/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_rho_methods.F | 156 rho_ao_kp=rho_ao_kp, & 173 IF (ASSOCIATED(rho_ao_kp)) & 177 CALL qs_rho_set(rho, rho_ao_kp=rho_ao_kp) 410 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp) 427 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp) 429 rho_ao => rho_ao_kp(ispin, :) 442 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp) 446 rho_ao => rho_ao_kp(ispin, :) 457 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp) 459 rho_ao => rho_ao_kp(ispin, :) [all …]
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H A D | qs_wf_history_methods.F | 260 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp) 261 CPASSERT(ASSOCIATED(rho_ao_kp)) 575 CPASSERT(ASSOCIATED(t0_state%rho_ao_kp)) 576 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp) 579 IF (img > SIZE(rho_ao_kp, 2)) THEN 625 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp) 715 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp) 716 DO ispin = 1, SIZE(rho_ao_kp, 1) 717 DO img = 1, SIZE(rho_ao_kp, 2) 722 … CALL dbcsr_add(rho_ao_kp(ispin, img)%matrix, t1_state%rho_ao_kp(ispin, img)%matrix, & [all …]
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H A D | qs_scf_loop_utils.F | 428 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local 430 NULLIFY (rho_ao_kp) 432 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp) 442 CALL self_consistency_check(rho_ao_kp, scf_env%p_delta, para_env, scf_env%p_mix_new, & 558 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local 560 NULLIFY (rho_ao_kp) 563 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp) 568 rho_ao_kp, para_env, scf_env%iter_delta, & 573 CALL dbcsr_get_info(rho_ao_kp(ispin, ic)%matrix, name=name) ! keep the name 574 … CALL dbcsr_copy(rho_ao_kp(ispin, ic)%matrix, scf_env%p_mix_new(ispin, ic)%matrix, name=name) [all …]
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H A D | qs_rho_types.F | 257 SUBROUTINE qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_r, drho_r, & argument 265 POINTER :: rho_ao_kp local 281 IF (PRESENT(rho_ao_kp)) rho_ao_kp => get_2d_pointer(rho_struct%rho_ao) 329 SUBROUTINE qs_rho_set(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_r, drho_r, & argument 337 POINTER :: rho_ao_kp local 353 IF (PRESENT(rho_ao_kp)) CALL set_2d_pointer(rho_struct%rho_ao, rho_ao_kp)
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H A D | qs_gspace_mixing.F | 104 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, rho_g=rho_g, rho_r=rho_r, tot_rho_r=tot_rho_r) 240 NULLIFY (cc_new, dft_control, rho_ao_kp, rho_atom, rho_g) 243 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, rho_g=rho_g) 265 DO ic = 1, SIZE(rho_ao_kp, 2) 266 CALL cp_sm_mix(m1=rho_ao_kp(ispin, ic)%matrix, & 342 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, rho_g=rho_g) 413 DO ic = 1, SIZE(rho_ao_kp, 2) 489 DO ic = 1, SIZE(rho_ao_kp, 2) 600 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, rho_g=rho_g) 644 DO ic = 1, SIZE(rho_ao_kp, 2) [all …]
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H A D | qs_wf_history_types.F | 62 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp component 148 IF (ASSOCIATED(snapshot%rho_ao_kp)) THEN 149 CALL dbcsr_deallocate_matrix_set(snapshot%rho_ao_kp)
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H A D | qs_scf.F | 332 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local 350 scf_section, para_env, results, kpoints, pw_env, rho_ao_kp) 377 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp) 506 DO ic = 1, SIZE(rho_ao_kp, 2) 1168 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local 1220 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp) 1221 p_rmpv => rho_ao_kp(:, 1) 1365 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local 1376 NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, & 1426 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp) [all …]
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H A D | qs_basis_gradient.F | 285 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp, rho_ao_kp local 315 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp) 321 CALL calculate_density_matrix(mos(ispin)%mo_set, rho_ao_kp(ispin, 1)%matrix)
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H A D | xas_tp_scf.F | 155 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local 165 NULLIFY (xas_control, matrix_s, matrix_ks, para_env, rho_ao_kp) 203 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp) 278 … scf_env%mixing_store, rho_ao_kp, para_env, scf_env%iter_delta, scf_env%iter_count, & 283 CALL self_consistency_check(rho_ao_kp, scf_env%p_delta, para_env, scf_env%p_mix_new, & 344 CALL dbcsr_copy(rho_ao_kp(ispin, 1)%matrix, scf_env%p_mix_new(ispin, 1)%matrix)
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H A D | qs_local_properties.F | 96 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s, matrix_w, rho_ao_kp local 222 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp) 223 CALL calculate_ptrace(matrix_ks, rho_ao_kp, eband, nspins)
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H A D | qs_scf_post_tb.F | 213 CALL qs_rho_get(rho, rho_ao_kp=matrix_p) 1063 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local 1087 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, & 1090 rho_ao => rho_ao_kp(ispin, :) 1210 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local 1254 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, & 1257 rho_ao => rho_ao_kp(ispin, :) 1407 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local 1424 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, & 1427 rho_ao => rho_ao_kp(ispin, :)
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H A D | negf_env_types.F | 405 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp, rho_ao_kp local 423 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp) 522 matrix_kp=rho_ao_kp(ispin, :), & 563 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp, rho_ao_kp local 579 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp) 677 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=rho_ao_kp(ispin, 1)%matrix, & 683 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=rho_ao_kp(ispin, 1)%matrix, &
