XAS_TDP| Added SOC based on quasi-degenerate-perturbation-theory (QDPT)

cp2k · Oct 9, 2019 · 4cee207 · 4cee207
1 parent e6dc58b
commit 4cee207
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Showing 11 changed files with 1,420 additions and 498 deletions.
diff --git a/src/atom_operators.F b/src/atom_operators.F
@@ -43,6 +43,7 @@ MODULE atom_operators
 
    PUBLIC :: atom_int_setup, atom_ppint_setup, atom_int_release, atom_ppint_release
    PUBLIC :: atom_relint_setup, atom_relint_release, atom_basis_projection_overlap
+   PUBLIC :: calculate_model_potential
 
 CONTAINS
 

diff --git a/src/cp_control_types.F b/src/cp_control_types.F
@@ -463,6 +463,7 @@ MODULE cp_control_types
       TYPE(tddfpt_control_type), POINTER   :: tddfpt_control
       TYPE(tddfpt2_control_type), POINTER  :: tddfpt2_control
       TYPE(xas_control_type), POINTER      :: xas_control
+      TYPE(xas_tdp_control_type), POINTER  :: xas_tdp_control
       TYPE(efield_p_type), POINTER, &
          DIMENSION(:)                      :: efield_fields
       INTEGER                              :: nspins, &
@@ -485,6 +486,7 @@ MODULE cp_control_types
                                               sic_scaling_b
       LOGICAL                              :: do_tddfpt_calculation, &
                                               do_xas_calculation, &
+                                              do_xas_tdp_calculation, &
                                               drho_by_collocation, &
                                               use_kinetic_energy_density, &
                                               restricted, &
@@ -762,6 +764,7 @@ SUBROUTINE dft_control_create(dft_control)
       last_dft_control_id = last_dft_control_id+1
       dft_control%id_nr = last_dft_control_id
       NULLIFY (dft_control%xas_control)
+      NULLIFY (dft_control%xas_tdp_control)
       NULLIFY (dft_control%qs_control)
       NULLIFY (dft_control%tddfpt_control)
       NULLIFY (dft_control%tddfpt2_control)
@@ -816,6 +819,7 @@ SUBROUTINE dft_control_release(dft_control)
             CALL tddfpt_control_release(dft_control%tddfpt_control)
             CALL tddfpt2_control_release(dft_control%tddfpt2_control)
             CALL xas_control_release(dft_control%xas_control)
+            CALL xas_tdp_control_release(dft_control%xas_tdp_control)
             CALL admm_control_release(dft_control%admm_control)
             CALL efield_fields_release(dft_control%efield_fields)
             CALL sccs_control_release(dft_control%sccs_control)

diff --git a/src/cp_control_utils.F b/src/cp_control_utils.F
@@ -1,4 +1,3 @@
-!TEMP COMMENT
 !--------------------------------------------------------------------------------------------------!
 !   CP2K: A general program to perform molecular dynamics simulations                              !
 !   Copyright (C) 2000 - 2019  CP2K developers group                                               !
@@ -364,6 +363,14 @@ SUBROUTINE read_dft_control(dft_control, dft_section)
                                    l_val=dft_control%do_xas_calculation)
       END IF
 
+      tmp_section => section_vals_get_subs_vals(dft_section, "XAS_TDP")
+      CALL section_vals_get(tmp_section, explicit=dft_control%do_xas_tdp_calculation)     
+      IF (dft_control%do_xas_tdp_calculation) THEN
+         ! Override with section parameter
+         CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
+                                   l_val=dft_control%do_xas_tdp_calculation)
+      END IF 
+
       ! Read the finite field input section
       dft_control%apply_efield = .FALSE.
       dft_control%apply_efield_field = .FALSE. !this is for RTP
@@ -707,7 +714,6 @@ SUBROUTINE read_qs_section(qs_control, qs_section)
       CALL section_vals_val_get(qs_section, "CLUSTER_EMBED_SUBSYS", l_val=qs_control%cluster_embed_subsys)
       CALL section_vals_val_get(qs_section, "HIGH_LEVEL_EMBED_SUBSYS", l_val=qs_control%high_level_embed_subsys)
       CALL section_vals_val_get(qs_section, "DFET_EMBEDDED", l_val=qs_control%dfet_embedded)
-      CALL section_vals_val_get(qs_section, "DMFET_EMBEDDED", l_val=qs_control%dmfet_embedded)
 
