| /dports/science/bagel/bagel-1.2.2/src/asd/dmrg/ |
| H A D | block_operators.h | 65 virtual std::shared_ptr<BlockSparseMatrix> P_ab(const BlockKey bk, int i, int j) const = 0;
77 virtual double P_ab(const BlockKey bk, int brastate, int ketstate, int i, int j) const = 0;
110 …std::shared_ptr<BlockSparseMatrix> P_ab(const BlockKey bk, int i, int j) const override { retur… in P_ab() function
134 …double P_ab(const BlockKey bk, int brastate, int ketstate, int i, int j) const override { return (… in P_ab() function
208 std::shared_ptr<BlockSparseMatrix> P_ab(const BlockKey bk, int i, int j) const override;
221 …double P_ab(const BlockKey bk, int brastate, int ketstate, int i, int j) const override { return P… in P_ab() function
|
| H A D | form_sigma.cc | 391 shared_ptr<const BlockSparseMatrix> Prs = blockops->P_ab(cckey, s, r); in bET_branch()
537 shared_ptr<const BlockSparseMatrix> Prs = blockops->P_ab(abHTkey, s, r); in bHT_branch()
|
| H A D | product_modelci.cc | 177 out += phase * blockops_->P_ab(ket.key(), bra.state, ket.state, r, s); in matrix_element_impl()
|
| H A D | block_ops_2.cc | 2269 shared_ptr<BlockSparseMatrix> BlockOperators2::P_ab(BlockKey bk, const int i, const int j) const { in P_ab() function in BlockOperators2
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | mp2_ri_gpw.F | 142 .AND. (.NOT. ALLOCATED(mp2_env%ri_grad%P_ab))) THEN
702 mp2_env%ri_grad%P_ab(:, :) = mp2_env%ri_grad%P_ab(:, :)*amp_fac
709 CALL mp_sum(mp2_env%ri_grad%P_ab, para_env_P%group)
1074 ALLOCATE (mp2_env%ri_grad%P_ab(my_B_size, virtual))
1076 mp2_env%ri_grad%P_ab = 0.0_dp
1643 … 1.0_dp, mp2_env%ri_grad%P_ab(1:my_B_size, my_B_virtual_start:my_B_virtual_end), my_B_size)
1659 mp2_env%ri_grad%P_ab(1:my_B_size, my_B_virtual_start: &
1679 1.0_dp, mp2_env%ri_grad%P_ab(1:my_B_size, 1:virtual), my_B_size)
1722 … 1.0_dp, mp2_env%ri_grad%P_ab(1:my_B_size, rec_B_virtual_start:rec_B_virtual_end), my_B_size)
1752 … 1.0_dp, mp2_env%ri_grad%P_ab(1:my_B_size, rec_B_virtual_start:rec_B_virtual_end), my_B_size)
[all …]
|
| H A D | mp2_types.F | 166 REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: P_ij, P_ab, P_ij_beta, P_ab_beta component
|
| H A D | mp2_ri_grad.F | 1883 mp2_env%ri_grad%P_ab(i_global - homo - my_B_virtual_start + 1, j_global - homo)
1949 … ab_send(iiB, jjB) = mp2_env%ri_grad%P_ab(i_global - my_B_virtual_start + 1, j_global)
1978 DEALLOCATE (mp2_env%ri_grad%P_ab)
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | mp2_ri_gpw.F | 142 .AND. (.NOT. ALLOCATED(mp2_env%ri_grad%P_ab))) THEN
702 mp2_env%ri_grad%P_ab(:, :) = mp2_env%ri_grad%P_ab(:, :)*amp_fac
709 CALL mp_sum(mp2_env%ri_grad%P_ab, para_env_P%group)
1074 ALLOCATE (mp2_env%ri_grad%P_ab(my_B_size, virtual))
1076 mp2_env%ri_grad%P_ab = 0.0_dp
1643 … 1.0_dp, mp2_env%ri_grad%P_ab(1:my_B_size, my_B_virtual_start:my_B_virtual_end), my_B_size)
1659 mp2_env%ri_grad%P_ab(1:my_B_size, my_B_virtual_start: &
1679 1.0_dp, mp2_env%ri_grad%P_ab(1:my_B_size, 1:virtual), my_B_size)
1722 … 1.0_dp, mp2_env%ri_grad%P_ab(1:my_B_size, rec_B_virtual_start:rec_B_virtual_end), my_B_size)
1752 … 1.0_dp, mp2_env%ri_grad%P_ab(1:my_B_size, rec_B_virtual_start:rec_B_virtual_end), my_B_size)
[all …]
|
| H A D | mp2_types.F | 206 REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: P_ij, P_ab, P_ij_beta, P_ab_beta component
|
| H A D | mp2_ri_grad.F | 1876 mp2_env%ri_grad%P_ab(i_global - homo - my_B_virtual_start + 1, j_global - homo)
1942 … ab_send(iiB, jjB) = mp2_env%ri_grad%P_ab(i_global - my_B_virtual_start + 1, j_global)
1971 DEALLOCATE (mp2_env%ri_grad%P_ab)
|