/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_energy_window.F | 101 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct, window_fm_struct local 156 CALL cp_fm_create(P_window_fm, ao_ao_fmstruct) 157 CALL cp_fm_create(matrix_ks_fm, ao_ao_fmstruct) 158 CALL cp_fm_create(rho_ao_ortho_fm, ao_ao_fmstruct) 159 CALL cp_fm_create(S_minus_half_fm, ao_ao_fmstruct) 160 CALL cp_fm_create(eigenvectors, ao_ao_fmstruct) 161 CALL cp_fm_create(eigenvectors_nonorth, ao_ao_fmstruct) 228 CALL cp_fm_create(tmp_fm, ao_ao_fmstruct) 230 CALL cp_fm_create(P_eigenvectors, ao_ao_fmstruct) 233 CALL cp_fm_create(window_eigenvectors, ao_ao_fmstruct) [all …]
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H A D | qs_energy_matrix_w.F | 71 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct local 103 CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, nrow_global=nao, ncol_global=nao, & 109 CALL cp_fm_create(fmwork(is)%matrix, matrix_struct=ao_ao_fmstruct) 111 CALL cp_fm_struct_release(ao_ao_fmstruct)
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H A D | qs_scf_initialization.F | 433 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct, ao_mo_fmstruct local 442 NULLIFY (ao_mo_fm_pools, ao_mo_fmstruct, ao_ao_fmstruct, dft_control, matrix_s, mos) 456 CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, & 472 matrix_struct=ao_ao_fmstruct, & 482 matrix_struct=ao_ao_fmstruct, & 501 matrix_struct=ao_ao_fmstruct, & 508 matrix_struct=ao_ao_fmstruct, & 518 matrix_struct=ao_ao_fmstruct, & 524 matrix_struct=ao_ao_fmstruct, & 537 matrix_struct=ao_ao_fmstruct, & [all …]
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H A D | qs_energy_utils.F | 95 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct local 127 CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, nrow_global=nao, ncol_global=nao, & 133 CALL cp_fm_create(fmwork(is)%matrix, matrix_struct=ao_ao_fmstruct) 135 CALL cp_fm_struct_release(ao_ao_fmstruct)
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H A D | rt_propagation_types.F | 109 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct component 189 CALL cp_fm_struct_create(fmstruct=rtp%ao_ao_fmstruct, & 426 IF (.NOT. rtp%linear_scaling) CALL cp_fm_struct_release(rtp%ao_ao_fmstruct)
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H A D | qs_scf_post_tb.F | 766 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct, ao_lumo_struct local 784 CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, nrow_global=nao, ncol_global=nao, & 786 CALL cp_fm_create(S_tmp, matrix_struct=ao_ao_fmstruct) 787 CALL cp_fm_create(KS_tmp, matrix_struct=ao_ao_fmstruct) 788 CALL cp_fm_create(MO_tmp, matrix_struct=ao_ao_fmstruct) 789 CALL cp_fm_create(work, matrix_struct=ao_ao_fmstruct) 823 CALL cp_fm_struct_release(ao_ao_fmstruct)
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H A D | qs_scf_post_gpw.F | 1425 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct local 1443 CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, & 1446 CALL cp_fm_create(fm_s, matrix_struct=ao_ao_fmstruct, & 1448 CALL cp_fm_create(fm_work, matrix_struct=ao_ao_fmstruct, & 1450 CALL cp_fm_struct_release(ao_ao_fmstruct)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_energy_window.F | 101 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct, window_fm_struct local 156 CALL cp_fm_create(P_window_fm, ao_ao_fmstruct) 157 CALL cp_fm_create(matrix_ks_fm, ao_ao_fmstruct) 158 CALL cp_fm_create(rho_ao_ortho_fm, ao_ao_fmstruct) 159 CALL cp_fm_create(S_minus_half_fm, ao_ao_fmstruct) 160 CALL cp_fm_create(eigenvectors, ao_ao_fmstruct) 161 CALL cp_fm_create(eigenvectors_nonorth, ao_ao_fmstruct) 228 CALL cp_fm_create(tmp_fm, ao_ao_fmstruct) 230 CALL cp_fm_create(P_eigenvectors, ao_ao_fmstruct) 233 CALL cp_fm_create(window_eigenvectors, ao_ao_fmstruct) [all …]
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H A D | qs_energy_matrix_w.F | 71 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct local 103 CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, nrow_global=nao, ncol_global=nao, & 109 CALL cp_fm_create(fmwork(is)%matrix, matrix_struct=ao_ao_fmstruct) 111 CALL cp_fm_struct_release(ao_ao_fmstruct)
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H A D | qs_scf_initialization.F | 433 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct, ao_mo_fmstruct local 442 NULLIFY (ao_mo_fm_pools, ao_mo_fmstruct, ao_ao_fmstruct, dft_control, matrix_s, mos) 456 CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, & 472 matrix_struct=ao_ao_fmstruct, & 482 matrix_struct=ao_ao_fmstruct, & 501 matrix_struct=ao_ao_fmstruct, & 508 matrix_struct=ao_ao_fmstruct, & 518 matrix_struct=ao_ao_fmstruct, & 524 matrix_struct=ao_ao_fmstruct, & 537 matrix_struct=ao_ao_fmstruct, & [all …]