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_rho_methods.F | 159 rho_ao_kp=rho_ao_kp, & 176 IF (ASSOCIATED(rho_ao_kp)) & 180 CALL qs_rho_set(rho, rho_ao_kp=rho_ao_kp) 418 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp) 435 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp) 437 rho_ao => rho_ao_kp(ispin, :) 450 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp) 454 rho_ao => rho_ao_kp(ispin, :) 465 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp) 467 rho_ao => rho_ao_kp(ispin, :) [all …]
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H A D | qs_wf_history_methods.F | 260 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp) 261 CPASSERT(ASSOCIATED(rho_ao_kp)) 575 CPASSERT(ASSOCIATED(t0_state%rho_ao_kp)) 576 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp) 579 IF (img > SIZE(rho_ao_kp, 2)) THEN 625 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp) 715 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp) 716 DO ispin = 1, SIZE(rho_ao_kp, 1) 717 DO img = 1, SIZE(rho_ao_kp, 2) 722 … CALL dbcsr_add(rho_ao_kp(ispin, img)%matrix, t1_state%rho_ao_kp(ispin, img)%matrix, & [all …]
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H A D | qs_scf_loop_utils.F | 462 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local 464 NULLIFY (rho_ao_kp) 466 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp) 476 CALL self_consistency_check(rho_ao_kp, scf_env%p_delta, para_env, scf_env%p_mix_new, & 592 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local 594 NULLIFY (rho_ao_kp) 597 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp) 602 rho_ao_kp, para_env, scf_env%iter_delta, & 607 CALL dbcsr_get_info(rho_ao_kp(ispin, ic)%matrix, name=name) ! keep the name 608 … CALL dbcsr_copy(rho_ao_kp(ispin, ic)%matrix, scf_env%p_mix_new(ispin, ic)%matrix, name=name) [all …]
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H A D | qs_rho_types.F | 257 SUBROUTINE qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_r, drho_r, & argument 265 POINTER :: rho_ao_kp local 281 IF (PRESENT(rho_ao_kp)) rho_ao_kp => get_2d_pointer(rho_struct%rho_ao) 329 SUBROUTINE qs_rho_set(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_r, drho_r, & argument 337 POINTER :: rho_ao_kp local 353 IF (PRESENT(rho_ao_kp)) CALL set_2d_pointer(rho_struct%rho_ao, rho_ao_kp)
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H A D | qs_gspace_mixing.F | 104 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, rho_g=rho_g, rho_r=rho_r, tot_rho_r=tot_rho_r) 240 NULLIFY (cc_new, dft_control, rho_ao_kp, rho_atom, rho_g) 243 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, rho_g=rho_g) 265 DO ic = 1, SIZE(rho_ao_kp, 2) 266 CALL cp_sm_mix(m1=rho_ao_kp(ispin, ic)%matrix, & 342 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, rho_g=rho_g) 413 DO ic = 1, SIZE(rho_ao_kp, 2) 489 DO ic = 1, SIZE(rho_ao_kp, 2) 600 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, rho_g=rho_g) 644 DO ic = 1, SIZE(rho_ao_kp, 2) [all …]
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H A D | qs_wf_history_types.F | 62 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp component 148 IF (ASSOCIATED(snapshot%rho_ao_kp)) THEN 149 CALL dbcsr_deallocate_matrix_set(snapshot%rho_ao_kp)
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H A D | qs_scf.F | 334 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local 379 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp) 528 DO ic = 1, SIZE(rho_ao_kp, 2) 1202 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local 1211 NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, mos_stashed, & 1254 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp) 1255 p_rmpv => rho_ao_kp(:, 1) 1399 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local 1410 NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, & 1460 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp) [all …]
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H A D | qs_basis_gradient.F | 285 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp, rho_ao_kp local 315 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp) 321 CALL calculate_density_matrix(mos(ispin)%mo_set, rho_ao_kp(ispin, 1)%matrix)
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H A D | xas_tp_scf.F | 155 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local 165 NULLIFY (xas_control, matrix_s, matrix_ks, para_env, rho_ao_kp) 203 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp) 278 … scf_env%mixing_store, rho_ao_kp, para_env, scf_env%iter_delta, scf_env%iter_count, & 283 CALL self_consistency_check(rho_ao_kp, scf_env%p_delta, para_env, scf_env%p_mix_new, & 344 CALL dbcsr_copy(rho_ao_kp(ispin, 1)%matrix, scf_env%p_mix_new(ispin, 1)%matrix)
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H A D | qs_local_properties.F | 96 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s, matrix_w, rho_ao_kp local 227 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp) 228 CALL calculate_ptrace(matrix_ks, rho_ao_kp, eband, nspins)
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H A D | qs_scf_post_tb.F | 220 CALL qs_rho_get(rho, rho_ao_kp=matrix_p) 1086 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local 1110 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, & 1113 rho_ao => rho_ao_kp(ispin, :) 1233 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local 1277 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, & 1280 rho_ao => rho_ao_kp(ispin, :) 1430 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local 1447 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, & 1450 rho_ao => rho_ao_kp(ispin, :)
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H A D | negf_env_types.F | 405 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp, rho_ao_kp local 423 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp) 522 matrix_kp=rho_ao_kp(ispin, :), & 563 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp, rho_ao_kp local 579 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp) 677 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=rho_ao_kp(ispin, 1)%matrix, & 683 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=rho_ao_kp(ispin, 1)%matrix, &
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H A D | qs_mixing_utils.F | 526 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp local 531 NULLIFY (g2, g_vec, rho_ao_kp, rho_g) 532 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, rho_g=rho_g) 536 nimg = SIZE(rho_ao_kp, 2) 611 … CALL dbcsr_copy(mixing_store%rho_ao_in(ispin, ib)%matrix, rho_ao_kp(ispin, ib)%matrix)
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