ -1085,7 +1085,7 @@ CONTAINS
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

2
src/aobasis/ai_verfc.F
View file

@ -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)

2
src/aobasis/ao_util.F
View file

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

2
src/aobasis/basis_set_types.F
View file

@ -2370,7 +2370,7 @@ CONTAINS
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

4
src/arnoldi/arnoldi_api.F
View file

@ -117,7 +117,7 @@ CONTAINS
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 @@ CONTAINS
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

14
src/arnoldi/arnoldi_methods.F
View file

@ -178,7 +178,7 @@ CONTAINS
! **************************************************************************************************
!> \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 @@ CONTAINS
#: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 @@ CONTAINS
! **************************************************************************************************
!> \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 @@ CONTAINS
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 @@ CONTAINS
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 @@ CONTAINS
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 @@ CONTAINS
! 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)

2
src/arnoldi/arnoldi_types.F
View file

@ -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

4
src/atom_fit.F
View file

@ -371,7 +371,7 @@ CONTAINS
CALL powell_optimize(ostate%nvar, x, ostate)
IF (ostate%nf == 2 .AND. iunit > 0) THEN
WRITE (iunit, '(" POWELL| Inital value of function",T61,F20.10)') ostate%f
WRITE (iunit, '(" POWELL| Initial value of function",T61,F20.10)') ostate%f
END IF
IF (MOD(ostate%nf, n10) == 0 .AND. iunit > 0) THEN
WRITE (iunit, '(" POWELL| Reached",i4,"% of maximal function calls",T61,F20.10)') &
@ -936,7 +936,7 @@ CONTAINS
CALL powell_optimize(ostate%nvar, x, ostate)
IF (ostate%nf == 2 .AND. iunit > 0) THEN
WRITE (iunit, '(" POWELL| Inital value of function",T61,F20.10)') ostate%f
WRITE (iunit, '(" POWELL| Initial value of function",T61,F20.10)') ostate%f
END IF
IF (MOD(ostate%nf, n10) == 0 .AND. iunit > 0 .AND. ostate%nf > 2) THEN
WRITE (iunit, '(" POWELL| Reached",i4,"% of maximal function calls",T61,F20.10)') &

4
src/atom_grb.F
View file

@ -1022,7 +1022,7 @@ CONTAINS
CALL powell_optimize(ostate%nvar, x, ostate)
IF (ostate%nf == 2 .AND. iunit > 0) THEN
WRITE (iunit, '(" POWELL| Inital value of function",T61,F20.10)') ostate%f
WRITE (iunit, '(" POWELL| Initial value of function",T61,F20.10)') ostate%f
END IF
IF (MOD(ostate%nf, n10) == 0 .AND. iunit > 0) THEN
WRITE (iunit, '(" POWELL| Reached",i4,"% of maximal function calls",T61,F20.10)') &
@ -1165,7 +1165,7 @@ CONTAINS
CALL powell_optimize(ostate%nvar, x, ostate)
IF (ostate%nf == 2 .AND. iunit > 0) THEN
WRITE (iunit, '(" POWELL| Inital value of function",T61,F20.10)') ostate%f
WRITE (iunit, '(" POWELL| Initial value of function",T61,F20.10)') ostate%f
END IF
IF (MOD(ostate%nf, n10) == 0 .AND. iunit > 0) THEN
WRITE (iunit, '(" POWELL| Reached",i4,"% of maximal function calls",T61,F20.10)') &

2
src/atomic_charges.F
View file

@ -35,7 +35,7 @@ CONTAINS
!> \param title ...
!> \param electronic_charges (natom,nspin), the number of electrons of (so positive) per spin
!> if (nspin==1) it is the sum of alpha and beta electrons
!> \param atomic_charges truely the atomic charge (taking Z into account, atoms negative, no spin)
!> \param atomic_charges truly the atomic charge (taking Z into account, atoms negative, no spin)
!> \par History
!> 03.2006 created [Joost VandeVondele]
!> \note

2
src/bse.F
View file

@ -4,7 +4,7 @@
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Rountines for GW + Bethe-Salpeter for computing electronic excitations
!> \brief Routines for GW + Bethe-Salpeter for computing electronic excitations
!> \par History
!> 04.2017 created [Jan Wilhelm]
! **************************************************************************************************

2
src/bsse.F
View file

@ -222,7 +222,7 @@ CONTAINS
!> \param energy ...
!> \par History
!> 07.2005 created [tlaino]
!> 2014/09/17 made atom list to be read from repeated occurance of LIST [LTong]
!> 2014/09/17 made atom list to be read from repeated occurrence of LIST [LTong]
!> \author Teodoro Laino
! **************************************************************************************************
SUBROUTINE eval_bsse_energy_low(force_env, conf, conf_loc, n_frags, &

2
src/colvar_methods.F
View file

@ -597,7 +597,7 @@ CONTAINS
WRITE (iw, '( A )') ' '// &
'**********************************************************************'
WRITE (iw, '( A,I8)') ' COLVARS| COLVAR INPUT INDEX: ', icol
WRITE (iw, '( A,T49,4I8)') ' COLVARS| COMBINATION OF THE FOLOWING COLVARS:'
WRITE (iw, '( A,T49,4I8)') ' COLVARS| COMBINATION OF THE FOLLOWING COLVARS:'
END IF
CALL cp_print_key_finished_output(iw, logger, colvar_section, &
"PRINT%PROGRAM_RUN_INFO")

4
src/colvar_utils.F
View file

@ -535,7 +535,7 @@ CONTAINS
IF (PRESENT(forces)) THEN
ALLOCATE (wrk(nsize_int))
ALLOCATE (Amatrix(nsize_int, nsize_xyz))
! Compute the transformation matrices and the invese mass diagonal Matrix
! Compute the transformation matrices and the inverse mass diagonal Matrix
CALL eval_colvar(force_env, coords, cvalues, Bmatrix, MassI, Amatrix)
wrk = MATMUL(Amatrix, forces)
forces = 0.0_dp
@ -543,7 +543,7 @@ CONTAINS
DEALLOCATE (Amatrix)
DEALLOCATE (wrk)
ELSE
! Compute the transformation matrices and the invese mass diagonal Matrix
! Compute the transformation matrices and the inverse mass diagonal Matrix
CALL eval_colvar(force_env, coords, cvalues, Bmatrix, MassI)
END IF
! Compute the Metric Tensor

2
src/common/array_sort.fypp
View file

@ -84,7 +84,7 @@ RECURSIVE SUBROUTINE ${prefix}$_sort_low(arr, indices, tmp_arr, tmp_idx)
RETURN
ENDIF
! split list in half and recusively sort both sublists
! split list in half and recursively sort both sublists
m = (size(arr)+1)/2 ! index where we're going to divide the list in two
CALL ${prefix}$_sort_low(arr(1:m), indices(1:m), tmp_arr, tmp_idx)
CALL ${prefix}$_sort_low(arr(m+1:), indices(m+1:), tmp_arr, tmp_idx)

4
src/common/cp_files.F
View file

@ -88,7 +88,7 @@ CONTAINS
END IF
END DO
! Seach for an unused entry
! Search for an unused entry
islot = -1
DO ic = 1, nc
IF (preconnected(ic)%unit_number == -1) THEN
@ -211,7 +211,7 @@ CONTAINS
nc = SIZE(preconnected)
! Seach for preconnection entry and delete it when found
! Search for preconnection entry and delete it when found
DO ic = 1, nc
IF (TRIM(preconnected(ic)%file_name) == TRIM(file_name)) THEN
IF (preconnected(ic)%unit_number == unit_number) THEN

8
src/common/cp_linked_list.fypp
View file

@ -125,7 +125,7 @@
MODULE PROCEDURE cp_sll_${nametype}$_rm_first_el
#:endfor
END INTERFACE
! remove all the elments
! remove all the elements
INTERFACE cp_remove_all
#:for nametype in nametype1
MODULE PROCEDURE cp_sll_${nametype}$_rm_all_el
@ -183,7 +183,7 @@
CONTAINS
${private_routines}$
! =========== creation / distruction ========
! =========== creation / destruction ========
#:for i in inst
@ -224,7 +224,7 @@ ${private_routines}$
!> none
!> \author Fawzi Mohamed
!> \note
!> does not deallocate the elments that are stored in the list
!> does not deallocate the elements that are stored in the list
!> check more?
! **************************************************************************************************
SUBROUTINE cp_sll_${nametype1[i]}$_dealloc(sll)
@ -601,7 +601,7 @@ ${private_routines}$
! **************************************************************************************************
!> \brief returns a newly allocated array with the same contents as
!> the linked list
!> \param sll the list to trasform in array
!> \param sll the list to transform in array
!> \return ...
!> \par History
!> 07.2002 created [fawzi]

4
src/common/cp_log_handling.F
View file

@ -84,7 +84,7 @@ MODULE cp_log_handling
!! level of a note
INTEGER, PARAMETER :: cp_note_level = 0
!! a generic function to trasform different types to strings
!! a generic function to transform different types to strings
INTERFACE cp_to_string
MODULE PROCEDURE cp_int_to_string, cp_real_dp_to_string, cp_logical_to_string
END INTERFACE
@ -717,7 +717,7 @@ CONTAINS
!> \note
!> this should be a function returning a variable length string.
!> All spaces are moved to the end of the string.
!> Not fully optimized: result must be a littel longer than the
!> Not fully optimized: result must be a little longer than the
!> resulting compressed filename
! **************************************************************************************************
SUBROUTINE cp_logger_generate_filename(logger, res, root, postfix, &

