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Searched refs:exact_1c_terms (Results 1 – 22 of 22) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dlri_environment_methods.F230 IF (e1c .AND. lri_env%exact_1c_terms) THEN
371 CPASSERT(.NOT. lri_env%exact_1c_terms)
376 … "LRI_AUX", lri_env%exact_1c_terms, pmat=pmat_diag, atomlist=atomlist)
668 IF (iatom == jatom .AND. dab < lri_env%delta .AND. lri_env%exact_1c_terms) CYCLE
892 IF (.NOT. lri_env%exact_1c_terms) THEN
941 IF (lri_env%exact_1c_terms) THEN
956 "LRI_AUX", lri_env%exact_1c_terms, pmat=pmat_diag)
959 IF (lri_env%exact_1c_terms) CALL dbcsr_release(pmat_diag)
1273 IF (lri_env%exact_1c_terms) THEN
1315 IF (lri_env%exact_1c_terms) THEN
H A Dauto_basis.F209 SUBROUTINE create_lri_aux_basis_set(lri_aux_basis_set, qs_kind, basis_cntrl, exact_1c_terms) argument
213 LOGICAL, INTENT(IN) :: exact_1c_terms local
279 IF (exact_1c_terms) THEN
H A Dlri_environment_types.F306 LOGICAL :: exact_1c_terms component
698 e1c = lri_env%exact_1c_terms
998 IF (.NOT. lri_env%exact_1c_terms) THEN
H A Dlri_ks_methods.F131 IF (lri_env%exact_1c_terms) THEN
H A Dkg_correction.F300 IF (lri_env%exact_1c_terms) THEN
H A Dqs_core_hamiltonian.F515 IF (lri_env%exact_1c_terms) THEN
H A Dlri_environment_init.F79 l_val=lri_env%exact_1c_terms)
H A Dqs_ks_utils.F1408 IF (lri_env%exact_1c_terms) THEN
1484 IF (lri_env%exact_1c_terms) THEN
H A Dqs_collocate_density.F544 … lri_coef, total_rho, basis_type, exact_1c_terms, pmat, atomlist) argument
551 LOGICAL, INTENT(IN) :: exact_1c_terms local
595 IF (exact_1c_terms) THEN
740 IF (exact_1c_terms) THEN
H A Dqs_environment.F754 e1terms = lri_env%exact_1c_terms
H A Dqs_linres_methods.F1271 IF (lri_env%exact_1c_terms) THEN
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dlri_environment_methods.F230 IF (e1c .AND. lri_env%exact_1c_terms) THEN
371 CPASSERT(.NOT. lri_env%exact_1c_terms)
376 … "LRI_AUX", lri_env%exact_1c_terms, pmat=pmat_diag, atomlist=atomlist)
668 IF (iatom == jatom .AND. dab < lri_env%delta .AND. lri_env%exact_1c_terms) CYCLE
892 IF (.NOT. lri_env%exact_1c_terms) THEN
941 IF (lri_env%exact_1c_terms) THEN
956 "LRI_AUX", lri_env%exact_1c_terms, pmat=pmat_diag)
959 IF (lri_env%exact_1c_terms) CALL dbcsr_release(pmat_diag)
1273 IF (lri_env%exact_1c_terms) THEN
1315 IF (lri_env%exact_1c_terms) THEN
H A Dauto_basis.F223 SUBROUTINE create_lri_aux_basis_set(lri_aux_basis_set, qs_kind, basis_cntrl, exact_1c_terms) argument
227 LOGICAL, INTENT(IN) :: exact_1c_terms local
293 IF (exact_1c_terms) THEN
H A Dlri_environment_types.F306 LOGICAL :: exact_1c_terms component
683 e1c = lri_env%exact_1c_terms
983 IF (.NOT. lri_env%exact_1c_terms) THEN
H A Dlri_ks_methods.F131 IF (lri_env%exact_1c_terms) THEN
H A Dqs_collocate_density.F520 … lri_coef, total_rho, basis_type, exact_1c_terms, pmat, atomlist) argument
527 LOGICAL, INTENT(IN) :: exact_1c_terms local
569 IF (exact_1c_terms) THEN
709 IF (exact_1c_terms) THEN
H A Dqs_core_hamiltonian.F513 IF (lri_env%exact_1c_terms) THEN
H A Dlri_environment_init.F79 l_val=lri_env%exact_1c_terms)
H A Dkg_correction.F393 IF (lri_env%exact_1c_terms) THEN
H A Dqs_ks_utils.F1416 IF (lri_env%exact_1c_terms) THEN
1492 IF (lri_env%exact_1c_terms) THEN
H A Dqs_environment.F774 e1terms = lri_env%exact_1c_terms
H A Dqs_linres_methods.F1286 IF (lri_env%exact_1c_terms) THEN