| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | mp2_direct_method.F | 117 handle, i, i_list_ij, i_list_kl, i_set_list_ij, i_set_list_ij_start, i_set_list_ij_stop, & local
422 DO i_list_kl = 1, list_kl%n_element
424 katom = list_kl%elements(i_list_kl)%pair(1)
425 latom = list_kl%elements(i_list_kl)%pair(2)
427 i_set_list_kl_start = list_kl%elements(i_list_kl)%set_bounds(1)
428 i_set_list_kl_stop = list_kl%elements(i_list_kl)%set_bounds(2)
429 kkind = list_kl%elements(i_list_kl)%kind_pair(1)
430 lkind = list_kl%elements(i_list_kl)%kind_pair(2)
431 rc = list_kl%elements(i_list_kl)%r1
432 rd = list_kl%elements(i_list_kl)%r2
[all …]
|
| H A D | mp2_ri_libint.F | 435 INTEGER :: counter_L_blocks, handle, i, i_list_kl, i_set_list_kl, i_set_list_kl_start, & local
792 DO i_list_kl = 1, list_kl%n_element
794 katom = list_kl%elements(i_list_kl)%pair(1)
795 latom = list_kl%elements(i_list_kl)%pair(2)
797 i_set_list_kl_start = list_kl%elements(i_list_kl)%set_bounds(1)
798 i_set_list_kl_stop = list_kl%elements(i_list_kl)%set_bounds(2)
799 kkind = list_kl%elements(i_list_kl)%kind_pair(1)
800 lkind = list_kl%elements(i_list_kl)%kind_pair(2)
801 rc = list_kl%elements(i_list_kl)%r1
802 rd = list_kl%elements(i_list_kl)%r2
|
| H A D | hfx_derivatives.F | 132 i_list_ij, i_list_kl, i_set_list_ij, i_set_list_ij_start, i_set_list_ij_stop, & local
992 DO i_list_kl = 1, list_kl%n_element
993 katom = list_kl%elements(i_list_kl)%pair(1)
994 latom = list_kl%elements(i_list_kl)%pair(2)
1001 i_set_list_kl_start = list_kl%elements(i_list_kl)%set_bounds(1)
1002 i_set_list_kl_stop = list_kl%elements(i_list_kl)%set_bounds(2)
1003 kkind = list_kl%elements(i_list_kl)%kind_pair(1)
1004 lkind = list_kl%elements(i_list_kl)%kind_pair(2)
1005 rc = list_kl%elements(i_list_kl)%r1
1006 rd = list_kl%elements(i_list_kl)%r2
[all …]
|
| H A D | hfx_energy_potential.F | 157 handle_getP, handle_load, handle_main, i, i_list_ij, i_list_kl, i_set_list_ij, & local
1213 DO i_list_kl = 1, list_kl%n_element
1214 katom = list_kl%elements(i_list_kl)%pair(1)
1215 latom = list_kl%elements(i_list_kl)%pair(2)
1219 i_set_list_kl_start = list_kl%elements(i_list_kl)%set_bounds(1)
1220 i_set_list_kl_stop = list_kl%elements(i_list_kl)%set_bounds(2)
1221 kkind = list_kl%elements(i_list_kl)%kind_pair(1)
1222 lkind = list_kl%elements(i_list_kl)%kind_pair(2)
1223 rc = list_kl%elements(i_list_kl)%r1
1224 rd = list_kl%elements(i_list_kl)%r2
[all …]
|
| H A D | hfx_load_balance_methods.F | 1993 INTEGER :: i_list_ij, i_list_kl, i_set_list_ij, i_set_list_ij_start, i_set_list_ij_stop, & local
2029 DO i_list_kl = 1, list_kl%n_element
2031 katom = list_kl%elements(i_list_kl)%pair(1)
2032 latom = list_kl%elements(i_list_kl)%pair(2)
2043 i_set_list_kl_start = list_kl%elements(i_list_kl)%set_bounds(1)
2044 i_set_list_kl_stop = list_kl%elements(i_list_kl)%set_bounds(2)
2045 kkind = list_kl%elements(i_list_kl)%kind_pair(1)
2046 lkind = list_kl%elements(i_list_kl)%kind_pair(2)
2047 rcd2 = list_kl%elements(i_list_kl)%dist2