2
src/common/cp_result_types.F
View file

@ -63,7 +63,7 @@ MODULE cp_result_types
! **************************************************************************************************
!> \brief contains arbitrary information which need to be stored
!> \note
!> result_list is a character list, in which everthing can be stored
!> result_list is a character list, in which everything can be stored
!> before passing any variable just name the variable like '[NAME]'
!> brackets will be used to identify the start of a new set
!> \author fschiff (12.2007)

6
src/common/cp_units.F
View file

@ -9,7 +9,7 @@
!> Units are complex, this module does not try to be very smart, for
!> example SI prefixes are not supported automatically, and
!> which kinds are really basic can change depending on the system of
!> units choosen, and equivalences are not always catched.
!> units chosen, and equivalences are not always catched.
!>
!> This is thought as a simple conversion facility for the input and output.
!> If you need something more you are probably better off using the
@ -361,7 +361,7 @@ CONTAINS
kind_id(i_unit) = cp_ukind_force
CASE ("AU")
CALL cp_abort(__LOCATION__, &
"au unit without specifing its kind not accepted, use "// &
"au unit without specifying its kind not accepted, use "// &
"(au_e, au_f, au_t, au_temp, au_l, au_m, au_p, au_pot)")
CASE default
CPABORT("Unknown unit: "//string(i_low:i_high - 1))
@ -1121,7 +1121,7 @@ CONTAINS
END FUNCTION cp_unit_desc
! **************************************************************************************************
!> \brief tranform a value to the internal cp2k units
!> \brief transform a value to the internal cp2k units
!> \param value the value to convert
!> \param unit the unit of the result
!> \param defaults the defaults unit for those that are left free

12
src/common/d3_poly.F
View file

@ -5,9 +5,9 @@
! **************************************************************************************************
!> \brief
!> Routines to efficently handle dense polynomial in 3 variables up to
!> Routines to efficiently handle dense polynomial in 3 variables up to
!> a given degree.
!> Multiplication, partial evalution, affine transform (change of reference
!> Multiplication, partial evaluation, affine transform (change of reference
!> system), differentiation are efficiently implemented.
!> some functions accept or return several polynomial together,
!> these have to have all the same size, and are stored one after the other
@ -578,7 +578,7 @@ CONTAINS
shiftRes = shiftRes + newSize
END DO
IF (grad1 > max_grad3 .OR. grad2 > max_grad3) THEN
! one could remove multiplications even more agressively...
! one could remove multiplications even more aggressively...
msize_p1 = my_size_p1
DO ipoly = 0, np1 - 1
shift1 = 1 + ipoly*my_size_p1
@ -686,7 +686,7 @@ CONTAINS
shiftRes = shiftRes + newSize
END DO
IF (grad1 > max_grad3 .OR. grad2 > max_grad3) THEN
! one could remove multiplications even more agressively...
! one could remove multiplications even more aggressively...
msize_p1 = my_size_p1
DO ipoly = 0, np1 - 1
shift1 = 1 + ipoly*my_size_p1 + (max_grad3 + 1)*(max_grad3 + 2)*(max_grad3 + 3)/6
@ -1006,7 +1006,7 @@ CONTAINS
monoFullDim1 - monoDimAtt2, 1, .FALSE.)
igrad = igrad + 1
! ! alterantive to unrolling
! ! alternative to unrolling
! monoG1=monoG2
! monoSize1=monoSize2
! monoDim1=monoDim2
@ -1168,7 +1168,7 @@ CONTAINS
monoFullDim1 - monoDimAtt2, 1, .FALSE.)
igrad = igrad + 1
! ! alterantive to unrolling
! ! alternative to unrolling
! monoG1=monoG2
! monoSize1=monoSize2
! monoDim1=monoDim2

2
src/common/distribution_1d_types.F
View file

@ -7,7 +7,7 @@
!> \brief stores a lists of integer that are local to a processor.
!> The idea is that these integers represent objects that are distributed
!> between the different processors.
!> The ordering is just to make some operation more efficent, logically
!> The ordering is just to make some operation more efficient, logically
!> these lists are like sets.
!> Some operations assume that the integers represent a range of values
!> from 1 to a (not too big) maxval, and that an element is present just

4
src/common/fparser.F
View file

@ -32,7 +32,7 @@ MODULE fparser
evalf, & ! Evaluate single function
finalizef, & ! Finalize the function parser
evalfd
INTEGER, PUBLIC :: EvalErrType ! =0: no error occured, >0: evaluation error
INTEGER, PUBLIC :: EvalErrType ! =0: no error occurred, >0: evaluation error
!------- -------- --------- --------- --------- --------- --------- --------- -------
PRIVATE
SAVE
@ -445,7 +445,7 @@ CONTAINS
! **************************************************************************************************
FUNCTION MathFunctionIndex(str) RESULT(n)
!----- -------- --------- --------- --------- --------- --------- --------- -------
! Return index of math function beginnig at 1st position of string str
! Return index of math function beginning at 1st position of string str
!----- -------- --------- --------- --------- --------- --------- --------- -------
CHARACTER(LEN=*), INTENT(in) :: str
INTEGER(is) :: n

2
src/common/gamma.F
View file

@ -530,7 +530,7 @@ CONTAINS
END FUNCTION fgamma_ref
! **************************************************************************************************
!> \brief Initalize a table of F_n(t) values in the range 0 <= t <= 12 with
!> \brief Initialize a table of F_n(t) values in the range 0 <= t <= 12 with
!> a stepsize of 0.1 up to n equal to nmax for the Taylor series
!> expansion used by McMurchie-Davidson (MD).
!> \param nmax ...

2
src/common/hash_map.fypp
View file

@ -411,7 +411,7 @@ END FUNCTION ${prefix}$_items
! **************************************************************************************************
!> \brief Copies all key/values-items from one hash map to another.
!> Afterwards hash_map will contain all items from the from_hash_map and
!> additionaly all its previous items, which were not overwritten.
!> additionally all its previous items, which were not overwritten.
!> The two hash maps have to be of the same type.
!> \param hash_map destination of items
!> \param from_hash_map source of items - will not be change

4
src/common/mathlib.F
View file

@ -141,7 +141,7 @@ CONTAINS
END FUNCTION pswitch
! **************************************************************************************************
!> \brief determins if a value is not normal (e.g. for Inf and Nan)
!> \brief determines if a value is not normal (e.g. for Inf and Nan)
!> based on IO to work also under optimization.
!> \param a input value
!> \return TRUE for NaN and Inf
@ -152,7 +152,7 @@ CONTAINS
CHARACTER(LEN=32) :: buffer
abnormal_value = .FALSE.
! the function should work when compiled witht -ffast-math and similar
! the function should work when compiled with -ffast-math and similar
! unfortunately, that option asserts that all numbers are normals,
! which the compiler uses to optimize the function to .FALSE. if based on the IEEE module
! therefore, pass this to the Fortran runtime/printf, if things are NaN or Inf, error out.

2
src/common/powell.F
View file

@ -1191,7 +1191,7 @@ CONTAINS
wvec(ip, 5) = zero
END DO
!
! Put the coefficents of THETA*Wcheck in PROD.
! Put the coefficients of THETA*Wcheck in PROD.
!
DO jc = 1, 5
nw = npt

2
src/common/reference_manager.F
View file

@ -494,7 +494,7 @@ CONTAINS
!> \brief returns the corresponding fields from an ISI record.
!> returns an empty string if the field can not be found
!> iline_start should be initialized to 1 to obtain the first matching entry
!> on return it is updated, so that succesive calls give succesive fields
!> on return it is updated, so that successive calls give successive fields
!> \param ISI_record ...
!> \param iline_start ...
!> \return ...

2
src/common/splines.F
View file

@ -390,7 +390,7 @@ CONTAINS
! compute index
i = INT((x - x1)/(xn - x1)*(n - 1)) + 1
! reset if ouside 1..n
! reset if outside 1..n
IF (i < 1) i = 1
IF (i > n - 1) i = n - 1
iixun = i

2
src/common/util.F
View file

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

2
src/cp_control_types.F
View file

@ -355,7 +355,7 @@ MODULE cp_control_types
! - lumos_eigenvalues : holds the eigenvalues of the lumos (if calculated in QS)
!
! \par NOTES
! The lumos are helpfull in choosing a initial vector for the TDDFPT
! The lumos are helpful in choosing a initial vector for the TDDFPT
! calculation, since they can be used to construct the solutions of the
! TDDFPT operator without the perturbation kernel.
! **************************************************************************************************

4
src/cp_control_utils.F
View file

@ -845,7 +845,7 @@ CONTAINS
END DO
qs_control%mulliken_restraint_control%natoms = jj
IF (qs_control%mulliken_restraint_control%natoms < 1) &
CPABORT("Need at least 1 atom to use mulliken contraints")
CPABORT("Need at least 1 atom to use mulliken constraints")
ALLOCATE (qs_control%mulliken_restraint_control%atoms(qs_control%mulliken_restraint_control%natoms))
jj = 0
DO k = 1, n_rep
@ -1852,7 +1852,7 @@ CONTAINS
jj = jj + 1
END DO
END DO
IF (jj < 1) CPABORT("Need at least 1 atom to use ddapc contraints")
IF (jj < 1) CPABORT("Need at least 1 atom to use ddapc constraints")
ddapc_restraint_control%natoms = jj
IF (ASSOCIATED(ddapc_restraint_control%atoms)) &
DEALLOCATE (ddapc_restraint_control%atoms)

