Definition of the SCPTB parameter types. More...
Classes | |
| struct | scptb_parameter_type |
| struct | scptb_parameter_p_type |
| struct | scp_kind_vector_type |
| struct | scp_vector_type |
| struct | scp_vector_p_type |
Functions | |
| subroutine, public | allocate_scptb_parameter (scptb_parameter, error) |
| subroutine, public | deallocate_scptb_parameter (scptb_parameter, error) |
| subroutine, public | get_scptb_parameter (scptb_parameter, key, atomname, parameterization, defined, z, zeff, natorb, lmaxorb, lmaxscp, norb, nqm, zeta, hcore, occupation, energy, crep, pol, ag, rcpair, error) |
| subroutine, public | set_scptb_parameter (scptb_parameter, key, atomname, parameterization, defined, z, zeff, natorb, lmaxorb, lmaxscp, norb, nqm, zeta, hcore, occupation, energy, crep, pol, ag, rcpair, error) |
| subroutine, public | write_scptb_parameter (scptb_parameter, section, error) |
| subroutine, public | scp_vector_create (scp_vec, nkind, natoms, nbasis, error) |
| subroutine, public | scp_vector_release (scp_vec, error) |
| subroutine, public | scp_vector_set (scp_vec, value, error) |
| subroutine, public | scp_vector_add (alpha, vecx, vecy, error) |
| subroutine, public | scp_vector_copy (vec_in, vec_out, error) |
| subroutine, public | scp_vector_scale (scale, vec, error) |
| subroutine, public | scp_vector_mult (vecx, vecy, error) |
| subroutine, public | scp_vector_dot (RESULT, vec1, vec2, error) |
| subroutine, public | scp_vector_norm (RESULT, vec, error) |
| subroutine, public | scp_vector_sync (vec, para_env, error) |
| subroutine, public | scp_vector_print (vec, error) |
Variables | |
| CHARACTER(len=*), parameter, private | moduleN = 'scptb_types' |
Detailed Description
Definition of the SCPTB parameter types.
Function Documentation
| subroutine,public scptb_types::allocate_scptb_parameter | ( | TYPE(scptb_parameter_type),pointer | scptb_parameter, |
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 107 of file scptb_types.f90.
References CPPostcondition, and deallocate_scptb_parameter().
Referenced by scptb_utils::scptb_parameter_init().
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| subroutine,public scptb_types::deallocate_scptb_parameter | ( | TYPE(scptb_parameter_type),pointer | scptb_parameter, |
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 147 of file scptb_types.f90.
References CPPostcondition.
Referenced by allocate_scptb_parameter(), and atomic_kind_types::deallocate_atomic_kind_set().
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| subroutine,public scptb_types::get_scptb_parameter | ( | TYPE(scptb_parameter_type),pointer | scptb_parameter, |
| CHARACTER(LEN=*),intent(out),optional | key, | ||
| CHARACTER(LEN=*),intent(out),optional | atomname, | ||
| CHARACTER(LEN=*),intent(out),optional | parameterization, | ||
| LOGICAL,intent(out),optional | defined, | ||
| INTEGER,intent(out),optional | z, | ||
| REAL(KIND=dp),intent(out),optional | zeff, | ||
| INTEGER,intent(out),optional | natorb, | ||
| INTEGER,intent(out),optional | lmaxorb, | ||
| INTEGER,intent(out),optional | lmaxscp, | ||
| INTEGER,dimension(0:3),optional | norb, | ||
| INTEGER,dimension(10, 0:3),optional | nqm, | ||
| REAL(KIND=dp),dimension(10, 0:3),optional | zeta, | ||
| REAL(KIND=dp),dimension(10, 0:3),optional | hcore, | ||
| REAL(KIND=dp),dimension(10, 0:3),optional | occupation, | ||
| REAL(KIND=dp),optional | energy, | ||
| REAL(KIND=dp),dimension(3),optional | crep, | ||
| REAL(KIND=dp),dimension(1:3),optional | pol, | ||
| REAL(KIND=dp),optional | ag, | ||
| REAL(KIND=dp),optional | rcpair, | ||
| TYPE(cp_error_type),intent(inout),optional | error | ||
| ) |
Definition at line 165 of file scptb_types.f90.
References error.
Referenced by scptb_ks_matrix::apply_scp_vector(), qs_neighbor_lists::build_qs_neighbor_lists(), scptb_core_matrix::build_scptb_core_matrix(), scptb_ks_matrix::build_scptb_ks_matrix(), qs_collocate_density::calculate_scp_charge(), qs_integrate_potential::integrate_scp_rspace(), scptb_ks_matrix::scp_coulomb(), scptb_core_interactions::scptb_core_interaction(), scptb_ks_matrix::tb_coulomb(), and write_scptb_parameter().
