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Searched refs:list_kl (Results 1 – 10 of 10) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dhfx_load_balance_methods.F195 TYPE(pair_list_type) :: list_ij, list_kl local
235 list_ij, list_kl, set_list_ij, set_list_kl, &
915 TYPE(pair_list_type), INTENT(IN) :: list_ij, list_kl 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)
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
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H A Dhfx_derivatives.F986 DO i_list_kl = 1, list_kl%n_element
987 katom = list_kl%elements(i_list_kl)%pair(1)
999 rc = list_kl%elements(i_list_kl)%r1
1000 rd = list_kl%elements(i_list_kl)%r2
1001 rcd2 = list_kl%elements(i_list_kl)%dist2
1909 DO list_kl = 1, nelements_kl
1910 Zeta_C = pgf_list_kl(list_kl)%zeta
1911 Zeta_D = pgf_list_kl(list_kl)%zetb
1912 EtaInv = pgf_list_kl(list_kl)%ZetaInv
1913 kpgf = pgf_list_kl(list_kl)%ipgf
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H A Dmp2_direct_method.F179 TYPE(pair_list_type_mp2) :: list_ij, list_kl local
211 ALLOCATE (list_kl%elements(natom**2))
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)
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
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H A Dmp2_ri_libint.F487 TYPE(pair_list_type_mp2) :: list_kl local
712 ALLOCATE (list_kl%elements(natom**2))
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
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H A Dhfx_energy_potential.F1213 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)
1221 kkind = list_kl%elements(i_list_kl)%kind_pair(1)
1223 rc = list_kl%elements(i_list_kl)%r1
1224 rd = list_kl%elements(i_list_kl)%r2
1225 rcd2 = list_kl%elements(i_list_kl)%dist2
2325 DO list_kl = 1, nelements_kl
2326 EtaInv = pgf_list_kl(list_kl)%ZetaInv
2327 kpgf = pgf_list_kl(list_kl)%ipgf
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dhfx_load_balance_methods.F192 TYPE(pair_list_type) :: list_ij, list_kl local
232 list_ij, list_kl, set_list_ij, set_list_kl, &
912 TYPE(pair_list_type), INTENT(IN) :: list_ij, list_kl 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)
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
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H A Dhfx_derivatives.F992 DO i_list_kl = 1, list_kl%n_element
993 katom = list_kl%elements(i_list_kl)%pair(1)
1005 rc = list_kl%elements(i_list_kl)%r1
1006 rd = list_kl%elements(i_list_kl)%r2
1007 rcd2 = list_kl%elements(i_list_kl)%dist2
1923 DO list_kl = 1, nelements_kl
1924 Zeta_C = pgf_list_kl(list_kl)%zeta
1925 Zeta_D = pgf_list_kl(list_kl)%zetb
1926 EtaInv = pgf_list_kl(list_kl)%ZetaInv
1927 kpgf = pgf_list_kl(list_kl)%ipgf
[all …]
H A Dmp2_direct_method.F179 TYPE(pair_list_type_mp2) :: list_ij, list_kl local
211 ALLOCATE (list_kl%elements(natom**2))
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)
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 Dmp2_ri_libint.F487 TYPE(pair_list_type_mp2) :: list_kl local
712 ALLOCATE (list_kl%elements(natom**2))
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
[all …]
H A Dhfx_energy_potential.F1213 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)
1221 kkind = list_kl%elements(i_list_kl)%kind_pair(1)
1223 rc = list_kl%elements(i_list_kl)%r1
1224 rd = list_kl%elements(i_list_kl)%r2
1225 rcd2 = list_kl%elements(i_list_kl)%dist2
2325 DO list_kl = 1, nelements_kl
2326 EtaInv = pgf_list_kl(list_kl)%ZetaInv
2327 kpgf = pgf_list_kl(list_kl)%ipgf
[all …]