2
src/cp_dbcsr_operations.F
View file

@ -970,7 +970,7 @@ CONTAINS
!> \param[in] nelements number of elements to bin
!> \param[in] nbins number of bins
!> \par Term clarification
!> An example: blocks are atom blocks and bins are process rows/colums.
!> An example: blocks are atom blocks and bins are process rows/columns.
! **************************************************************************************************
SUBROUTINE create_bl_distribution(block_distribution, &
block_size, nelements, nbins)

2
src/cp_realspace_grid_init.F
View file

@ -5,7 +5,7 @@
! **************************************************************************************************
!> \note
!> Routine to initalize a real space grid from a given input section
!> Routine to initialize a real space grid from a given input section
!> \par History
!> 01.2014 moved routine from realspace_grid_types into separate file.
!> \author Ole Schuett

4
src/ct_types.F
View file

@ -79,7 +79,7 @@ MODULE ct_types
!SPIN!!! ! virt orbitals, contravariant-covariant representation
!SPIN!!! TYPE(dbcsr_type), DIMENSION(:), POINTER :: matrix_v=>NULL()
!SPIN!!!
!SPIN!!! ! to avoid bulding Occ-by-N and Virt-vy-N matrices inside
!SPIN!!! ! to avoid building Occ-by-N and Virt-vy-N matrices inside
!SPIN!!! ! the ct routines get them from the external code
!SPIN!!! TYPE(dbcsr_type), DIMENSION(:), POINTER :: matrix_qp_template=>NULL()
!SPIN!!! TYPE(dbcsr_type), DIMENSION(:), POINTER :: matrix_pq_template=>NULL()
@ -104,7 +104,7 @@ MODULE ct_types
! virt orbitals, contravariant-covariant representation
TYPE(dbcsr_type), POINTER :: matrix_v => NULL()
! to avoid bulding Occ-by-N and Virt-vy-N matrices inside
! to avoid building Occ-by-N and Virt-vy-N matrices inside
! the ct routines get them from the external code
TYPE(dbcsr_type), POINTER :: matrix_qp_template => NULL()
TYPE(dbcsr_type), POINTER :: matrix_pq_template => NULL()

2
src/dbcsrx/dbcsr_vector.F
View file

@ -944,7 +944,7 @@ CONTAINS
!
!! Convert the results to a column wise distribution, this is a bit involved as the result_row is fully replicated
!! While the result_col still has the partial results in parallel. The routine below takes care of that and saves an
!! mp_sum. Of the res_row vectors are created only taking the approriate element (0 otherwise) while the res_col
!! mp_sum. Of the res_row vectors are created only taking the appropriate element (0 otherwise) while the res_col
!! parallel bits are locally added. The mp_sum magically creates the correct vector
CALL dbcsr_rep_row_to_rep_col_vec_${nametype}$ (work_col, result_row, res_fast_vec_row, res_fast_vec_col)

4
src/distribution_methods.F
View file

@ -1004,7 +1004,7 @@ CONTAINS
! **************************************************************************************************
!> \brief creates a distribution placing close by atoms into clusters and
!> putting them on the smae processors. Load balancing is
!> putting them on the same processors. Load balancing is
!> performed by balancing sum of the cluster costs per processor
!> \param coords coordinates of the system
!> \param scaled_coords scaled coordinates
@ -1338,7 +1338,7 @@ CONTAINS
END DO
! Now start the KMEANS but penalise it in case it starts packing too many atoms into a single set
! Unfoirtunatelz as this is dependent on what happend before it cant be parallel
! Unfoirtunatelz as this is dependent on what happened before it cant be parallel
cluster = 0; old_var = HUGE(1.0_dp)
DO itn = 1, 1000
changed = .FALSE.; var_cl = 0.0_dp; tot_var = 0.0_dp; nat_cl = 0; deviat = 0.0_dp

4
src/dkh_main.F
View file

@ -994,7 +994,7 @@ CONTAINS
! -
! Matrix routines for DKH-procedure -
! Alexander Wolf -
! modifed: Jens Thar: Mem manager deleted -
! modified: Jens Thar: Mem manager deleted -
! This file contains the -
! following subroutines: -
! 1. mat_1_over_h -
@ -2190,7 +2190,7 @@ CONTAINS
! -
! Matrix routines for DKH-procedure -
! Alexander Wolf -
! modifed: Jens Thar: Mem manager deleted -
! modified: Jens Thar: Mem manager deleted -
! This file contains the -
! following subroutines: -
! 1. mat_1_over_h -

6
src/dm_ls_scf_create.F
View file

@ -370,7 +370,7 @@ CONTAINS
CASE (ls_s_sqrt_proot)
WRITE (unit_nr, '(T2,A,T61,A20)') "S sqrt method:", "PROOT"
CASE DEFAULT
CPABORT("Unkown sqrt method.")
CPABORT("Unknown sqrt method.")
END SELECT
WRITE (unit_nr, '(T2,A,T61,I20)') "S sqrt order:", ls_scf_env%s_sqrt_order
@ -412,7 +412,7 @@ CONTAINS
CPABORT("Unkown submatrix sign method.")
END SELECT
CASE DEFAULT
CPABORT("Unkown sign method.")
CPABORT("Unknown sign method.")
END SELECT
WRITE (unit_nr, '(T2,A,T61,I20)') "Sign order:", ls_scf_env%sign_order
WRITE (unit_nr, '(T2,A,T61,L20)') "Symmetric sign calculation:", ls_scf_env%sign_symmetric
@ -436,7 +436,7 @@ CONTAINS
CASE (ls_cluster_molecular)
WRITE (unit_nr, '(T2,A,T61,A20)') "Cluster type", ADJUSTR("MOLECULAR")
CASE DEFAULT
CPABORT("Unkown cluster type")
CPABORT("Unknown cluster type")
END SELECT
IF (ls_scf_env%chebyshev%compute_chebyshev) THEN

10
src/dm_ls_scf_curvy.F
View file

@ -66,7 +66,7 @@ CONTAINS
CALL cite_reference(Shao2003)
! Upon first call initialize all matrices needed curing optimization
! In addtion transform P into orthonormal basis. Will be scaled by 0.5 in closed shell case
! In addition transform P into orthonormal basis. Will be scaled by 0.5 in closed shell case
! Only to be done once as it will be stored and reused afterwards
! TRS4 might yield a non-idempotent P therefore McWeeny purification is applied on initial P
@ -386,7 +386,7 @@ CONTAINS
! Precompute -FP-[FP]T which will be used throughout the CG iterations
CALL dbcsr_add(matrix_b, matrix_PKs, -1.0_dp, -1.0_dp)
! Setup some values to check convergence and safty checks for eigenvalue shifting
! Setup some values to check convergence and safety checks for eigenvalue shifting
CALL dbcsr_norm(matrix_res, which_norm=2, norm_scalar=old_conv)
old_conv = dbcsr_frobenius_norm(matrix_res)
shift = MIN(10.0_dp, MAX(min_shift, 0.05_dp*old_conv))
@ -496,7 +496,7 @@ CONTAINS
lin_eq = 0.0_dp
fac = norm_rr/norm_cA
fac1 = fac
! Use a 3point line serach and a fit to a quadratic function to determine optimal step size
! Use a 3point line search and a fit to a quadratic function to determine optimal step size
DO i = 1, 3
CALL dbcsr_copy(tmp, res)
CALL dbcsr_add(tmp, Ax, 1.0_dp, -fac)
@ -530,7 +530,7 @@ CONTAINS
END SUBROUTINE compute_cg_matrices
! **************************************************************************************************
!> \brief Only for 2D line serach. Use saved P-components to construct new
!> \brief Only for 2D line search. Use saved P-components to construct new
!> test density matrix. Takes care as well, whether step_size
!> increased or decreased during 2nd step and combines matrices accordingly
!> \param matrix_p ...
@ -719,7 +719,7 @@ CONTAINS
END SUBROUTINE update_p_exp
! **************************************************************************************************
!> \brief performs a tranformation of a matrix back to/into orthonormal basis
!> \brief performs a transformation of a matrix back to/into orthonormal basis
!> in case of P a scaling of 0.5 has to be applied for closed shell case
!> \param matrix matrix to be transformed
!> \param matrix_trafo transformation matrix

4
src/dm_ls_scf_methods.F
View file

@ -137,7 +137,7 @@ CONTAINS
ls_scf_env%s_sqrt_order, &
ls_scf_env%eps_lanczos, ls_scf_env%max_iter_lanczos)
CASE DEFAULT
CPABORT("Unkown sqrt method.")
CPABORT("Unknown sqrt method.")
END SELECT
IF (ls_scf_env%check_s_inv) THEN
@ -1001,7 +1001,7 @@ CONTAINS
beta = 0.0_dp
betaB = 1.0_dp
ENDIF
! inital SCF cycle has no reliable estimate of homo/lumo, force monotinic bounds.
! initial SCF cycle has no reliable estimate of homo/lumo, force monotinic bounds.
IF (e_homo == 0.0_dp) THEN
beta = 0.0_dp
BetaB = 1.0_dp