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| subroutine,public scptb_types::scp_vector_add | ( | REAL(KIND=dp),intent(in) | alpha, |
| TYPE(scp_vector_type) | vecx, | ||
| TYPE(scp_vector_type) | vecy, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 411 of file scptb_types.f90.
Referenced by scptb_ks_matrix::apply_scp_vector(), and scptb_ks_matrix::scp_coulomb().
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| subroutine,public scptb_types::scp_vector_copy | ( | TYPE(scp_vector_type) | vec_in, |
| TYPE(scp_vector_type) | vec_out, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 427 of file scptb_types.f90.
Referenced by scptb_ks_matrix::apply_scp_vector(), and scptb_ks_matrix::scp_coulomb().
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| subroutine,public scptb_types::scp_vector_create | ( | TYPE(scp_vector_type),pointer | scp_vec, |
| INTEGER,intent(in) | nkind, | ||
| INTEGER,dimension(:),intent(in) | natoms, | ||
| INTEGER,dimension(:),intent(in) | nbasis, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 337 of file scptb_types.f90.
References CPPostcondition, and scp_vector_release().
Referenced by scptb_ks_matrix::scp_coulomb().
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| subroutine,public scptb_types::scp_vector_dot | ( | REAL(KIND=dp),intent(out) | RESULT, |
| TYPE(scp_vector_type) | vec1, | ||
| TYPE(scp_vector_type) | vec2, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 473 of file scptb_types.f90.
Referenced by scptb_ks_matrix::scp_coulomb().
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| subroutine,public scptb_types::scp_vector_mult | ( | TYPE(scp_vector_type) | vecx, |
| TYPE(scp_vector_type) | vecy, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 458 of file scptb_types.f90.
Referenced by scptb_ks_matrix::apply_scp_vector().
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| subroutine,public scptb_types::scp_vector_norm | ( | REAL(KIND=dp),intent(out) | RESULT, |
| TYPE(scp_vector_type) | vec, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 490 of file scptb_types.f90.
| subroutine,public scptb_types::scp_vector_print | ( | TYPE(scp_vector_type) | vec, |
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 524 of file scptb_types.f90.
| subroutine,public scptb_types::scp_vector_release | ( | TYPE(scp_vector_type),pointer | scp_vec, |
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 369 of file scptb_types.f90.
References CPPostcondition.
Referenced by scptb_ks_matrix::scp_coulomb(), and scp_vector_create().
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| subroutine,public scptb_types::scp_vector_scale | ( | REAL(KIND=dp),intent(in) | scale, |
| TYPE(scp_vector_type) | vec, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 442 of file scptb_types.f90.
| subroutine,public scptb_types::scp_vector_set | ( | TYPE(scp_vector_type) | scp_vec, |
| REAL(KIND=dp),intent(in) | value, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 395 of file scptb_types.f90.
Referenced by scptb_ks_matrix::scp_coulomb().
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| subroutine,public scptb_types::scp_vector_sync | ( | TYPE(scp_vector_type) | vec, |
| TYPE(cp_para_env_type),pointer | para_env, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 508 of file scptb_types.f90.
| subroutine,public scptb_types::set_scptb_parameter | ( | TYPE(scptb_parameter_type),pointer | scptb_parameter, |
| CHARACTER(LEN=*),optional | key, | ||
| CHARACTER(LEN=*),optional | atomname, | ||
| CHARACTER(LEN=*),optional | parameterization, | ||
| LOGICAL,optional | defined, | ||
| INTEGER,optional | z, | ||
| REAL(KIND=dp),optional | zeff, | ||
| INTEGER,optional | natorb, | ||
| INTEGER,optional | lmaxorb, | ||
| INTEGER,optional | lmaxscp, | ||
| INTEGER,dimension(0:3),optional | norb, | ||
| INTEGER,dimension(10, 0:3),optional | nqm, | ||
| REAL(KIND=dp),dimension(10, 0:3),optional | zeta, | ||
| REAL(KIND=dp),dimension(10, 0:3),optional | hcore, | ||
| REAL(KIND=dp),dimension(10, 0:3),optional | occupation, | ||
| REAL(KIND=dp),optional | energy, | ||
| REAL(KIND=dp),dimension(3),optional | crep, | ||
| REAL(KIND=dp),dimension(1:3),optional | pol, | ||
| REAL(KIND=dp),optional | ag, | ||
| REAL(KIND=dp),optional | rcpair, | ||
| TYPE(cp_error_type),intent(inout),optional | error | ||
| ) |
Definition at line 216 of file scptb_types.f90.
References error.
| subroutine,public scptb_types::write_scptb_parameter | ( | TYPE(scptb_parameter_type),pointer | scptb_parameter, |
| TYPE(section_vals_type),pointer | section, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 267 of file scptb_types.f90.
References cp_output_handling::cp_p_file, and get_scptb_parameter().
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Variable Documentation
| CHARACTER(len=*),parameter,private scptb_types::moduleN = 'scptb_types' |
Definition at line 30 of file scptb_types.f90.
