| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | mao_methods.F | 86 SUBROUTINE mao_initialization(mao_coef, pmat, smat, eps1) argument
87 TYPE(dbcsr_type) :: mao_coef, pmat, smat local
203 SUBROUTINE mao_function(mao_coef, fval, qmat, smat, binv, reuse) argument
204 TYPE(dbcsr_type) :: mao_coef local
248 SUBROUTINE mao_function_gradient(mao_coef, fval, mao_grad, qmat, smat, binv, reuse) argument
249 TYPE(dbcsr_type) :: mao_coef local
301 SUBROUTINE mao_orthogonalization(mao_coef, smat) argument
302 TYPE(dbcsr_type) :: mao_coef, smat local
349 SUBROUTINE mao_project_gradient(mao_coef, mao_grad, smat) argument
350 TYPE(dbcsr_type) :: mao_coef, mao_grad, smat local
[all …]
|
| H A D | mao_optimizer.F | 50 SUBROUTINE mao_optimize(mao_coef, matrix_q, matrix_smm, electra, max_iter, eps_grad, eps1, iw) argument
51 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef, matrix_q, matrix_smm local
|
| H A D | mao_basis.F | 69 SUBROUTINE mao_generate_basis(qs_env, mao_coef, ref_basis_set, pmat_external, smat_external, & argument
73 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef local
|
| H A D | ec_env_types.F | 83 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef component
|
| H A D | kg_environment_types.F | 83 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef component
|
| H A D | minbas_methods.F | 99 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef local
|
| H A D | minbas_wfn_analysis.F | 130 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef, pqmat, quambo, sqmat local
|
| H A D | mao_wfn_analysis.F | 114 … TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef, mao_dmat, mao_qmat, mao_smat, & local
|
| H A D | energy_corrections.F | 1205 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef local
1278 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef local
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | mao_methods.F | 86 SUBROUTINE mao_initialization(mao_coef, pmat, smat, eps1) argument
87 TYPE(dbcsr_type) :: mao_coef, pmat, smat local
203 SUBROUTINE mao_function(mao_coef, fval, qmat, smat, binv, reuse) argument
204 TYPE(dbcsr_type) :: mao_coef local
248 SUBROUTINE mao_function_gradient(mao_coef, fval, mao_grad, qmat, smat, binv, reuse) argument
249 TYPE(dbcsr_type) :: mao_coef local
301 SUBROUTINE mao_orthogonalization(mao_coef, smat) argument
302 TYPE(dbcsr_type) :: mao_coef, smat local
349 SUBROUTINE mao_project_gradient(mao_coef, mao_grad, smat) argument
350 TYPE(dbcsr_type) :: mao_coef, mao_grad, smat local
[all …]
|
| H A D | mao_optimizer.F | 50 SUBROUTINE mao_optimize(mao_coef, matrix_q, matrix_smm, electra, max_iter, eps_grad, eps1, iw) argument
51 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef, matrix_q, matrix_smm local
|
| H A D | mao_basis.F | 69 SUBROUTINE mao_generate_basis(qs_env, mao_coef, ref_basis_set, pmat_external, smat_external, & argument
73 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef local
|
| H A D | kg_environment_types.F | 84 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef component
|
| H A D | minbas_methods.F | 99 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef local
|
| H A D | kg_energy_corrections.F | 551 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef local
616 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef local
|
| H A D | minbas_wfn_analysis.F | 130 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef, pqmat, quambo, sqmat local
|
| H A D | mao_wfn_analysis.F | 114 … TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef, mao_dmat, mao_qmat, mao_smat, & local
|