6
src/dm_ls_scf_qs.F
View file

@ -182,7 +182,7 @@ CONTAINS
ls_dist = ls_dist_clustered
CASE DEFAULT
CPABORT("Unkown LS cluster type")
CPABORT("Unknown LS cluster type")
END SELECT
! Create actual matrix -----------------------------------------------------------------------
@ -294,7 +294,7 @@ CONTAINS
CALL dbcsr_release(matrix_in_nosym)
CASE DEFAULT
CPABORT("Unkown LS cluster type")
CPABORT("Unknown LS cluster type")
END SELECT
CALL timestop(handle)
@ -409,7 +409,7 @@ CONTAINS
ENDIF
CASE DEFAULT
CPABORT("Unkown LS cluster type")
CPABORT("Unknown LS cluster type")
END SELECT
CALL timestop(handle)

2
src/domain_submatrix_methods.F
View file

@ -1558,7 +1558,7 @@ CONTAINS
DEALLOCATE (offset_block)
DEALLOCATE (offset2_block)
! copy recieved data into dbcsr matrix
! copy received data into dbcsr matrix
CALL dbcsr_get_info(matrix, col_blk_size=col_blk_size, row_blk_size=row_blk_size)
DO iNode = 1, nNodes
block_offset = 0

4
src/emd/rt_propagation_methods.F
View file

@ -86,7 +86,7 @@ MODULE rt_propagation_methods
CONTAINS
! **************************************************************************************************
!> \brief performes a single propagation step a(t+Dt)=U(t+Dt,t)*a(0)
!> \brief performs a single propagation step a(t+Dt)=U(t+Dt,t)*a(0)
!> and calculates the new exponential
!> \param qs_env ...
!> \param rtp ...
@ -248,7 +248,7 @@ CONTAINS
END SUBROUTINE propagation_step
! **************************************************************************************************
!> \brief Performes all the stuff to finish the step:
!> \brief Performs all the stuff to finish the step:
!> convergence checks
!> copying stuff into right place for the next step
!> updating the history for extrapolation

4
src/emd/rt_propagation_output.F
View file

@ -330,7 +330,7 @@ CONTAINS
END SUBROUTINE rt_calculate_orthonormality
! **************************************************************************************************
!> \brief computs the convergence criterion for RTP and EMD
!> \brief computes the convergence criterion for RTP and EMD
!> \param rtp ...
!> \param matrix_s Overlap matrix without the derivatives
!> \param delta_mos ...
@ -443,7 +443,7 @@ CONTAINS
END SUBROUTINE rt_convergence
! **************************************************************************************************
!> \brief computs the convergence criterion for RTP and EMD based on the density matrix
!> \brief computes the convergence criterion for RTP and EMD based on the density matrix
!> \param rtp ...
!> \param delta_P ...
!> \param delta_eps ...

2
src/emd/rt_propagation_utils.F
View file

@ -385,7 +385,7 @@ CONTAINS
matrix_v=mos_occ%matrix, &
ncol=ncol, &
alpha=alpha)
! It is actually complex conjugate but i*i=-1 therfore it must be added
! It is actually complex conjugate but i*i=-1 therefore it must be added
CALL cp_fm_to_fm(mos_new(im)%matrix, mos_occ%matrix)
CALL cp_fm_column_scale(mos_occ%matrix, mos(i)%mo_set%occupation_numbers/alpha)
CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=rho_ao(i)%matrix, &

2
src/energy_corrections.F
View file

@ -1526,7 +1526,7 @@ CONTAINS
matrix_s(1, 1)%matrix, eps_filter, &
s_sqrt_order, eps_lanczos, max_iter_lanczos)
CASE DEFAULT
CPABORT("Unkown sqrt method.")
CPABORT("Unknown sqrt method.")
END SELECT
CALL dbcsr_release(matrix_s_sqrt)
CASE DEFAULT

8
src/et_coupling_proj.F
View file

@ -576,8 +576,8 @@ CONTAINS
! **************************************************************************************************
!> \brief calculated transformation matrix for basis-set orthogonalization (S^{-1/2})
!> \param qs_env QuickStep environment containing all system data
!> \param mat_t storage for the trasformation matrix
!> \param mat_i storage for the inversion trasformation matrix
!> \param mat_t storage for the transformation matrix
!> \param mat_i storage for the inversion transformation matrix
!> \param mat_w working matrix of the same dimension
!> \author Z. Futera (02.2017)
! **************************************************************************************************
@ -1943,7 +1943,7 @@ CONTAINS
CPABORT('different number of alpha/beta AO basis functions')
IF (master) THEN
WRITE (output_unit, '(/,T3,A,I10)') &
'Number of AO basis funtions = ', mo(1)%mo_set%nao
'Number of AO basis functions = ', mo(1)%mo_set%nao
WRITE (output_unit, '(T3,A,I10)') &
'Number of alpha states = ', mo(1)%mo_set%nmo
WRITE (output_unit, '(T3,A,I10)') &
@ -1980,7 +1980,7 @@ CONTAINS
! State eneries of the whole system
IF (master) THEN
WRITE (output_unit, '(/,T3,A,I10)') &
'Number of AO basis funtions = ', mo(1)%mo_set%nao
'Number of AO basis functions = ', mo(1)%mo_set%nao
WRITE (output_unit, '(T3,A,I10)') &
'Number of states = ', mo(1)%mo_set%nmo
END IF

2
src/ewald_environment_types.F
View file

@ -56,7 +56,7 @@ MODULE ewald_environment_types
LOGICAL :: do_multipoles ! Flag for using the multipole code
INTEGER :: do_ipol ! Solver for induced dipoles
INTEGER :: max_multipole ! max expansion in the multipoles
INTEGER :: max_ipol_iter ! max number of interation for induced dipoles
INTEGER :: max_ipol_iter ! max number of interaction for induced dipoles
INTEGER :: ewald_type ! type of ewald
INTEGER :: gmax(3) ! max Miller index
INTEGER :: ns_max ! # grid points for small grid (PME)

2
src/ewald_pw_methods.F
View file

@ -52,7 +52,7 @@ MODULE ewald_pw_methods
CONTAINS
! **************************************************************************************************
!> \brief Rescales pw_grids for given box, if nessecary
!> \brief Rescales pw_grids for given box, if necessary
!> \param ewald_pw ...
!> \param ewald_env ...
!> \param cell_hmat ...

2
src/ewalds_multipole_sr.fypp
View file

@ -89,7 +89,7 @@
f(i) = irab2*(f(i-1) - tmp*((2.0_dp*beta**2)**i)/(fac*beta))
END DO
#:else
#:stop "Unkown mode: "+mode
#:stop "Unknown mode: "+mode
#:endif
! Compute the Tensor components

2
src/f77_interface.F
View file

@ -1079,7 +1079,7 @@ CONTAINS
ELSE
exist_res = .TRUE.
END IF
! if existing (or assuming the existance) read the results
! if existing (or assuming the existence) read the results
IF (exist_res) THEN
CALL get_results(results, description=description, n_rep=nres)
CALL get_results(results, description=description, values=RESULT, nval=nres)

6
src/fermi_utils.F
View file

@ -405,13 +405,13 @@ CONTAINS
!> \param N total number of electrons (output)
!> \param T electronic temperature
!> \param maxocc ...
!> \param l typical lenght scale (~ 10 * T)
!> \param l typical length scale (~ 10 * T)
!> \param estate ...
!> \param festate ...
!> \date 09.2008
!> \par History
!> - Made estate and festate optional (LT, 2014/02/26)
!> - Changed order of input, so l is before the two optional varaibles
!> - Changed order of input, so l is before the two optional variables
!> (LT, 2014/02/26)
!> \author Joost VandeVondele
! **************************************************************************************************
@ -443,7 +443,7 @@ CONTAINS
DO I = 1, Nstate
! NR 5.7.8
! the problem here is that each f_i 'seems to have' a different lenght scale
! the problem here is that each f_i 'seems to have' a different length scale
! and it would be to expensive to compute each single df_i/de_i using a finite difference
h = (EPSILON(h)**(1.0_dp/3.0_dp))*l
! get an exact machine representable number close to this h

2
src/fm/cp_blacs_env.F
View file

@ -272,7 +272,7 @@ CONTAINS
! **************************************************************************************************
!> \brief releases the given blacs_env
!> \param blacs_env the blacs env to relase
!> \param blacs_env the blacs env to release
!> \par History
!> 08.2002 created [fawzi]
!> \author Fawzi Mohamed

6
src/fm/cp_fm_basic_linalg.F
View file

@ -1688,9 +1688,9 @@ CONTAINS
END SUBROUTINE cp_fm_triangular_invert
! **************************************************************************************************
!> \brief perfoms a QR factorization of the input rectangular matrix A or of a submatrix of A
!> \brief performs a QR factorization of the input rectangular matrix A or of a submatrix of A
!> the computed upper triangular matrix R is in output in the submatrix sub(A) of size NxN
!> M and M give the dimention of the submatrix that has to be factorized (MxN) with M>N
!> M and M give the dimension of the submatrix that has to be factorized (MxN) with M>N
!> \param matrix_a ...
!> \param matrix_r ...
!> \param nrow_fact ...
@ -1776,7 +1776,7 @@ CONTAINS
END SUBROUTINE cp_fm_qr_factorization
! **************************************************************************************************
!> \brief computs the the solution to A*b=A_general using lu decomposition
!> \brief computes the the solution to A*b=A_general using lu decomposition
!> pay attention, both matrices are overwritten, a_general contais the result
!> \param matrix_a ...
!> \param general_a ...