       ! Integers gapw
       CALL section_vals_val_get(qs_section, "LMAXN1", i_val=qs_control%gapw_control%lmax_sphere)

diff --git a/src/input_constants.F b/src/input_constants.F
@@ -543,7 +543,8 @@ MODULE input_constants
    INTEGER, PARAMETER, PUBLIC               :: sic_list_all = 1, &
                                                sic_list_unpaired = 2
    INTEGER, PARAMETER, PUBLIC               :: tddfpt_singlet = 0, &
-                                               tddfpt_triplet = 1
+                                               tddfpt_triplet = 1, &
+                                               tddfpt_both = 2
    INTEGER, PARAMETER, PUBLIC               :: tddfpt_lanczos = 0, &
                                                tddfpt_davidson = 1
    INTEGER, PARAMETER, PUBLIC               :: oe_none = 0, &
@@ -611,7 +612,8 @@ MODULE input_constants
                                                xas_tp_xfh = 5, &
                                                xas_dscf = 6, &
                                                xas_tp_flex = 7
-   INTEGER, PARAMETER, PUBLIC               :: xas_1s_type = 1, &
+   INTEGER, PARAMETER, PUBLIC               :: xas_not_excited = 0, &
+                                               xas_1s_type = 1, &
                                                xas_2s_type = 2, &
                                                xas_2p_type = 3, &
                                                xas_3s_type = 4, &
@@ -637,11 +639,6 @@ MODULE input_constants
                                                tddfpt_dipole_length = 2, &
                                                tddfpt_dipole_velocity = 3
 
-   ! Time-dependent XAS
-   INTEGER, PARAMETER, PUBLIC               :: xas_tdp_by_index = 1, &
-                                               xas_tdp_by_kind = 2, &
-                                               xas_tdp_exop_coulomb = 1
-
    ! Linear Response for properties
    INTEGER, PARAMETER, PUBLIC               :: lr_none = 0, &
                                                lr_chemshift = 1, &

diff --git a/src/input_cp2k_dft.F b/src/input_cp2k_dft.F
@@ -96,7 +96,7 @@ MODULE input_cp2k_dft
         xas_2s_type, xas_3d_type, xas_3p_type, xas_3s_type, xas_4d_type, xas_4f_type, xas_4p_type, &
         xas_4s_type, xas_dip_len, xas_dip_vel, xas_dscf, xas_none, xas_tp_fh, xas_tp_flex, &
         xas_tp_hh, xas_tp_xfh, xas_tp_xhh, xes_tp_val, xas_not_excited, xas_tdp_by_kind, &
-        xas_tdp_by_index, xas_tdp_hfx, xas_tdp_pade
+        xas_tdp_by_index, xas_tdp_hfx, xas_tdp_pade, tddfpt_both
    USE input_cp2k_almo,                 ONLY: create_almo_scf_section
    USE input_cp2k_distribution,         ONLY: create_distribution_section
    USE input_cp2k_field,                ONLY: create_efield_section,&
@@ -419,6 +419,10 @@ SUBROUTINE create_dft_section(section)
       CALL section_add_subsection(section, subsection)
       CALL section_release(subsection)
 
+      CALL create_xas_tdp_section(subsection)
+      CALL section_add_subsection(section, subsection)
+      CALL section_release(subsection)
+
       CALL create_localize_section(subsection)
       CALL section_add_subsection(section, subsection)
       CALL section_release(subsection)
@@ -3257,15 +3261,11 @@ SUBROUTINE create_qs_section(section)
       CALL section_add_subsection(section, subsection)
       CALL section_release(subsection)
 
-      ! Embedding subsections: DFET and DMFET
+      ! Embedding subsections
       CALL create_optimize_embed(subsection)
       CALL section_add_subsection(section, subsection)
       CALL section_release(subsection)
 
