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Searched refs:integral_containers (Results 1 – 14 of 14) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dsemi_empirical_store_int_types.F49 POINTER :: integral_containers component
106 ALLOCATE (store_int_env%integral_containers(64))
111 ALLOCATE (store_int_env%integral_containers(i)%first)
112 store_int_env%integral_containers(i)%first%prev => NULL()
113 store_int_env%integral_containers(i)%first%next => NULL()
114 … store_int_env%integral_containers(i)%current => store_int_env%integral_containers(i)%first
115 store_int_env%integral_containers(i)%current%data = 0
116 store_int_env%integral_containers(i)%element_counter = 1
141 CALL hfx_init_container(store_int_env%integral_containers(i), &
144 DEALLOCATE (store_int_env%integral_containers(i)%first)
[all …]
H A Dhfx_energy_potential.F221 TYPE(hfx_container_type), DIMENSION(:), POINTER :: integral_containers, & local
936 integral_containers => actual_x_data%integral_containers(:, bin)
950 integral_containers => actual_x_data%integral_containers(:, bin)
954 CALL hfx_decompress_first_cache(i, integral_caches(i), integral_containers(i), &
1032 integral_containers => actual_x_data%integral_containers(:, 1)
1109 … integral_containers => x_data(irep, my_thread_id)%integral_containers(:, my_bin_id)
1492 integral_containers(nbits), &
2080 integral_containers => actual_x_data%integral_containers(:, bin)
2084 CALL hfx_flush_last_cache(i, integral_caches(i), integral_containers(i), &
2096 integral_containers => actual_x_data%integral_containers(:, bin)
[all …]
H A Dhfx_derivatives.F194 TYPE(hfx_container_type), DIMENSION(:), POINTER :: integral_containers local
754 integral_containers => actual_x_data%integral_containers_forces(:, bin)
768 integral_containers => actual_x_data%integral_containers_forces(:, bin)
772 CALL hfx_decompress_first_cache(i, integral_caches(i), integral_containers(i), &
853 integral_containers => actual_x_data%integral_containers_forces(:, 1)
1264 integral_containers(nbits), &
1371 integral_containers(nbits), &
1640 integral_containers => actual_x_data%integral_containers_forces(:, bin)
1644 CALL hfx_flush_last_cache(i, integral_caches(i), integral_containers(i), &
1656 integral_containers => actual_x_data%integral_containers_forces(:, bin)
[all …]
H A Dsemi_empirical_integrals.F129 store_int_env%integral_containers(nbits), &
168 store_int_env%integral_containers(nbits), &
297 store_int_env%integral_containers(nbits), &
336 store_int_env%integral_containers(nbits), &
H A Dhfx_types.F498 POINTER :: integral_containers component
2782 DO bin = 1, SIZE(x_data%integral_containers, 2)
2786 DEALLOCATE (x_data%integral_containers(i, bin)%first)
2789 DEALLOCATE (x_data%integral_containers)
2847 ALLOCATE (x_data%integral_containers(64, bin_size))
2854 ALLOCATE (x_data%integral_containers(i, bin)%first)
2855 x_data%integral_containers(i, bin)%first%prev => NULL()
2856 x_data%integral_containers(i, bin)%first%next => NULL()
2857 … x_data%integral_containers(i, bin)%current => x_data%integral_containers(i, bin)%first
2858 x_data%integral_containers(i, bin)%current%data = 0
[all …]
H A Dmp2.F181 TYPE(hfx_container_type), DIMENSION(:), POINTER :: integral_containers local
775 integral_containers => actual_x_data%integral_containers(:, bin)
778 …CALL hfx_init_container(integral_containers(i), actual_x_data%memory_parameter%actual_memory_usage…
H A Dmp2_cphf.F167 TYPE(hfx_container_type), DIMENSION(:), POINTER :: integral_containers local
359 integral_containers => actual_x_data%integral_containers(:, bin)
