cavity function used directly instead of projected first (#458)

* cavity function used directly instead of projected first * clear d_V * Update SCRF.cpp define ranks in accelerator, so that all mpi ranks use kain * cavity function used directly instead of projected first * clear d_V * Update SCRF.cpp define ranks in accelerator, so that all mpi ranks use kain * manage to pull down to 12.2 and 30.0 gb * reduced memory usage to ca. 3 gb from 8 gb * Remove print statement for memory * Small changes to desctructor and clear * Use latest MRCPP * Use default initialization in header file * Do some cleaning after feedback * Remove ´optimizer´ option from inputs * Fix tests --------- Co-authored-by: Roberto Di Remigio Eikås <[email protected]> Co-authored-by: Gabrielgerez <[email protected]>
MRChemSoft · Nov 2, 2023 · f0d0560 · f0d0560
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diff --git a/doc/users/user_ref.rst b/doc/users/user_ref.rst
@@ -845,15 +845,6 @@ User input reference
 
         **Default** ``True``
 
-       :optimizer: Choose which function to use in the KAIN solver, the surface charge ``density`` (gamma) or the reaction ``potential`` (V_R). 
-
-        **Type** ``str``
-
-        **Default** ``potential``
-
-        **Predicates**
-          - ``value.lower() in ['density', 'potential']``
-
        :density_type: What part of the total molecular charge density to use in the algorithm. ``total`` uses the total charge density. ``nuclear`` uses only the nuclear part of the total charge density. ``electronic`` uses only the electronic part of the total charge density. 
 
         **Type** ``str``

diff --git a/external/upstream/fetch_mrcpp.cmake b/external/upstream/fetch_mrcpp.cmake
@@ -39,7 +39,7 @@ else()
     GIT_REPOSITORY
       https://github.com/MRChemSoft/mrcpp.git
     GIT_TAG
-      a3618d1498410124ec47bef777adf8b50a7e71b0
+      f8def0a086da6410e5dd8e078de4f6b6305b6ea3
   )
 
   FetchContent_GetProperties(mrcpp_sources)

diff --git a/python/mrchem/helpers.py b/python/mrchem/helpers.py
@@ -77,7 +77,6 @@ def write_scf_fock(user_dict, wf_dict, origin):
             "poisson_prec": user_dict["world_prec"],
             "kain": user_dict["PCM"]["SCRF"]["kain"],
             "max_iter": user_dict["PCM"]["SCRF"]["max_iter"],
-            "optimizer": user_dict["PCM"]["SCRF"]["optimizer"],
             "dynamic_thrs": user_dict["PCM"]["SCRF"]["dynamic_thrs"],
             "density_type": user_dict["PCM"]["SCRF"]["density_type"],
             "epsilon_in": user_dict["PCM"]["Permittivity"]["epsilon_in"],

diff --git a/python/mrchem/input_parser/api.py b/python/mrchem/input_parser/api.py
@@ -1,6 +1,6 @@
 # -*- coding: utf-8 -*-
 
-# This file was automatically generated by parselglossy on 2023-09-25
+# This file was automatically generated by parselglossy on 2023-10-30
 # Editing is *STRONGLY DISCOURAGED*
 
 from copy import deepcopy
@@ -572,13 +572,6 @@ def stencil() -> JSONDict:
                                                             {   'default': True,
                                                                 'name': 'dynamic_thrs',
                                                                 'type': 'bool'},
-                                                            {   'default': 'potential',
-                                                                'name': 'optimizer',
-                                                                'predicates': [   'value.lower() '
-                                                                                  'in '
-                                                                                  "['density', "
-                                                                                  "'potential']"],
-                                                                'type': 'str'},
                                                             {   'default': 'total',
                                                                 'name': 'density_type',
                                                                 'predicates': [   'value.lower() '

diff --git a/python/mrchem/input_parser/docs/user_ref.rst b/python/mrchem/input_parser/docs/user_ref.rst
@@ -845,15 +845,6 @@ User input reference
 
         **Default** ``True``
 
-       :optimizer: Choose which function to use in the KAIN solver, the surface charge ``density`` (gamma) or the reaction ``potential`` (V_R). 
-
-        **Type** ``str``
-
-        **Default** ``potential``
-
-        **Predicates**
-          - ``value.lower() in ['density', 'potential']``
-
        :density_type: What part of the total molecular charge density to use in the algorithm. ``total`` uses the total charge density. ``nuclear`` uses only the nuclear part of the total charge density. ``electronic`` uses only the electronic part of the total charge density. 
 
         **Type** ``str``

diff --git a/python/template.yml b/python/template.yml
@@ -828,14 +828,6 @@ sections:
               are close to convergence (``mo_residual < world_prec*10``) the convergence
               threshold will be set equal to ``world_prec``.
               ``false`` uses ``world_prec`` as convergence threshold throughout.
-          - name: optimizer
-            type: str
-            default: potential
-            predicates:
-              - value.lower() in ['density', 'potential']
-            docstring: |
-              Choose which function to use in the KAIN solver, the surface charge ``density``
-              (gamma) or the reaction ``potential`` (V_R).
           - name: kain
             type: int
             default: user['SCF']['kain']

diff --git a/src/driver.cpp b/src/driver.cpp
@@ -44,6 +44,7 @@
 #include "utils/math_utils.h"
 #include "utils/print_utils.h"
 
+#include "chemistry/chemistry_utils.h"
 #include "qmfunctions/Density.h"
 #include "qmfunctions/Orbital.h"
 #include "qmfunctions/density_utils.h"
@@ -1050,18 +1051,18 @@ void driver::build_fock_operator(const json &json_fock, Molecule &mol, FockBuild
 
         auto kain = json_fock["reaction_operator"]["kain"];
         auto max_iter = json_fock["reaction_operator"]["max_iter"];
-        auto optimizer = json_fock["reaction_operator"]["optimizer"];
         auto dynamic_thrs = json_fock["reaction_operator"]["dynamic_thrs"];
         auto density_type = json_fock["reaction_operator"]["density_type"];
         auto eps_i = json_fock["reaction_operator"]["epsilon_in"];
         auto eps_o = json_fock["reaction_operator"]["epsilon_out"];
         auto formulation = json_fock["reaction_operator"]["formulation"];
-        auto accelerate_pot = (optimizer == "potential") ? true : false;
 
         Permittivity dielectric_func(*cavity_p, eps_i, eps_o, formulation);
         dielectric_func.printParameters();
+        Density rho_nuc(false);
+        rho_nuc = chemistry::compute_nuclear_density(poisson_prec, nuclei, 100);
 
-        auto scrf_p = std::make_unique<SCRF>(dielectric_func, nuclei, P_p, D_p, poisson_prec, kain, max_iter, accelerate_pot, dynamic_thrs, density_type);
+        auto scrf_p = std::make_unique<SCRF>(dielectric_func, rho_nuc, P_p, D_p, kain, max_iter, dynamic_thrs, density_type);
         auto V_R = std::make_shared<ReactionOperator>(std::move(scrf_p), Phi_p);
         F.getReactionOperator() = V_R;
     }