2
src/fm/cp_fm_diag_utils.F
View file

@ -152,7 +152,7 @@ CONTAINS
!> number of CPUs for diagonalization
!> \param should_print flag that determines if information about the redistribution process
!> should be printed
!> \param elpa_force_redistribute flag that if redistribution should always be perfomed when
!> \param elpa_force_redistribute flag that if redistribution should always be performed when
!> the ELPA diagonalization library is in use
!> \author Nico Holmberg [01.2018]
! **************************************************************************************************

6
src/fm/cp_fm_struct.F
View file

@ -105,10 +105,10 @@ CONTAINS
!> \param para_env the parallel environment
!> \param context the blacs context of this matrix
!> \param nrow_global the number of row of the full matrix
!> \param ncol_global the number of colums of the full matrix
!> \param ncol_global the number of columns of the full matrix
!> \param nrow_block the number of rows of a block of the matrix,
!> omit or set to -1 to use the built-in defaults
!> \param ncol_block the number of colums of a block of the matrix,
!> \param ncol_block the number of columns of a block of the matrix,
!> omit or set to -1 to use the built-in defaults
!> \param descriptor the scalapack descriptor of the matrix (if not given
!> a new one is allocated
@ -397,7 +397,7 @@ CONTAINS
! **************************************************************************************************
!> \brief returns the values of various attributes of the matrix structure
!> \param fmstruct the structure you whant info about
!> \param fmstruct the structure you want info about
!> \param para_env ...
!> \param context ...
!> \param descriptor ...

8
src/fm/cp_fm_types.F
View file

@ -858,7 +858,7 @@ CONTAINS
!> \param matrix_struct ...
!> \param para_env ...
!> \note
!> see also cp_fm_struct for explaination
!> see also cp_fm_struct for explanation
!> - nrow_local, ncol_local, row_indices, col_indices, local_data are hooks for efficient
!> access to the local blacs block
! **************************************************************************************************
@ -1963,7 +1963,7 @@ CONTAINS
! check whether source is available on this process
IF (ASSOCIATED(source)) THEN
desca = source%matrix_struct%descriptor
IF (source%use_sp) CPABORT("only DP kind implemnted")
IF (source%use_sp) CPABORT("only DP kind implemented")
IF (nrows .GT. source%matrix_struct%nrow_global) &
CPABORT("nrows is greater than nrow_global of source")
IF (ncols .GT. source%matrix_struct%ncol_global) &
@ -1976,7 +1976,7 @@ CONTAINS
! check destination is available on this process
IF (ASSOCIATED(destination)) THEN
descb = destination%matrix_struct%descriptor
IF (destination%use_sp) CPABORT("only DP kind implemnted")
IF (destination%use_sp) CPABORT("only DP kind implemented")
IF (nrows .GT. destination%matrix_struct%nrow_global) &
CPABORT("nrows is greater than nrow_global of destination")
IF (ncols .GT. destination%matrix_struct%ncol_global) &
@ -2361,7 +2361,7 @@ CONTAINS
! **************************************************************************************************
!> \brief wrapper to scalapack function INDXG2P that computes the process
!> coordinate which posseses the entry of a distributed matrix specified
!> coordinate which possesses the entry of a distributed matrix specified
!> by a global index INDXGLOB.
!>
!> Arguments

2
src/force_env_methods.F
View file

@ -1677,7 +1677,7 @@ CONTAINS
opt_embed%open_shell_embed, spin_embed_pot, &
opt_embed%pot_diff, opt_embed%Coulomb_guess, opt_embed%grid_opt)
! Read embeding potential vector from the file
! Read embedding potential vector from the file
IF (opt_embed%read_embed_pot .OR. opt_embed%read_embed_pot_cube) CALL read_embed_pot( &
force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, embed_pot, spin_embed_pot, &
opt_embed_section, opt_embed)

2
src/force_fields_all.F
View file

@ -3177,7 +3177,7 @@ CONTAINS
TYPE(spline_environment_type), POINTER :: spline_env
CALL timeset(routineN, handle2)
! Figure out which nonbonded interactions happen to be indentical, and
! Figure out which nonbonded interactions happen to be identical, and
! prepare storage for these, avoiding duplicates.
NULLIFY (spline_env)
CALL get_nonbond_storage(spline_env, potparm, atomic_kind_set, &

2
src/global_types.F
View file

@ -51,7 +51,7 @@ MODULE global_types
globenv_release
! **************************************************************************************************
!> \brief contains the initally parsed file and the initial parallel environment
!> \brief contains the initially parsed file and the initial parallel environment
!> \param id_nr identification number (unique)
!> \param ref_count reference count (see doc/ReferenceCounting.html)
!> \param handle handle with the total time of the computation

2
src/grid/gauss_colloc.F
View file

@ -5,7 +5,7 @@
! **************************************************************************************************
!> \brief
!> Routines to efficently collocate and integrate gaussians on a grid
!> Routines to efficiently collocate and integrate gaussians on a grid
!> These use most of Joost's tricks and a couple more...
!> result is *speed* and genericity
!> \author Fawzi Mohamed, 2007

4
src/hfx_admm_utils.F
View file

@ -413,7 +413,7 @@ CONTAINS
CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
IF (calculate_forces) THEN
!! initalize force array to zero
!! initialize force array to zero
CALL get_qs_env(qs_env=qs_env, force=force)
DO ikind = 1, SIZE(force)
force(ikind)%fock_4c(:, :) = 0.0_dp
@ -425,7 +425,7 @@ CONTAINS
IF (do_adiabatic_rescaling .AND. hfx_treat_lsd_in_core) &
CPABORT("HFX_TREAT_LSD_IN_CORE not implemented for adiabatically rescaled hybrids")
! everything is calulated with adiabatic rescaling but the potential is not added in a first step
! everything is calculated with adiabatic rescaling but the potential is not added in a first step
distribute_fock_matrix = .NOT. do_adiabatic_rescaling
mspin = 1

14
src/hfx_derivatives.F
View file

@ -467,7 +467,7 @@ CONTAINS
ncpu = para_env%num_pe
n_processes = ncpu*n_threads
!! initalize some counters
!! initialize some counters
neris_total = 0_int_8
neris_incore = 0_int_8
neris_onthefly = 0_int_8
@ -672,7 +672,7 @@ CONTAINS
END IF
!! Start caluclating integrals of the form (ab|cd) or (ij|kl)
!! In order to do so, there is a main four-loop structre that takes into account the two symmetries
!! In order to do so, there is a main four-loop structure that takes into account the two symmetries
!!
!! (ab|cd) = (ba|cd) = (ab|dc) = (ba|dc)
!!
@ -706,7 +706,7 @@ CONTAINS
!! This tells the process where to start the main loops and how many bunches of integrals it has to
!! calculate. The original parallelization is a simple modulo distribution that is binned and
!! optimized in the load_balance routines. Since the Monte Carlo routines can swap processors,
!! we need to know which was the inital cpu_id.
!! we need to know which was the initial cpu_id.
!! Furthermore, the indices iatom, jatom, katom, latom have to be set to istart, jstart, kstart and
!! lstart only the first time the loop is executed. All subsequent loops have to start with one or
!! iatom and katom respectively. Therefore, we use flags like first_j_loop etc.
@ -2165,7 +2165,7 @@ CONTAINS
END SUBROUTINE prefetch_density_matrix
! **************************************************************************************************
!> \brief This routine updates the forces using bufferd density matrices
!> \brief This routine updates the forces using buffered density matrices
!> \param ma_max Size of matrix blocks
!> \param mb_max Size of matrix blocks
!> \param mc_max Size of matrix blocks
@ -2175,7 +2175,7 @@ CONTAINS
!> \param pad buffer that will contain P(a,d)
!> \param pac buffer that will contain P(a,c)
!> \param fac mulitplication factor (spin, symmetry)
!> \param prim primitve forces
!> \param prim primitive forces
!> \param force storage loacation for forces
!> \param forces_map index table
!> \param coord which of the 12 coords to be updated
@ -2275,7 +2275,7 @@ CONTAINS
END SUBROUTINE update_forces
! **************************************************************************************************
!> \brief This routine updates the virial using bufferd density matrices
!> \brief This routine updates the virial using buffered density matrices
!> \param ma_max Size of matrix blocks
!> \param mb_max Size of matrix blocks
!> \param mc_max Size of matrix blocks
@ -2285,7 +2285,7 @@ CONTAINS
!> \param pad buffer that will contain P(a,d)
!> \param pac buffer that will contain P(a,c)
!> \param fac mulitplication factor (spin, symmetry)
!> \param prim primitve forces
!> \param prim primitive forces
!> \param tmp_virial ...
!> \param coord which of the 12 coords to be updated
!> \param l ...

