| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_tddfpt2_operators.F | 206 TYPE(full_kernel_env_type), INTENT(in) :: kernel_env local
215 IF (kernel_env%deriv2_analytic) THEN
247 TYPE(full_kernel_env_type), INTENT(in) :: kernel_env local
309 … needs=kernel_env%xc_rho1_cflags, xc_deriv_method_id=kernel_env%deriv_method_id, &
312 …CALL xc_calc_2nd_deriv(v_xc=work_v_xc, deriv_set=kernel_env%xc_deriv_set, rho_set=kernel_env%xc_rh…
314 … xc_section=kernel_env%xc_section, gapw=.FALSE., tddfpt_fac=kernel_env%beta)
341 TYPE(full_kernel_env_type), INTENT(in) :: kernel_env local
370 rho_set => kernel_env%xc_rho_set
405 CALL pw_axpy(work_v_xc(1)%pw, A_ia_rspace(1)%pw, kernel_env%alpha)
442 CALL pw_axpy(work_v_xc(1)%pw, A_ia_rspace(1)%pw, kernel_env%alpha)
[all …]
|
| H A D | qs_tddfpt2_types.F | 740 NULLIFY (kernel_env%xc_rho_set, kernel_env%xc_rho1_set, kernel_env%xc_deriv_set)
755 CALL xc_prep_2nd_deriv(kernel_env%xc_deriv_set, kernel_env%xc_rho_set, rho_ij_r2, &
762 CALL xc_prep_2nd_deriv(kernel_env%xc_deriv_set, kernel_env%xc_rho_set, rho_ij_r, &
767 kernel_env%xc_section => xc_section
780 kernel_env%alpha = 1.0_dp
781 kernel_env%beta = 0.0_dp
787 kernel_env%beta = -1.0_dp
792 kernel_env%alpha = 2.0_dp
810 SUBROUTINE tddfpt_release_kernel_env(kernel_env) argument
816 IF (ASSOCIATED(kernel_env)) THEN
[all …]
|
| H A D | qs_tddfpt2_methods.F | 130 TYPE(tddfpt_kernel_env_type) :: kernel_env local
210 CALL tddfpt_create_kernel_env(kernel_env=full_kernel_env, &
226 kernel_env%full_kernel => full_kernel_env
227 kernel_env%admm_kernel => kernel_env_admm_aux
234 kernel_env%full_kernel => full_kernel_env
235 NULLIFY (kernel_env%admm_kernel)
253 kernel_env%stda_kernel => stda_kernel
254 NULLIFY (kernel_env%full_kernel)
255 NULLIFY (kernel_env%admm_kernel)
313 kernel_env=kernel_env, &
[all …]
|
| H A D | qs_tddfpt2_fhxc.F | 66 do_hfx, qs_env, kernel_env, kernel_env_admm_aux, & argument
71 TYPE(full_kernel_env_type), POINTER :: kernel_env, kernel_env_admm_aux local
152 CALL tddfpt_apply_xc(A_ia_rspace=work_matrices%A_ia_rspace_sub, kernel_env=kernel_env, &
168 kernel_env=kernel_env_admm_aux, &
|
| H A D | qs_tddfpt2_eigensolver.F | 305 do_hfx, matrix_ks, qs_env, kernel_env, & argument
314 TYPE(tddfpt_kernel_env_type), INTENT(in) :: kernel_env local
329 full_kernel_env => kernel_env%full_kernel
335 kernel_env_admm_aux => kernel_env%admm_kernel
373 kernel_env%stda_kernel, sub_env, work_matrices)
641 matrix_ks, qs_env, kernel_env, &
653 TYPE(tddfpt_kernel_env_type), INTENT(in) :: kernel_env local
741 qs_env=qs_env, kernel_env=kernel_env, &
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_tddfpt2_methods.F | 483 CALL tddfpt_create_kernel_env(kernel_env=kernel_env, &
500 CALL tddfpt_create_kernel_env(kernel_env=kernel_env, &
1001 NULLIFY (kernel_env%xc_rho_set, kernel_env%xc_rho1_set, kernel_env%xc_deriv_set)
1016 CALL xc_prep_2nd_deriv(kernel_env%xc_deriv_set, kernel_env%xc_rho_set, rho_ij_r2, &
1024 CALL xc_prep_2nd_deriv(kernel_env%xc_deriv_set, kernel_env%xc_rho_set, rho_ij_r, &
1041 kernel_env%alpha = 1.0_dp
1042 kernel_env%beta = 0.0_dp
1048 kernel_env%beta = -1.0_dp
1053 kernel_env%alpha = 2.0_dp
2323 CALL tddfpt_apply_xc(A_ia_rspace=work_matrices%A_ia_rspace_sub, kernel_env=kernel_env, &
[all …]
|
| /dports/devel/py-jupyter-server/jupyter_server-1.12.1/jupyter_server/gateway/ |
| H A D | managers.py | 423 kernel_env = {
430 kernel_env.update(kwargs.get("env", {}))
433 if kwargs.get("cwd") is not None and kernel_env.get("KERNEL_WORKING_DIR") is None:
434 kernel_env["KERNEL_WORKING_DIR"] = kwargs["cwd"]
436 json_body = json_encode({"name": kernel_name, "env": kernel_env})
|
| /dports/www/py-notebook/notebook-6.4.5/notebook/gateway/ |
| H A D | managers.py | 401 kernel_env = {k: v for (k, v) in dict(os.environ).items() if k.startswith('KERNEL_')
405 if path is not None and kernel_env.get('KERNEL_WORKING_DIR') is None:
406 kernel_env['KERNEL_WORKING_DIR'] = kwargs['cwd']
408 json_body = json_encode({'name': kernel_name, 'env': kernel_env})
|