| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | hfx_screening_methods.F | 133 pmax_atom, full_density_alpha, full_density_beta, natom, & argument
142 full_density_beta local
189 IF (ASSOCIATED(full_density_beta)) THEN
190 pmax_tmp = MAX(pmax_tmp, ABS(full_density_beta(i, img)))
214 IF (ASSOCIATED(full_density_beta)) THEN
215 pmax_tmp = MAX(pmax_tmp, ABS(full_density_beta(i, img)))
|
| H A D | hfx_derivatives.F | 172 REAL(dp), DIMENSION(:, :), POINTER :: full_density_alpha, full_density_beta, & local
484 NULLIFY (full_density_beta)
504 ALLOCATE (full_density_beta(shm_block_offset(ncpu + 1), 1))
505 …CALL get_full_density(para_env, full_density_beta(:, 1), rho_ao(2, 1)%matrix, shm_number_of_p_entr…
539 full_density_alpha, full_density_beta, &
550 full_density_beta(:, 1) = &
551 full_density_beta(:, 1) - full_density_mp2_beta
1406 … full_density_beta(:, 1), pbd_buf_beta, pbc_buf_beta, &
1419 … full_density_beta(:, 1), pbd_buf_beta, pbc_buf_beta, pad_buf_beta, &
1669 DEALLOCATE (full_density_beta)
|
| H A D | hfx_energy_potential.F | 203 REAL(dp), DIMENSION(:, :), POINTER :: full_density_alpha, full_density_beta, full_ks_alpha, & local
723 NULLIFY (full_density_alpha, full_density_beta)
734 ALLOCATE (full_density_beta(shm_block_offset(ncpu + 1), nkimages))
736 …CALL get_full_density(para_env, full_density_beta(:, img), rho_ao(2, img)%matrix, shm_number_of_p_…
756 full_density_alpha, full_density_beta, &
784 full_density_alpha, full_density_beta, &
1688 fac, symm_fac, full_density_beta(:, 1), full_ks_beta(:, 1), &
1708 fac, symm_fac, full_density_beta(:, 1), full_ks_beta(:, 1), &
1887 … ene_x_bb_diag = ene_x_bb_diag + full_ks_beta(i, img)*full_density_beta(i, img)
1972 ene_x_bb = ene_x_bb + full_ks_beta(pa, img)*full_density_beta(pa, img)
[all …]
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | hfx_screening_methods.F | 133 pmax_atom, full_density_alpha, full_density_beta, natom, & argument
142 full_density_beta local
189 IF (ASSOCIATED(full_density_beta)) THEN
190 pmax_tmp = MAX(pmax_tmp, ABS(full_density_beta(i, img)))
214 IF (ASSOCIATED(full_density_beta)) THEN
215 pmax_tmp = MAX(pmax_tmp, ABS(full_density_beta(i, img)))
|
| H A D | hfx_derivatives.F | 176 REAL(dp), DIMENSION(:, :), POINTER :: full_density_alpha, full_density_beta, & local
490 NULLIFY (full_density_beta)
510 ALLOCATE (full_density_beta(shm_block_offset(ncpu + 1), 1))
511 …CALL get_full_density(para_env, full_density_beta(:, 1), rho_ao(2, 1)%matrix, shm_number_of_p_entr…
545 full_density_alpha, full_density_beta, &
556 full_density_beta(:, 1) = &
557 full_density_beta(:, 1) - full_density_resp_beta
1417 … full_density_beta(:, 1), pbd_buf_beta, pbc_buf_beta, &
1430 … full_density_beta(:, 1), pbd_buf_beta, pbc_buf_beta, pad_buf_beta, &
1683 DEALLOCATE (full_density_beta)
|
| H A D | hfx_energy_potential.F | 203 REAL(dp), DIMENSION(:, :), POINTER :: full_density_alpha, full_density_beta, full_ks_alpha, & local
723 NULLIFY (full_density_alpha, full_density_beta)
734 ALLOCATE (full_density_beta(shm_block_offset(ncpu + 1), nkimages))
736 …CALL get_full_density(para_env, full_density_beta(:, img), rho_ao(2, img)%matrix, shm_number_of_p_…
756 full_density_alpha, full_density_beta, &
784 full_density_alpha, full_density_beta, &
1688 fac, symm_fac, full_density_beta(:, 1), full_ks_beta(:, 1), &
1708 fac, symm_fac, full_density_beta(:, 1), full_ks_beta(:, 1), &
1887 … ene_x_bb_diag = ene_x_bb_diag + full_ks_beta(i, img)*full_density_beta(i, img)
1972 ene_x_bb = ene_x_bb + full_ks_beta(pa, img)*full_density_beta(pa, img)
[all …]
|