8
src/hfx_energy_potential.F
View file

@ -4,7 +4,7 @@
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Rountines to calculate HFX energy and potential
!> \brief Routines to calculate HFX energy and potential
!> \par History
!> 11.2006 created [Manuel Guidon]
!> \author Manuel Guidon
@ -444,7 +444,7 @@ CONTAINS
ncpu = para_env%num_pe
n_processes = ncpu*n_threads
!! initalize some counters
!! initialize some counters
neris_total = 0_int_8
neris_incore = 0_int_8
neris_disk = 0_int_8
@ -878,7 +878,7 @@ CONTAINS
!$OMP BARRIER
!! Start caluclating integrals of the form (ab|cd) or (ij|kl)
!! In order to do so, there is a main four-loop structre that takes into account the two symmetries
!! In order to do so, there is a main four-loop structure that takes into account the two symmetries
!!
!! (ab|cd) = (ba|cd) = (ab|dc) = (ba|dc)
!!
@ -910,7 +910,7 @@ CONTAINS
!! This tells the process where to start the main loops and how many bunches of integrals it has to
!! calculate. The original parallelization is a simple modulo distribution that is binned and
!! optimized in the load_balance routines. Since the Monte Carlo routines can swap processors,
!! we need to know which was the inital cpu_id.
!! we need to know which was the initial cpu_id.
!! Furthermore, the indices iatom, jatom, katom, latom have to be set to istart, jstart, kstart and
!! lstart only the first time the loop is executed. All subsequent loops have to start with one or
!! iatom and katom respectively. Therefore, we use flags like first_j_loop etc.

8
src/hfx_get_pmax_val.f90
View file

@ -4,10 +4,10 @@
!> the ERI's, there are always 4 matrix elements to be considered.
!> CASE 0-15 belong to an energy calculation (linear screening)
!> CASE 16-31 belong to a force calculation (square screening)
!> \param ptr_p_1 Pointers to atomic denisty matrices
!> \param ptr_p_2 Pointers to atomic denisty matrices
!> \param ptr_p_3 Pointers to atomic denisty matrices
!> \param ptr_p_4 Pointers to atomic denisty matrices
!> \param ptr_p_1 Pointers to atomic density matrices
!> \param ptr_p_2 Pointers to atomic density matrices
!> \param ptr_p_3 Pointers to atomic density matrices
!> \param ptr_p_4 Pointers to atomic density matrices
!> \param iset Current set
!> \param jset Current set
!> \param kset Current set

4
src/hfx_load_balance_methods.F
View file

@ -4,7 +4,7 @@
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Rountines for optimizing load balance between processes in HFX calculations
!> \brief Routines for optimizing load balance between processes in HFX calculations
!> \par History
!> 04.2008 created [Manuel Guidon]
!> \author Manuel Guidon
@ -88,7 +88,7 @@ CONTAINS
!> \param coeffs_kind screening functions
!> \param is_assoc_atomic_block_global KS-matrix sparsity
!> \param do_periodic flag for periodicity
!> \param load_balance_parameter Paramters for Monte-Carlo routines
!> \param load_balance_parameter Parameters for Monte-Carlo routines
!> \param kind_of helper array for mapping
!> \param basis_parameter Basis set parameters
!> \param pmax_set Initial screening matrix

2
src/hfx_pair_list_methods.F
View file

@ -4,7 +4,7 @@
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Rountines for optimizing load balance between processes in HFX calculations
!> \brief Routines for optimizing load balance between processes in HFX calculations
!> \par History
!> 04.2008 created [Manuel Guidon]
!> 11.2019 fixed initial value for potential_id (A. Bussy)

2
src/hfx_types.F
View file

@ -150,7 +150,7 @@ MODULE hfx_types
REAL(dp) :: eps_schwarz !! threshold
REAL(dp) :: eps_schwarz_forces !! threshold
LOGICAL :: do_p_screening_forces !! screen on P^2 ?
LOGICAL :: do_initial_p_screening !! screen on inital guess?
LOGICAL :: do_initial_p_screening !! screen on initial guess?
END TYPE
! **************************************************************************************************

2
src/hirshfeld_methods.F
View file

@ -441,7 +441,7 @@ CONTAINS
CALL pw_env_get(pw_env, auxbas_rs_desc=auxbas_rs_desc, auxbas_rs_grid=rs_rho, &
auxbas_pw_pool=auxbas_pw_pool)
cube_info = pw_env%cube_info(1)
! be careful in parallel nsmax is choosen with multigrid in mind!
! be careful in parallel nsmax is chosen with multigrid in mind!
CALL rs_grid_retain(rs_rho)
CALL rs_grid_zero(rs_rho)

4
src/hirshfeld_types.F
View file

@ -130,7 +130,7 @@ CONTAINS
!> \brief Get information from a Hirshfeld env
!> \param hirshfeld_env the env that holds the information
!> \param shape_function_type the type of shape function used
!> \param iterative logical which determins if iterative Hirshfeld charges should be computed
!> \param iterative logical which determines if iterative Hirshfeld charges should be computed
!> \param ref_charge the reference charge type (core charge or mulliken)
!> \param fnorm normalization of the shape function
!> \param radius_type the type of radius used for building the shape functions
@ -177,7 +177,7 @@ CONTAINS
!> \brief Set values of a Hirshfeld env
!> \param hirshfeld_env the env that holds the information
!> \param shape_function_type the type of shape function used
!> \param iterative logical which determins if iterative Hirshfeld charges should be computed
!> \param iterative logical which determines if iterative Hirshfeld charges should be computed
!> \param ref_charge the reference charge type (core charge or mulliken)
!> \param fnorm normalization of the shape function
!> \param radius_type the type of radius used for building the shape functions

12
src/input/cp_output_handling.F
View file

@ -89,15 +89,15 @@ MODULE cp_output_handling
!! the printkey)
!! cp_out_file: always calculate and output the property
!! cp_out_store: always calculate and store in memory the property
!! cp_out_calc: just calculate the value (indipendently from the fact that there
!! cp_out_calc: just calculate the value (independently from the fact that there
!! should be output)
!! cp_out_default: the default value for proprety flags (cp_out_file_if)
!! cp_out_default: the default value for property flags (cp_out_file_if)
!!
!! this flags can be ior-ed together:
!! ior(cp_out_file_if,cp_out_store_if): if the printkey says it both print
!! and store the property
!!
!! there is no guarantee that a proprety is not stored if it is not necessary
!! there is no guarantee that a property is not stored if it is not necessary
!! not all printkeys have a control flag
INTEGER, PUBLIC, PARAMETER :: cp_p_file_if = 3, cp_p_store_if = 4, &
cp_p_store = 2, cp_p_file = 1, cp_p_file_each = 5, cp_p_store_each = 6, cp_p_calc = 7
@ -222,7 +222,7 @@ CONTAINS
CALL keyword_release(keyword)
CALL section_create(subsection, __LOCATION__, name="EACH", &
description="This section specifies how often this proprety is printed."// &
description="This section specifies how often this property is printed."// &
"Each keyword inside this section is mapping to a specific iteration level and "// &
"the value of each of these keywords is matched with the iteration level during "// &
"the calculation. How to handle the last iteration is treated "// &
@ -326,7 +326,7 @@ CONTAINS
END SUBROUTINE cp_print_key_section_create
! **************************************************************************************************
!> \brief returns what should be done with the given proprety
!> \brief returns what should be done with the given property
!> if btest(res,cp_p_store) then the property should be stored in memory
!> if btest(res,cp_p_file) then the property should be print ed to a file
!> if res==0 then nothing should be done
@ -703,7 +703,7 @@ CONTAINS
END SUBROUTINE cp_rm_iter_level
! **************************************************************************************************
!> \brief Utility function that retuns a unit number to write the print key.
!> \brief Utility function that returns a unit number to write the print key.
!> Might open a file with a unique filename, generated from
!> the print_key name and iteration info.
!>

8
src/input/cp_parser_inpp_methods.F
View file

@ -515,7 +515,7 @@ CONTAINS
!> \param input_line_number ...
!> \param input_unit ...
!> \par History
!> - standalone proof-of-concept implemenation (20.02.2008,AK)
!> - standalone proof-of-concept implementation (20.02.2008,AK)
!> - integrated into cp2k (21.02.2008)
!> \author AK
! **************************************************************************************************
@ -548,7 +548,7 @@ CONTAINS
!> \param input_file_name ...
!> \param input_line_number ...
!> \par History
!> - standalone proof-of-concept implemenation (22.02.2008,AK)
!> - standalone proof-of-concept implementation (22.02.2008,AK)
!> - integrated into cp2k (23.02.2008)
!> \author AK
! **************************************************************************************************
@ -651,7 +651,7 @@ CONTAINS
!> \param varname ...
!> \return ...
!> \par History
!> - standalone proof-of-concept implemenation (22.02.2008,AK)
!> - standalone proof-of-concept implementation (22.02.2008,AK)
!> - integrated into cp2k (23.02.2008)
!> \author AK
! **************************************************************************************************
@ -677,7 +677,7 @@ CONTAINS
!> \param inpp ...
!> \param iochan ...
!> \par History
!> - standalone proof-of-concept implemenation (22.02.2008,AK)
!> - standalone proof-of-concept implementation (22.02.2008,AK)
!> - integrated into cp2k (23.02.2008)
!> \author AK
! **************************************************************************************************

2
src/input/cp_parser_methods.F
View file

@ -59,7 +59,7 @@ MODULE cp_parser_methods
CONTAINS
! **************************************************************************************************
!> \brief return a description of the part of the file acually parsed
!> \brief return a description of the part of the file actually parsed
!> \param parser the parser
!> \return ...
!> \author fawzi