-      CALL create_optimize_dmfet(subsection)
-      CALL section_add_subsection(section, subsection)
-      CALL section_release(subsection)
-
    END SUBROUTINE create_qs_section
 
 ! **************************************************************************************************
@@ -6190,7 +6190,7 @@ SUBROUTINE create_print_embed_pot_cube(section)
                           description="The stride (X,Y,Z) used to write the cube file "// &
                           "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
                           " 1 number valid for all components.", &
-                          usage="STRIDE 1 1 1", n_var=-1, default_i_vals=(/1, 1, 1/), type_of_var=integer_t)
+                          usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
       CALL section_add_keyword(print_key, keyword)
       CALL keyword_release(keyword)
 
@@ -6244,7 +6244,7 @@ SUBROUTINE create_print_simple_grid(section)
                           description="The stride (X,Y,Z) used to write the cube file "// &
                           "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
                           " 1 number valid for all components.", &
-                          usage="STRIDE 1 1 1", n_var=-1, default_i_vals=(/1, 1, 1/), type_of_var=integer_t)
+                          usage="STRIDE 1 1 1", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
       CALL section_add_keyword(print_key, keyword)
       CALL keyword_release(keyword)
 
@@ -7668,7 +7668,7 @@ SUBROUTINE create_xas_section(section)
 
       CALL keyword_create(keyword, __LOCATION__, name="STATE_TYPE", &
                           variants=(/"TYPE"/), &
-                          description="Type of the orbitas that are excited for the xas spectra calculation", &
+                          description="Type of the orbitals that are excited for the xas spectra calculation", &
                           usage="STATE_TYPE 1S", &
                           default_i_val=xas_1s_type, &
                           enum_c_vals=s2a("1S", "2S", "2P", "3S", "3P", "3D", "4S", "4P", "4D", "4F"), &
@@ -7880,7 +7880,7 @@ SUBROUTINE create_xas_tdp_section(section)
                           description="XAS simulations using TDDFPT. Excitation from specified "// &
                           "core orbitals are considered one at a time. In case of high symmetry "// &
                           "structures, donor core orbitals should be localized.", &
-                          n_keywords=11, n_subsections=4, repeats=.FALSE.)
+                          n_keywords=14, n_subsections=3, repeats=.FALSE.)
 
       NULLIFY (keyword, subsection, print_key)
 
@@ -7983,14 +7983,27 @@ SUBROUTINE create_xas_tdp_section(section)
       CALL keyword_create(keyword, name="EXCITATIONS", &
                           variants=(/"EXCITATION"/), &
                           description="Whether singlet or triplet excitations should be "// &
-                                     "considered (starting from the spin-restricted ground state)",&
+                                     "considered (starting from the spin-restricted ground state)."//&
+                                     "BOTH is needed for spin-orbit coupling calculations.",&
                           usage="EXCITATIONS {string}", &
                           default_i_val=tddfpt_singlet, &
-                          enum_c_vals=s2a("SINGLET", "TRIPLET"), & 
-                          enum_i_vals=(/tddfpt_singlet, tddfpt_triplet/))
+                          enum_c_vals=s2a("SINGLET", "TRIPLET", "BOTH"), & 
+                          enum_i_vals=(/tddfpt_singlet, tddfpt_triplet, tddfpt_both/))
       CALL section_add_keyword(section, keyword)      
       CALL keyword_release(keyword)
 
+      CALL keyword_create(keyword, name="SPIN_ORBIT_COUPLING", &
+                          variants=(/"SOC"/), &
+                          description="The number of excited states to include in spin-orbit "// &
+                                      "coupling calculations. The N lowest energy excited states, "// &
+                                       "regardless of their spin multiplicity, are taken. "// &
+                                       "If zero, SOC is not treated. If -1, all available  "// &
+                                       "excited states are taken.", &
+                          usage="SOC {integer}", &
+                          default_i_val=0)
+      CALL section_add_keyword(section, keyword)
+      CALL keyword_release(keyword)
+
       CALL keyword_create(keyword, name="TAMM_DANCOFF", &
                           variants=(/"TDA"/), &
                           description="Whether the Tamm-Dancoff approximation should be used.", &
@@ -8007,39 +8020,28 @@ SUBROUTINE create_xas_tdp_section(section)
       CALL section_add_keyword(section, keyword)
       CALL keyword_release(keyword)
 