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H A D | qs_energy_utils.F | 95 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct local 127 CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, nrow_global=nao, ncol_global=nao, & 133 CALL cp_fm_create(fmwork(is)%matrix, matrix_struct=ao_ao_fmstruct) 135 CALL cp_fm_struct_release(ao_ao_fmstruct)
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H A D | rt_propagation_types.F | 109 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct component 189 CALL cp_fm_struct_create(fmstruct=rtp%ao_ao_fmstruct, & 426 IF (.NOT. rtp%linear_scaling) CALL cp_fm_struct_release(rtp%ao_ao_fmstruct)
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H A D | qs_scf_post_tb.F | 789 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct, ao_lumo_struct local 807 CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, nrow_global=nao, ncol_global=nao, & 809 CALL cp_fm_create(S_tmp, matrix_struct=ao_ao_fmstruct) 810 CALL cp_fm_create(KS_tmp, matrix_struct=ao_ao_fmstruct) 811 CALL cp_fm_create(MO_tmp, matrix_struct=ao_ao_fmstruct) 812 CALL cp_fm_create(work, matrix_struct=ao_ao_fmstruct) 846 CALL cp_fm_struct_release(ao_ao_fmstruct)
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H A D | qs_scf_post_gpw.F | 1469 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct local 1487 CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, & 1490 CALL cp_fm_create(fm_s, matrix_struct=ao_ao_fmstruct, & 1492 CALL cp_fm_create(fm_work, matrix_struct=ao_ao_fmstruct, & 1494 CALL cp_fm_struct_release(ao_ao_fmstruct)
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/dports/science/cp2k-data/cp2k-7.1.0/src/emd/ |
H A D | rt_propagator_init.F | 208 matrix_struct=rtp%ao_ao_fmstruct, & 213 matrix_struct=rtp%ao_ao_fmstruct, & 217 matrix_struct=rtp%ao_ao_fmstruct, & 221 matrix_struct=rtp%ao_ao_fmstruct, & 225 matrix_struct=rtp%ao_ao_fmstruct, & 236 matrix_struct=rtp%ao_ao_fmstruct, & 240 matrix_struct=rtp%ao_ao_fmstruct, &
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H A D | rt_delta_pulse.F | 116 CALL cp_fm_create(S_chol, matrix_struct=rtp%ao_ao_fmstruct, name="S_chol") 117 CALL cp_fm_create(S_inv_fm, matrix_struct=rtp%ao_ao_fmstruct, name="S_inv_fm") 118 CALL cp_fm_create(tmpS, matrix_struct=rtp%ao_ao_fmstruct) 306 CALL cp_fm_create(S_inv_fm, matrix_struct=rtp%ao_ao_fmstruct, name="tmp_mat") 308 CALL cp_fm_create(tmp, matrix_struct=rtp%ao_ao_fmstruct, name="tmp_mat")
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H A D | rt_make_propagators.F | 231 matrix_struct=rtp%ao_ao_fmstruct, & 356 matrix_struct=rtp%ao_ao_fmstruct, & 360 matrix_struct=rtp%ao_ao_fmstruct, &
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H A D | rt_propagation_methods.F | 479 CALL cp_dbcsr_cholesky_decompose(S_inv, para_env=rtp%ao_ao_fmstruct%para_env, & 480 blacs_env=rtp%ao_ao_fmstruct%context) 481 CALL cp_dbcsr_cholesky_invert(S_inv, para_env=rtp%ao_ao_fmstruct%para_env, & 482 blacs_env=rtp%ao_ao_fmstruct%context, upper_to_full=.TRUE.)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/emd/ |
H A D | rt_propagator_init.F | 208 matrix_struct=rtp%ao_ao_fmstruct, & 213 matrix_struct=rtp%ao_ao_fmstruct, & 217 matrix_struct=rtp%ao_ao_fmstruct, & 221 matrix_struct=rtp%ao_ao_fmstruct, & 225 matrix_struct=rtp%ao_ao_fmstruct, & 236 matrix_struct=rtp%ao_ao_fmstruct, & 240 matrix_struct=rtp%ao_ao_fmstruct, &
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H A D | rt_delta_pulse.F | 132 CALL cp_fm_create(S_chol, matrix_struct=rtp%ao_ao_fmstruct, name="S_chol") 133 CALL cp_fm_create(S_inv_fm, matrix_struct=rtp%ao_ao_fmstruct, name="S_inv_fm") 134 CALL cp_fm_create(tmpS, matrix_struct=rtp%ao_ao_fmstruct) 351 CALL cp_fm_create(S_inv_fm, matrix_struct=rtp%ao_ao_fmstruct, name="tmp_mat") 353 CALL cp_fm_create(tmp, matrix_struct=rtp%ao_ao_fmstruct, name="tmp_mat")
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H A D | rt_make_propagators.F | 231 matrix_struct=rtp%ao_ao_fmstruct, & 356 matrix_struct=rtp%ao_ao_fmstruct, & 360 matrix_struct=rtp%ao_ao_fmstruct, &
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H A D | rt_propagation_methods.F | 479 CALL cp_dbcsr_cholesky_decompose(S_inv, para_env=rtp%ao_ao_fmstruct%para_env, & 480 blacs_env=rtp%ao_ao_fmstruct%context) 481 CALL cp_dbcsr_cholesky_invert(S_inv, para_env=rtp%ao_ao_fmstruct%para_env, & 482 blacs_env=rtp%ao_ao_fmstruct%context, upper_to_full=.TRUE.)
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