362 …CALL hfx_init_container(integral_containers(i), actual_x_data%memory_parameter%actual_memory_usage…
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dsemi_empirical_store_int_types.F49 POINTER :: integral_containers component
106 ALLOCATE (store_int_env%integral_containers(64))
111 ALLOCATE (store_int_env%integral_containers(i)%first)
112 store_int_env%integral_containers(i)%first%prev => NULL()
113 store_int_env%integral_containers(i)%first%next => NULL()
114 … store_int_env%integral_containers(i)%current => store_int_env%integral_containers(i)%first
115 store_int_env%integral_containers(i)%current%data = 0
116 store_int_env%integral_containers(i)%element_counter = 1
141 CALL hfx_init_container(store_int_env%integral_containers(i), &
144 DEALLOCATE (store_int_env%integral_containers(i)%first)
[all …]
H A Dhfx_energy_potential.F221 TYPE(hfx_container_type), DIMENSION(:), POINTER :: integral_containers, & local
936 integral_containers => actual_x_data%integral_containers(:, bin)
950 integral_containers => actual_x_data%integral_containers(:, bin)
954 CALL hfx_decompress_first_cache(i, integral_caches(i), integral_containers(i), &
1032 integral_containers => actual_x_data%integral_containers(:, 1)
1109 … integral_containers => x_data(irep, my_thread_id)%integral_containers(:, my_bin_id)
1492 integral_containers(nbits), &
2080 integral_containers => actual_x_data%integral_containers(:, bin)
2084 CALL hfx_flush_last_cache(i, integral_caches(i), integral_containers(i), &
2096 integral_containers => actual_x_data%integral_containers(:, bin)
[all …]
H A Dhfx_types.F380 POINTER :: integral_containers component
1962 DO bin = 1, SIZE(x_data%integral_containers, 2)
1966 DEALLOCATE (x_data%integral_containers(i, bin)%first)
1969 DEALLOCATE (x_data%integral_containers)
2027 ALLOCATE (x_data%integral_containers(64, bin_size))
2034 ALLOCATE (x_data%integral_containers(i, bin)%first)
2035 x_data%integral_containers(i, bin)%first%prev => NULL()
2036 x_data%integral_containers(i, bin)%first%next => NULL()
2037 … x_data%integral_containers(i, bin)%current => x_data%integral_containers(i, bin)%first
2038 x_data%integral_containers(i, bin)%current%data = 0
[all …]
H A Dhfx_derivatives.F191 TYPE(hfx_container_type), DIMENSION(:), POINTER :: integral_containers local
748 integral_containers => actual_x_data%integral_containers_forces(:, bin)
762 integral_containers => actual_x_data%integral_containers_forces(:, bin)
766 CALL hfx_decompress_first_cache(i, integral_caches(i), integral_containers(i), &
847 integral_containers => actual_x_data%integral_containers_forces(:, 1)
1256 integral_containers(nbits), &
1360 integral_containers(nbits), &
1626 integral_containers => actual_x_data%integral_containers_forces(:, bin)
1630 CALL hfx_flush_last_cache(i, integral_caches(i), integral_containers(i), &
1642 integral_containers => actual_x_data%integral_containers_forces(:, bin)
[all …]
H A Dsemi_empirical_integrals.F129 store_int_env%integral_containers(nbits), &
168 store_int_env%integral_containers(nbits), &
297 store_int_env%integral_containers(nbits), &
336 store_int_env%integral_containers(nbits), &
H A Dmp2.F185 TYPE(hfx_container_type), DIMENSION(:), POINTER :: integral_containers local
776 integral_containers => actual_x_data%integral_containers(:, bin)
779 …CALL hfx_init_container(integral_containers(i), actual_x_data%memory_parameter%actual_memory_usage…
H A Dmp2_cphf.F167 TYPE(hfx_container_type), DIMENSION(:), POINTER :: integral_containers local
359 integral_containers => actual_x_data%integral_containers(:, bin)
362 …CALL hfx_init_container(integral_containers(i), actual_x_data%memory_parameter%actual_memory_usage…