-      !*** XC_KERNEL subsection ***!
-      CALL section_create(subsection, "XC_KERNEL", &
-                          description="This subsection sets parameter for the xc kernel "//&
-                                      "evaluation such as the functional to use and the atomic "//&
-                                      "grids specification", &
-                                      n_keywords=2, n_subsections=0, repeats=.FALSE.)
-
-      CALL keyword_create(keyword, name="FUNCTIONAL", &
+      CALL keyword_create(keyword, name="XC_KERNEL", &
                           description="This keyword is used to chose the functional with which "//&
                                       "the XC kernel should be evaluated. Currently only exact "//&
-                                      "exchange and the PADE(LDA) are available.", &
-                          usage="FUNCTIONAL string", &
-                          default_i_val=xas_tdp_hfx, &
-                          enum_c_vals=s2a("HFX", "PADE"), &
-                          enum_i_vals=(/xas_tdp_hfx, xas_tdp_pade/))
-      CALL section_add_keyword(subsection, keyword)
-      CALL keyword_release(keyword)
+                                      "exchange (HFX) and the LDA (PADE) are available.", &
+                           usage="XC_KERNEL string", &
+                           default_i_val=xas_tdp_hfx, &
+                           enum_c_vals=s2a("HFX", "PADE"), &
+                           enum_i_vals=(/xas_tdp_hfx, xas_tdp_pade/))
+      CALL section_add_keyword(section, keyword)
+      CALL keyword_release(keyword) 
 
       CALL keyword_create(keyword, name="GRID", &
-                          description="Specification of the atomic grids for the excited kinds."//&
-                                      "This keyword can/should be repeated for each excited kind. "//&
+                          description="Specification of the atomic grids for a given atomic kind."//&
+                                      "This keyword can/should be repeated for each kind. "//&
                                       "The default grid dimensions are those set for the GAPW "// &
-                                      "ground state calculation.", &
+                                      "ground state calculation. These grids are used for PADE "// &
+                                      "xc-kernel calculations and/or for spin-orbit coupling.", &
                           usage="GRID kind na nr", &
                           n_var=3, type_of_var=char_t, repeats=.TRUE.)
-      CALL section_add_keyword(subsection, keyword)
+      CALL section_add_keyword(section, keyword)
       CALL keyword_release(keyword)
 
-      CALL section_add_subsection(section, subsection)
-      CALL section_release(subsection)
-
-      !*** END of XC_KERNEL subsection ***!
-
       CALL create_localize_section(subsection)
       CALL section_add_subsection(section, subsection)
       CALL section_release(subsection)
@@ -8066,8 +8068,8 @@ SUBROUTINE create_xas_tdp_section(section)
       CALL section_add_subsection(section, subsection)
       CALL section_release(subsection)
 
-   END SUBROUTINE create_xas_tdp_section
-
+   END SUBROUTINE create_xas_tdp_section  
+ 
 ! **************************************************************************************************
 !> \brief      Create CP2K input section for the smearing of occupation numbers
 !> \param section ...

diff --git a/src/qs_energy_utils.F b/src/qs_energy_utils.F
@@ -57,6 +57,7 @@ MODULE qs_energy_utils
    USE qs_tddfpt2_methods,              ONLY: tddfpt
    USE scf_control_types,               ONLY: scf_control_type
    USE xas_methods,                     ONLY: xas
+   USE xas_tdp_methods,                 ONLY: xas_tdp
 #include "./base/base_uses.f90"
 
    IMPLICIT NONE

diff --git a/src/xas_methods.F b/src/xas_methods.F
@@ -130,7 +130,7 @@ MODULE xas_methods
 
 ! *** Public subroutines ***
 
-   PUBLIC :: xas
+   PUBLIC :: xas, calc_stogto_overlap
 
 CONTAINS