4
src/input/input_val_types.F
View file

@ -481,9 +481,9 @@ CONTAINS
!> \brief writes out the valuse stored in the val
!> \param val the val to write
!> \param unit_nr the number of the unit to write to
!> \param unit the unit of mesure in wich the output should be written
!> \param unit the unit of mesure in which the output should be written
!> (overrides unit_str)
!> \param unit_str the unit of mesure in wich the output should be written
!> \param unit_str the unit of mesure in which the output should be written
!> \param fmt ...
!> \author fawzi
!> \note

2
src/input_constants.F
View file

@ -1005,7 +1005,7 @@ MODULE input_constants
do_opt_coeff = 2, &
do_opt_exps = 3
! LRI paramters for inverse of overlap
! LRI parameters for inverse of overlap
INTEGER, PARAMETER, PUBLIC :: do_lri_inv = 0, &
do_lri_pseudoinv_svd = 1, &
do_lri_pseudoinv_diag = 2, &

4
src/input_cp2k_almo.F
View file

@ -615,9 +615,9 @@ CONTAINS
CALL section_create(section, __LOCATION__, name="XALMO_OPTIMIZER_TRUSTR", &
description="Controls the trust-region optimization of extended ALMOs. "// &
"Trust radius is varied in the outer loop. Once the trust radius is "// &
"chosen (and fixed) the model function can be minized using varius "// &
"chosen (and fixed) the model function can be minized using various "// &
"approaches. Currently, an iterative conjugate-gradient approach is "// &
"used and controled by the inner loop", &
"used and controlled by the inner loop", &
n_keywords=10, n_subsections=0, repeats=.FALSE.)
optimizer_type = optimizer_trustr
CASE (optimizer_newton_pcg_solver)

2
src/input_cp2k_constraints.F
View file

@ -704,7 +704,7 @@ CONTAINS
! Real
CALL keyword_create(keyword, __LOCATION__, name="PARAMETERS", &
description="The constrained paramters' values to construct virtual site."// &
description="The constrained parameters' values to construct virtual site."// &
"r_v=a*r_ij+b*r_kj", &
usage="PARAMETERS {real} {real}", &
type_of_var=real_t, n_var=2, unit_str="internal_cp2k")

28
src/input_cp2k_dft.F
View file

@ -2585,7 +2585,7 @@ CONTAINS
CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
description="Append the DOS obtained at different iterations to the output file."// &
"By defaut the file is overwritten", &
"By default the file is overwritten", &
usage="APPEND", default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
@ -2627,7 +2627,7 @@ CONTAINS
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
description="Append the pdos obtained at different iterations to the pdos output file."// &
"By defaut the file is overwritten", &
"By default the file is overwritten", &
usage="APPEND", default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
@ -2802,7 +2802,7 @@ CONTAINS
"Orbital densities are summed according to the bias energy."// &
"For negative values, states in the range ]EF+bias,EF] are summed,"// &
"While positive values sum states in the range [EF,EF+bias[."// &
"If postive biases are used, sufficiently many unoccupied stated"// &
"If positive biases are used, sufficiently many unoccupied stated"// &
" (see ADDED_MOS and NLUMO ) should be computed.", &
n_var=-1, type_of_var=real_t, default_r_vals=(/0.0_dp/), unit_str='eV')
CALL section_add_keyword(print_key, keyword)
@ -3155,7 +3155,7 @@ CONTAINS
CALL keyword_create(keyword, __LOCATION__, name="EPSFIT", &
variants=(/"EPS_FIT"/), &
description="GAPW: precision to give the extention of a hard gaussian ", &
description="GAPW: precision to give the extension of a hard gaussian ", &
usage="EPSFIT real", default_r_val=1.0E-4_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -4438,7 +4438,7 @@ CONTAINS
enum_i_vals=(/outer_scf_none, outer_scf_hirshfeld_constraint, &
outer_scf_becke_constraint/), &
enum_desc=s2a("No constraint (disables section).", &
"Guassian Hirshfeld constraint. Partial implementation: no forces. "// &
"Gaussian Hirshfeld constraint. Partial implementation: no forces. "// &
"Requires corresponding section. Not as extensively tested.", &
"Becke constraint. Requires corresponding section."), &
citations=(/Becke1988b/), &
@ -5984,7 +5984,7 @@ CONTAINS
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="GEOMETRIC_SEQUENCE", &
description="Exponents are assumed to be a geometric squence. "// &
description="Exponents are assumed to be a geometric sequence. "// &
"Only the minimal and maximal exponents of one set are optimized and "// &
"the other exponents are obtained by geometric progression.", &
usage="GEOMETRIC_SEQUENCE", &
@ -6921,7 +6921,7 @@ CONTAINS
"In the MGRID section it must be imposed NGRID 1, as it works with only"// &
"one grid. The number of points in each direction, and the spacing must"// &
"be previously defined choosing the plane waves cut-off in section MGRID"// &
"keyword CUTOFF, and the cube dimention in section SUBSYS / CELL / keyword ABC", &
"keyword CUTOFF, and the cube dimension in section SUBSYS / CELL / keyword ABC", &
usage="DENSITY_FILE_NAME <FILENAME>", &
type_of_var=char_t, default_c_val="RHO_O.dat", n_var=-1)
CALL section_add_keyword(section, keyword)
@ -7022,7 +7022,7 @@ CONTAINS
"If preconditioned correctly, method guaranteed to find minimum. "// &
"<u>Disadvantages:</u> "// &
"Sensitive to preconditioning. A good preconditioner can be expensive. "// &
"No smearing, or advanced SCF mixing possible: POOR convergence for metalic systems.", &
"No smearing, or advanced SCF mixing possible: POOR convergence for metallic systems.", &
n_keywords=27, n_subsections=0, repeats=.FALSE., &
citations=(/VandeVondele2003, Weber2008/))
@ -7221,7 +7221,7 @@ CONTAINS
usage="LINESEARCH GOLD", &
default_i_val=ls_2pnt, &
enum_c_vals=s2a("NONE", "2PNT", "3PNT", "GOLD"), &
enum_desc=s2a("take fixed lenght steps", "extrapolate based on 2 points", &
enum_desc=s2a("take fixed length steps", "extrapolate based on 2 points", &
"... or on 3 points", "perform 1D golden section search of the minimum (very expensive)"), &
enum_i_vals=(/ls_none, ls_2pnt, ls_3pnt, ls_gold/))
CALL section_add_keyword(section, keyword)
@ -7229,7 +7229,7 @@ CONTAINS
CALL keyword_create( &
keyword, __LOCATION__, name="STEPSIZE", &
description="Initial stepsize used for the line search, sometimes this parameter can be reduced to stablize DIIS"// &
description="Initial stepsize used for the line search, sometimes this parameter can be reduced to stabilize DIIS"// &
" or to improve the CG behavior in the first few steps."// &
" The optimal value depends on the quality of the preconditioner."// &
" A negative values leaves the choice to CP2K depending on the preconditioner.", &
@ -7310,7 +7310,7 @@ CONTAINS
"especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate "// &
"of the gap (can be a small number, e.g. 0.002)."// &
" FULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability issues)."// &
" In general, heigher values will tame the preconditioner in case of poor initial guesses."// &
" In general, higher values will tame the preconditioner in case of poor initial guesses."// &
" A negative value will leave the choice to CP2K depending on type of preconditioner.", &
usage="ENERGY_GAP 0.001", &
default_r_val=-1.0_dp)
@ -8175,7 +8175,7 @@ CONTAINS
"This keyword MUST have the same number of entries as the relevant "// &
"KIND_LIST or ATOM_LIST. The order of the specified state types must "// &
"correspond to the order of the relevant kinds/indices. "// &
"This keyword can be repeated, usefull when multiple orbital types "// &
"This keyword can be repeated, useful when multiple orbital types "// &
"should be excited for specific kinds/atoms.", &
n_var=-1, default_i_val=xas_not_excited, repeats=.TRUE., &
usage="STATE_TYPES {string} {string} .. {string}", &
@ -8334,7 +8334,7 @@ CONTAINS
! The EXACT_EXCHANGE subsubsection
CALL section_create(subsubsection, __LOCATION__, name="EXACT_EXCHANGE", &
description="Whther exact-exchange should be added to the kernel and "// &
description="Whether exact-exchange should be added to the kernel and "// &
"if so, with which fraction and operator.", &
n_keywords=7, &
n_subsections=1, &
@ -8495,7 +8495,7 @@ CONTAINS
"XAS TDP calculations", repeats=.FALSE.)
CALL cp_print_key_section_create(print_key, __LOCATION__, name="SPECTRUM", &
description="Controles the dumping of the XAS TDP spectrum in ouput files", &
description="Controles the dumping of the XAS TDP spectrum in output files", &
print_level=low_print_level, filename="", common_iter_levels=3)
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)

2
src/input_cp2k_free_energy.F
View file

@ -454,7 +454,7 @@ CONTAINS
n_keywords=0, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="PARAMETER", &
description="Defines the perturbing parameter of the alchemical change tranformation", &
description="Defines the perturbing parameter of the alchemical change transformation", &
usage="PARAMETERS k", type_of_var=char_t, &
n_var=1)
CALL section_add_keyword(section, keyword)

