| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_initial_guess.F | 233 p_rmpv => rho_ao_kp(:, 1)
440 CALL do_mom_guess(nspin, mo_array, scf_control, p_rmpv)
789 CALL dbcsr_iterator_start(iter, p_rmpv(ispin)%matrix)
806 checksum = dbcsr_checksum(p_rmpv(ispin)%matrix)
807 occ = dbcsr_get_occupation(p_rmpv(ispin)%matrix)
812 checksum = dbcsr_checksum(p_rmpv(ispin)%matrix)
813 occ = dbcsr_get_occupation(p_rmpv(ispin)%matrix)
818 CALL dbcsr_scale(p_rmpv(ispin)%matrix, rscale)
821 checksum = dbcsr_checksum(p_rmpv(ispin)%matrix)
822 occ = dbcsr_get_occupation(p_rmpv(ispin)%matrix)
[all …]
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| H A D | qs_mom_methods.F | 240 SUBROUTINE do_mom_guess(nspins, mos, scf_control, p_rmpv) argument
244 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv local
328 CALL calculate_density_matrix(mos(ispin)%mo_set, p_rmpv(ispin)%matrix)
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| H A D | qs_scf.F | 1201 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv local
1211 NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, mos_stashed, &
1255 p_rmpv => rho_ao_kp(:, 1)
1326 p_rmpv(ispin)%matrix)
1398 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv local
1410 NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, &
1461 p_rmpv => rho_ao_kp(:, 1)
1599 p_rmpv(ispin)%matrix)
1626 p_rmpv(ispin)%matrix)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_initial_guess.F | 219 p_rmpv => rho_ao_kp(:, 1)
389 CALL do_mom_guess(nspin, mo_array, scf_control, p_rmpv)
701 CALL dbcsr_iterator_start(iter, p_rmpv(ispin)%matrix)
718 checksum = dbcsr_checksum(p_rmpv(ispin)%matrix)
719 occ = dbcsr_get_occupation(p_rmpv(ispin)%matrix)
724 checksum = dbcsr_checksum(p_rmpv(ispin)%matrix)
725 occ = dbcsr_get_occupation(p_rmpv(ispin)%matrix)
730 CALL dbcsr_scale(p_rmpv(ispin)%matrix, rscale)
733 checksum = dbcsr_checksum(p_rmpv(ispin)%matrix)
734 occ = dbcsr_get_occupation(p_rmpv(ispin)%matrix)
[all …]
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| H A D | qs_mom_methods.F | 240 SUBROUTINE do_mom_guess(nspins, mos, scf_control, p_rmpv) argument
244 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv local
328 CALL calculate_density_matrix(mos(ispin)%mo_set, p_rmpv(ispin)%matrix)
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| H A D | qs_scf.F | 1167 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv local
1177 NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, mos_stashed, &
1221 p_rmpv => rho_ao_kp(:, 1)
1292 p_rmpv(ispin)%matrix)
1364 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv local
1376 NULLIFY (energy, gradient, p_rmpv, rho_ao_kp, mos, rho, &
1427 p_rmpv => rho_ao_kp(:, 1)
1565 p_rmpv(ispin)%matrix)
1592 p_rmpv(ispin)%matrix)
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/emd/ |
| H A D | rt_propagation_utils.F | 237 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv, rho_new, rho_old local
267 CALL qs_rho_get(rho_struct, rho_ao=p_rmpv)
274 CALL calculate_density_matrix(mo_array(ispin)%mo_set, p_rmpv(ispin)%matrix)
332 p_rmpv(ispin)%matrix)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/emd/ |
| H A D | rt_propagation_utils.F | 237 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv, rho_new, rho_old local
267 CALL qs_rho_get(rho_struct, rho_ao=p_rmpv)
274 CALL calculate_density_matrix(mo_array(ispin)%mo_set, p_rmpv(ispin)%matrix)
332 p_rmpv(ispin)%matrix)
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