/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | lri_environment_methods.F | 230 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
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H A D | auto_basis.F | 209 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
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H A D | lri_environment_types.F | 306 LOGICAL :: exact_1c_terms component 698 e1c = lri_env%exact_1c_terms 998 IF (.NOT. lri_env%exact_1c_terms) THEN
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H A D | lri_ks_methods.F | 131 IF (lri_env%exact_1c_terms) THEN
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H A D | kg_correction.F | 300 IF (lri_env%exact_1c_terms) THEN
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H A D | qs_core_hamiltonian.F | 515 IF (lri_env%exact_1c_terms) THEN
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H A D | lri_environment_init.F | 79 l_val=lri_env%exact_1c_terms)
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H A D | qs_ks_utils.F | 1408 IF (lri_env%exact_1c_terms) THEN 1484 IF (lri_env%exact_1c_terms) THEN
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H A D | qs_collocate_density.F | 544 … 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
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H A D | qs_environment.F | 754 e1terms = lri_env%exact_1c_terms
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H A D | qs_linres_methods.F | 1271 IF (lri_env%exact_1c_terms) THEN
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | lri_environment_methods.F | 230 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
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H A D | auto_basis.F | 223 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
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H A D | lri_environment_types.F | 306 LOGICAL :: exact_1c_terms component 683 e1c = lri_env%exact_1c_terms 983 IF (.NOT. lri_env%exact_1c_terms) THEN
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H A D | lri_ks_methods.F | 131 IF (lri_env%exact_1c_terms) THEN
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H A D | qs_collocate_density.F | 520 … 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
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H A D | qs_core_hamiltonian.F | 513 IF (lri_env%exact_1c_terms) THEN
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H A D | lri_environment_init.F | 79 l_val=lri_env%exact_1c_terms)
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H A D | kg_correction.F | 393 IF (lri_env%exact_1c_terms) THEN
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H A D | qs_ks_utils.F | 1416 IF (lri_env%exact_1c_terms) THEN 1492 IF (lri_env%exact_1c_terms) THEN
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H A D | qs_environment.F | 774 e1terms = lri_env%exact_1c_terms
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H A D | qs_linres_methods.F | 1286 IF (lri_env%exact_1c_terms) THEN
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