2
src/input_cp2k_mm.F
View file

@ -2343,7 +2343,7 @@ CONTAINS
description="Defines the cutoff parameter of the tersoff potential. "// &
" This parameter is in principle already defined by the values of "// &
" bigD and bigR. But it is necessary to define it when using the tersoff "// &
" in conjuction with other potentials (for the same atomic pair) in order to have"// &
" in conjunction with other potentials (for the same atomic pair) in order to have"// &
" the same consistent definition of RCUT for all potentials.", &
usage="RCUT {real}", type_of_var=real_t, &
n_var=1, unit_str="angstrom")

4
src/input_cp2k_mp2.F
View file

@ -999,7 +999,7 @@ CONTAINS
CALL keyword_create(keyword, __LOCATION__, name="THRESHOLD_MIN_TRANS", &
variants=(/"EPS"/), &
description="Threshold for stopping the iteration for computing the transistion energies. "// &
description="Threshold for stopping the iteration for computing the transition energies. "// &
"If the lowest excitation changes by less than THRESHOLD_MIN_TRANS (in eV), the ieration"// &
"stops.", &
usage="THRESHOLD_MIN_TRANS 0.001", &
@ -1008,7 +1008,7 @@ CONTAINS
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
description="Maximum number of iterations for determining the transistion energies.", &
description="Maximum number of iterations for determining the transition energies.", &
usage="MAX_ITER 200", &
default_i_val=200)
CALL section_add_keyword(section, keyword)

6
src/input_cp2k_neb.F
View file

@ -454,7 +454,7 @@ CONTAINS
CALL keyword_create(keyword, __LOCATION__, name="STEPSIZE", &
description="Initial stepsize used for the line search, sometimes this parameter"// &
"can be reduced to stablize DIIS", &
"can be reduced to stabilize DIIS", &
usage="STEPSIZE <REAL>", &
default_r_val=1.0_dp)
CALL section_add_keyword(subsection, keyword)
@ -462,7 +462,7 @@ CONTAINS
CALL keyword_create(keyword, __LOCATION__, name="MAX_STEPSIZE", &
description="Maximum stepsize used for the line search, sometimes this parameter"// &
"can be reduced to stablize the LS for particularly difficult initial geometries", &
"can be reduced to stabilize the LS for particularly difficult initial geometries", &
usage="MAX_STEPSIZE <REAL>", &
default_r_val=2.0_dp)
CALL section_add_keyword(subsection, keyword)
@ -483,7 +483,7 @@ CONTAINS
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CHECK_DIIS", &
description="Performes a series of checks on the DIIS solution in order to accept the DIIS step."// &
description="Performs a series of checks on the DIIS solution in order to accept the DIIS step."// &
" If set to .FALSE. the only check performed is that the angle between the DIIS solution and the"// &
" reference vector is less than Pi/2. Can be useful if many DIIS steps are rejected.", &
default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)

2
src/input_cp2k_poisson.F
View file

@ -205,7 +205,7 @@ CONTAINS
CALL keyword_create(keyword, __LOCATION__, name="NGRIDS", &
description="Specifies the number of grid points used for the Interpolation of the G-space term", &
usage="NGRIDS <integer> <iteger> <integer> ", n_var=3, default_i_vals=(/50, 50, 50/))
usage="NGRIDS <integer> <integer> <integer> ", n_var=3, default_i_vals=(/50, 50, 50/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)

4
src/input_cp2k_properties_dft.F
View file

@ -388,7 +388,7 @@ CONTAINS
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SELECTED_STATES_ATOM_RADIUS", &
description="Select all the states included in the given radius arround each atoms "// &
description="Select all the states included in the given radius around each atoms "// &
"in SELECTED_STATES_ON_ATOM_LIST.", &
usage="SELECTED_STATES_ATOM_RADIUS 2.0", &
type_of_var=real_t, &
@ -1443,7 +1443,7 @@ CONTAINS
description="Write the NTO in Molden file format, for visualisation.", &
print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MOS")
CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
description="Specifies the number of signficiant digits retained. 3 is OK for visualization.", &
description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
usage="NDIGITS {int}", &
default_i_val=3)
CALL section_add_keyword(print_key, keyword)

2
src/input_cp2k_pwdft.F
View file

@ -318,7 +318,7 @@ CONTAINS
CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
description="Append the DOS obtained at different iterations to the output file."// &
"By defaut the file is overwritten", &
"By default the file is overwritten", &
usage="APPEND", default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)

8
src/input_cp2k_qmmm.F
View file

@ -128,7 +128,7 @@ CONTAINS
CALL keyword_create(keyword, __LOCATION__, name="use_geep_lib", &
description=" This keyword enables the use of the internal GEEP library to generate the "// &
"gaussian expansion of the MM potential. Using this keyword there's no need to provide "// &
"the MM_POTENTIAL_FILENAME. It expects a number from 2 to 15 (the number of gaussian funtions"// &
"the MM_POTENTIAL_FILENAME. It expects a number from 2 to 15 (the number of gaussian functions"// &
" to be used in the expansion.", &
usage="use_geep_lib INTEGER", &
default_i_val=0)
@ -767,7 +767,7 @@ CONTAINS
CALL keyword_create(keyword, __LOCATION__, name="NGRIDS", &
description="Specifies the number of grid points used for the Interpolation of the G-space term", &
usage="NGRIDS <integer> <iteger> <integer> ", n_var=3, default_i_vals=(/50, 50, 50/))
usage="NGRIDS <integer> <integer> <integer> ", n_var=3, default_i_vals=(/50, 50, 50/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -851,7 +851,7 @@ CONTAINS
CALL keyword_create(keyword, __LOCATION__, name="NGRIDS", &
description="Specifies the number of grid points used for the Interpolation of the G-space term", &
usage="NGRIDS <integer> <iteger> <integer> ", n_var=3, default_i_vals=(/50, 50, 50/))
usage="NGRIDS <integer> <integer> <integer> ", n_var=3, default_i_vals=(/50, 50, 50/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -1240,7 +1240,7 @@ CONTAINS
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "spl_coeffs", &
description="outputs a cube with the coefficents calculated for "// &
description="outputs a cube with the coefficients calculated for "// &
"the spline interpolation", &
print_level=debug_print_level)
CALL section_add_subsection(section, print_key)

2
src/input_cp2k_subsys.F
View file

@ -2238,7 +2238,7 @@ CONTAINS
enum_desc=s2a("Use a PSF file to determine the connectivity."// &
" (support standard CHARMM/XPLOR and EXT CHARMM)", &
"Read a PSF file in an unformatted way (useful for not so standard PSF).", &
"Use multiple PSF (for now...) files to generate the whole sytem.", &
"Use multiple PSF (for now...) files to generate the whole system.", &
"Use a simple distance criteria. (Look at keyword BONDPARM)", &
"Do not generate molecules. (e.g. for QS or ill defined systems)", &
"Use GROMOS G87 topology file.", &

2
src/input_cp2k_xc.F
View file

@ -1333,7 +1333,7 @@ CONTAINS
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="ADIABATIC_RESCALING", &
description="Parameters for self interation corrected hybrid functionals", &
description="Parameters for self interaction corrected hybrid functionals", &
n_keywords=0, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create( &

12
src/input_optimize_basis.F
View file

@ -273,8 +273,8 @@ CONTAINS
CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_SET", &
description="Specifies the reference basis ID which is used as template to create the new set. "// &
"The original basis has ID 0. All follwing sets are counted in order as specified in the Input."// &
" The decriptors always assume the structure of the input basis set.", &
"The original basis has ID 0. All following sets are counted in order as specified in the Input."// &
" The descriptors always assume the structure of the input basis set.", &
repeats=.FALSE., usage="REFERNCE_SET INTEGER", default_i_val=0)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -282,7 +282,7 @@ CONTAINS
CALL keyword_create(keyword, __LOCATION__, name="REMOVE_CONTRACTION", &
description="Can be used to remove a contraction from the reference basis set. "// &
"The contraction is speciefied by set number, angular momentum and number of contraction."// &
" The decriptors always assume the structure of the input basis set.", &
" The descriptors always assume the structure of the input basis set.", &
repeats=.TRUE., usage="REMOVE_CONTRACTION SET L ICONTRACTION", type_of_var=integer_t, n_var=3)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -310,7 +310,7 @@ CONTAINS
NULLIFY (keyword)
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="CONSTRAIN_EXPONENTS", &
description="specicifies contraints for the exponents to be fitted."// &
description="specicifies constraints for the exponents to be fitted."// &
" Only a single constraint can be applied to an exponent", &
repeats=.TRUE.)
@ -353,7 +353,7 @@ CONTAINS
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="TRAINING_FILES", &
description="specicifies the location in which the files necessary for"// &
" fitting procedure are located. Each Training set needs a reptition of this section.", &
" fitting procedure are located. Each Training set needs a repetition of this section.", &
repeats=.TRUE.)
CALL keyword_create(keyword, __LOCATION__, name="DIRECTORY", &
@ -364,7 +364,7 @@ CONTAINS
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="INPUT_FILE_NAME", &
description="the filename of the input file used to run the original calcuation", &
description="the filename of the input file used to run the original calculation", &
usage="INPUT_FILE_NAME my_input.inp", &
default_lc_val="input.inp")
CALL section_add_keyword(section, keyword)

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