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/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_dftb_matrices.F669 SUBROUTINE build_dftb_overlap(qs_env, nderivative, matrix_s) argument
782 IF (nderivative .GT. 0) THEN
800 IF (nderivative .GE. 1) THEN
825 IF (nderivative .GT. 1) THEN
833 IF (nderivative .GT. 1) THEN
925 IF (nderivative == 0) nmat = 1
926 IF (nderivative == 1) nmat = 4
927 IF (nderivative == 2) nmat = 10
1015 IF (nderivative == 0) nmat = 1
1016 IF (nderivative == 1) nmat = 4
[all …]
H A Dri_environment_methods.F151 CALL build_overlap_matrix(ks_env=ks_env, matrix_s=lri_env%ob_smat, nderivative=0, &
157 CALL build_overlap_matrix(ks_env=ks_env, matrix_s=lri_env%ob_smat, nderivative=0, &
161 CALL build_overlap_matrix(ks_env=ks_env, matrix_s=lri_env%ri_smat, nderivative=0, &
208 CALL build_overlap_matrix(ks_env=ks_env, matrix_s=lri_env%ri_smat, nderivative=0, &
H A Dqs_overlap.F116 … nderivative, basis_type_a, basis_type_b, sab_nl, calculate_forces, & argument
125 INTEGER, INTENT(IN), OPTIONAL :: nderivative local
204 IF (PRESENT(nderivative)) THEN
205 nder = nderivative
H A Dqs_core_hamiltonian.F276 CALL build_overlap_matrix(ks_env, nderivative=nders, matrixkp_s=matrix_s, &
306 CALL build_overlap_matrix(ks_env, nderivative=nders, matrixkp_s=matrix_s, &
H A Dqmmm_tb_methods.F658 CALL build_overlap_matrix(ks_env, matrix_s, nderivative=1, &
902 CALL build_overlap_matrix(ks_env, matrix_s, nderivative=1, &
H A Dkg_energy_corrections.F259 CALL build_overlap_matrix(ks_env, nderivative=nder, matrixkp_s=ec_env%matrix_s, &
H A Dse_core_matrix.F145 CALL build_overlap_matrix(ks_env, nderivative=1, matrix_s=matrix_s, &
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_dftb_matrices.F669 SUBROUTINE build_dftb_overlap(qs_env, nderivative, matrix_s) argument
782 IF (nderivative .GT. 0) THEN
800 IF (nderivative .GE. 1) THEN
825 IF (nderivative .GT. 1) THEN
833 IF (nderivative .GT. 1) THEN
925 IF (nderivative == 0) nmat = 1
926 IF (nderivative == 1) nmat = 4
927 IF (nderivative == 2) nmat = 10
1015 IF (nderivative == 0) nmat = 1
1016 IF (nderivative == 1) nmat = 4
[all …]
H A Dqs_overlap.F116 … nderivative, basis_type_a, basis_type_b, sab_nl, calculate_forces, & argument
125 INTEGER, INTENT(IN), OPTIONAL :: nderivative local
140 CALL build_overlap_matrix_low(ks_env, matrix_s, matrixkp_s, matrix_name, nderivative, &
162 SUBROUTINE build_overlap_matrix_low(ks_env, matrix_s, matrixkp_s, matrix_name, nderivative, & argument
172 INTEGER, INTENT(IN), OPTIONAL :: nderivative local
250 IF (PRESENT(nderivative)) THEN
251 nder = nderivative
H A Dri_environment_methods.F151 CALL build_overlap_matrix(ks_env=ks_env, matrix_s=lri_env%ob_smat, nderivative=0, &
157 CALL build_overlap_matrix(ks_env=ks_env, matrix_s=lri_env%ob_smat, nderivative=0, &
161 CALL build_overlap_matrix(ks_env=ks_env, matrix_s=lri_env%ri_smat, nderivative=0, &
208 CALL build_overlap_matrix(ks_env=ks_env, matrix_s=lri_env%ri_smat, nderivative=0, &
H A Dqs_core_hamiltonian.F276 CALL build_overlap_matrix(ks_env, nderivative=nders, matrixkp_s=matrix_s, &
304 CALL build_overlap_matrix(ks_env, nderivative=nders, matrixkp_s=matrix_s, &
H A Dqmmm_tb_methods.F658 CALL build_overlap_matrix(ks_env, matrix_s, nderivative=1, &
902 CALL build_overlap_matrix(ks_env, matrix_s, nderivative=1, &
H A Dse_core_matrix.F145 CALL build_overlap_matrix(ks_env, nderivative=1, matrix_s=matrix_s, &
/dports/math/cadabra2/cadabra2-2.3.6.8/examples/
H A Dref_derivatives.cnb39 …"source" : "Derivative objects can be used in various ways. You can just write the\nderivative sym…
43 …"source" : "Derivative objects can be used in various ways. You can just write the\nderivative sym…
159 …"source" : "(in which case the first line is, for the purpose of using the\nderivative operator, a…
163 …"source" : "(in which case the first line is, for the purpose of using the\nderivative operator, a…
H A Dexterior.cnb203 …by using the \\prop{ExteriorDerivative} property. Applying an exterior\nderivative twice produces …
207 …by using the \\prop{ExteriorDerivative} property. Applying an exterior\nderivative twice produces …
/dports/math/cadabra2/cadabra2-2.3.6.8/core/properties/
H A DDerivative.cnb117 …C)| \nand hence the algorithm does not know that \\verb|D(A B C)| is a\nderivative acting on the p…
121 …C)| \nand hence the algorithm does not know that \\verb|D(A B C)| is a\nderivative acting on the p…
H A DPartialDerivative.cnb171 …ful to specify what is the implicit coordinate with respect to which a\nderivative acts. For insta…
175 …ful to specify what is the implicit coordinate with respect to which a\nderivative acts. For insta…
/dports/math/cadabra2/cadabra2-2.3.6.8/core/algorithms/
H A Dintegrate_by_parts.cnb83 …o{integrate_by_parts} only does the formal manipulation of moving the \nderivative around. If you …
87 …o{integrate_by_parts} only does the formal manipulation of moving the \nderivative around. If you …
H A Dunwrap.cnb318 …n of\n\\prop{Derivative} operators. If you want objects to stay inside\nderivative operators you h…
322 …n of\n\\prop{Derivative} operators. If you want objects to stay inside\nderivative operators you h…
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/emd/
H A Drt_propagation_utils.F139 CALL build_overlap_matrix(ks_env, nderivative=nder, matrix_s=s_derivs, &
/dports/science/cp2k-data/cp2k-7.1.0/src/emd/
H A Drt_propagation_utils.F139 CALL build_overlap_matrix(ks_env, nderivative=nder, matrix_s=s_derivs, &
/dports/textproc/weka/weka-3-8-5/data/
H A DReutersCorn-train.arff1317 …ll provide for\nthe civil settlement, 750,000 dlrs will go to settle a\nderivative lawsuit.\n F…
H A DReutersGrain-train.arff1317 …ll provide for\nthe civil settlement, 750,000 dlrs will go to settle a\nderivative lawsuit.\n F…