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Searched refs:full_density_alpha (Results 1 – 6 of 6) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dhfx_screening_methods.F133 pmax_atom, full_density_alpha, full_density_beta, natom, & argument
141 REAL(dp), DIMENSION(:, :), POINTER :: pmax_atom, full_density_alpha, & local
165 nimg = SIZE(full_density_alpha, 2)
188 pmax_tmp = MAX(pmax_tmp, ABS(full_density_alpha(i, img)))
213 pmax_tmp = MAX(pmax_tmp, ABS(full_density_alpha(i, img)))
H A Dhfx_energy_potential.F203 REAL(dp), DIMENSION(:, :), POINTER :: full_density_alpha, full_density_beta, full_ks_alpha, & local
723 NULLIFY (full_density_alpha, full_density_beta)
724 ALLOCATE (full_density_alpha(shm_block_offset(ncpu + 1), nkimages))
756 full_density_alpha, full_density_beta, &
765 …CALL get_full_density(para_env, full_density_alpha(:, img), rho_ao(1, img)%matrix, shm_number_of_p…
784 full_density_alpha, full_density_beta, &
1679 fac, symm_fac, full_density_alpha(:, 1), full_ks_alpha(:, 1), &
1699 fac, symm_fac, full_density_alpha(:, 1), full_ks_alpha(:, 1), &
1885 … ene_x_aa_diag = ene_x_aa_diag + full_ks_alpha(i, img)*full_density_alpha(i, img)
1964 ene_x_aa = ene_x_aa + full_ks_alpha(pa, img)*full_density_alpha(pa, img)
[all …]
H A Dhfx_derivatives.F172 REAL(dp), DIMENSION(:, :), POINTER :: full_density_alpha, full_density_beta, & local
483 NULLIFY (full_density_alpha)
485 ALLOCATE (full_density_alpha(shm_block_offset(ncpu + 1), nkimages))
489 …CALL get_full_density(para_env, full_density_alpha(:, 1), rho_ao(1, 1)%matrix, shm_number_of_p_ent…
539 full_density_alpha, full_density_beta, &
548 full_density_alpha(:, 1) = full_density_alpha(:, 1) - full_density_mp2
1384 … full_density_alpha(:, 1), pbd_buf, pbc_buf, pad_buf, pac_buf, &
1397 … full_density_alpha(:, 1), pbd_buf, pbc_buf, pad_buf, pac_buf, &
1664 DEALLOCATE (full_density_alpha)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dhfx_screening_methods.F133 pmax_atom, full_density_alpha, full_density_beta, natom, & argument
141 REAL(dp), DIMENSION(:, :), POINTER :: pmax_atom, full_density_alpha, & local
165 nimg = SIZE(full_density_alpha, 2)
188 pmax_tmp = MAX(pmax_tmp, ABS(full_density_alpha(i, img)))
213 pmax_tmp = MAX(pmax_tmp, ABS(full_density_alpha(i, img)))
H A Dhfx_energy_potential.F203 REAL(dp), DIMENSION(:, :), POINTER :: full_density_alpha, full_density_beta, full_ks_alpha, & local
723 NULLIFY (full_density_alpha, full_density_beta)
724 ALLOCATE (full_density_alpha(shm_block_offset(ncpu + 1), nkimages))
756 full_density_alpha, full_density_beta, &
765 …CALL get_full_density(para_env, full_density_alpha(:, img), rho_ao(1, img)%matrix, shm_number_of_p…
784 full_density_alpha, full_density_beta, &
1679 fac, symm_fac, full_density_alpha(:, 1), full_ks_alpha(:, 1), &
1699 fac, symm_fac, full_density_alpha(:, 1), full_ks_alpha(:, 1), &
1885 … ene_x_aa_diag = ene_x_aa_diag + full_ks_alpha(i, img)*full_density_alpha(i, img)
1964 ene_x_aa = ene_x_aa + full_ks_alpha(pa, img)*full_density_alpha(pa, img)
[all …]
H A Dhfx_derivatives.F176 REAL(dp), DIMENSION(:, :), POINTER :: full_density_alpha, full_density_beta, & local
489 NULLIFY (full_density_alpha)
491 ALLOCATE (full_density_alpha(shm_block_offset(ncpu + 1), nkimages))
495 …CALL get_full_density(para_env, full_density_alpha(:, 1), rho_ao(1, 1)%matrix, shm_number_of_p_ent…
545 full_density_alpha, full_density_beta, &
554 full_density_alpha(:, 1) = full_density_alpha(:, 1) - full_density_resp
1395 … full_density_alpha(:, 1), pbd_buf, pbc_buf, pad_buf, pac_buf, &
1408 … full_density_alpha(:, 1), pbd_buf, pbc_buf, pad_buf, pac_buf, &
1678 DEALLOCATE (full_density_alpha)