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | mp2_direct_method.F | 117 handle, i, i_list_ij, i_list_kl, i_set_list_ij, i_set_list_ij_start, i_set_list_ij_stop, & local
422 DO i_list_kl = 1, list_kl%n_element
424 katom = list_kl%elements(i_list_kl)%pair(1)
425 latom = list_kl%elements(i_list_kl)%pair(2)
427 i_set_list_kl_start = list_kl%elements(i_list_kl)%set_bounds(1)
428 i_set_list_kl_stop = list_kl%elements(i_list_kl)%set_bounds(2)
429 kkind = list_kl%elements(i_list_kl)%kind_pair(1)
430 lkind = list_kl%elements(i_list_kl)%kind_pair(2)
431 rc = list_kl%elements(i_list_kl)%r1
432 rd = list_kl%elements(i_list_kl)%r2
[all …]
|
| H A D | mp2_ri_libint.F | 435 INTEGER :: counter_L_blocks, handle, i, i_list_kl, i_set_list_kl, i_set_list_kl_start, & local
792 DO i_list_kl = 1, list_kl%n_element
794 katom = list_kl%elements(i_list_kl)%pair(1)
795 latom = list_kl%elements(i_list_kl)%pair(2)
797 i_set_list_kl_start = list_kl%elements(i_list_kl)%set_bounds(1)
798 i_set_list_kl_stop = list_kl%elements(i_list_kl)%set_bounds(2)
799 kkind = list_kl%elements(i_list_kl)%kind_pair(1)
800 lkind = list_kl%elements(i_list_kl)%kind_pair(2)
801 rc = list_kl%elements(i_list_kl)%r1
802 rd = list_kl%elements(i_list_kl)%r2
|
| H A D | hfx_derivatives.F | 128 i_list_ij, i_list_kl, i_set_list_ij, i_set_list_ij_start, i_set_list_ij_stop, & local
986 DO i_list_kl = 1, list_kl%n_element
987 katom = list_kl%elements(i_list_kl)%pair(1)
988 latom = list_kl%elements(i_list_kl)%pair(2)
995 i_set_list_kl_start = list_kl%elements(i_list_kl)%set_bounds(1)
996 i_set_list_kl_stop = list_kl%elements(i_list_kl)%set_bounds(2)
997 kkind = list_kl%elements(i_list_kl)%kind_pair(1)
998 lkind = list_kl%elements(i_list_kl)%kind_pair(2)
999 rc = list_kl%elements(i_list_kl)%r1
1000 rd = list_kl%elements(i_list_kl)%r2
[all …]
|
| H A D | hfx_energy_potential.F | 157 handle_getP, handle_load, handle_main, i, i_list_ij, i_list_kl, i_set_list_ij, & local
1213 DO i_list_kl = 1, list_kl%n_element
1214 katom = list_kl%elements(i_list_kl)%pair(1)
1215 latom = list_kl%elements(i_list_kl)%pair(2)
1219 i_set_list_kl_start = list_kl%elements(i_list_kl)%set_bounds(1)
1220 i_set_list_kl_stop = list_kl%elements(i_list_kl)%set_bounds(2)
1221 kkind = list_kl%elements(i_list_kl)%kind_pair(1)
1222 lkind = list_kl%elements(i_list_kl)%kind_pair(2)
1223 rc = list_kl%elements(i_list_kl)%r1
1224 rd = list_kl%elements(i_list_kl)%r2
[all …]
|
| H A D | hfx_load_balance_methods.F | 2003 INTEGER :: i_list_ij, i_list_kl, i_set_list_ij, i_set_list_ij_start, i_set_list_ij_stop, & local
2039 DO i_list_kl = 1, list_kl%n_element
2041 katom = list_kl%elements(i_list_kl)%pair(1)
2042 latom = list_kl%elements(i_list_kl)%pair(2)
2053 i_set_list_kl_start = list_kl%elements(i_list_kl)%set_bounds(1)
2054 i_set_list_kl_stop = list_kl%elements(i_list_kl)%set_bounds(2)
2055 kkind = list_kl%elements(i_list_kl)%kind_pair(1)
2056 lkind = list_kl%elements(i_list_kl)%kind_pair(2)
2057 rcd2 = list_kl%elements(i_list_kl)%dist2
|