Everything after second component was missing from structure factor c…

…alculation
mala-project · Dec 13, 2024 · f84dd75 · f84dd75
1 parent c34a926
commit f84dd75
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Showing 3 changed files with 31 additions and 12 deletions.
diff --git a/external_modules/total_energy_module/total_energy.f90 b/external_modules/total_energy_module/total_energy.f90
@@ -663,9 +663,13 @@ SUBROUTINE set_positions_gauss(verbose, gaussian_descriptors,reference_gaussian_
   CALL mp_barrier( intra_image_comm )
   CALL start_clock( 'structure_factors' )
   ALLOCATE(rgd_of_g(ngm,1), rhon(ngm))
+  DO isp = 1, nsp
+    PRINT *, SHAPE(gaussian_descriptors(:, isp:isp)), SHAPE(strf(:,isp:isp))
+     CALL rho_r2g(dfftp, gaussian_descriptors(:, isp:isp), strf(:,isp:isp))
+  ENDDO
 
-  CALL rho_r2g(dfftp, gaussian_descriptors, strf)
-
+!  CALL rho_r2g(dfftp, gaussian_descriptors, strf)
+!
   CALL rho_r2g(dfftp, reference_gaussian_descriptors, rgd_of_g)
 
   DO isp = 1, nsp
@@ -807,6 +811,8 @@ SUBROUTINE set_rho_of_r(rho_of_r,nnr_in,nspin_in)
   USE cell_base,     ONLY : omega
   USE mp,            ONLY : mp_sum
   USE mp_bands,      ONLY : intra_bgrp_comm
+  USE vlocal,        ONLY : strf
+  USE ions_base,            ONLY : nsp
 
   IMPLICIT NONE
   INTEGER,     INTENT(IN)  :: nnr_in, nspin_in
@@ -815,6 +821,7 @@ SUBROUTINE set_rho_of_r(rho_of_r,nnr_in,nspin_in)
   REAL(DP) :: charge
   REAL(DP) :: etotefield
   INTEGER :: ir
+  INTEGER :: isp
 
   ! Check consistency of dimensions
   IF (nnr_in /= dfftp%nnr) STOP "*** nnr provided to set_rho_of_r() does not match dfftp%nnr"
@@ -861,6 +868,10 @@ SUBROUTINE set_rho_of_r(rho_of_r,nnr_in,nspin_in)
   !
   CALL mp_sum( deband, intra_bgrp_comm )
   !
+  DO isp = 1, nsp
+     print *, strf(1:10,isp)
+  ENDDO
+
 
   RETURN
 

diff --git a/mala/descriptors/atomic_density.py b/mala/descriptors/atomic_density.py
@@ -214,12 +214,20 @@ def __calculate_lammps(self, outdir, **kwargs):
             use_fp64=use_fp64,
         )
 
-        # self._clean_calculation(lmp, keep_logs)
+        self._clean_calculation(lmp, keep_logs)
         gaussian_descriptors_np_test = gaussian_descriptors_np.copy()
-        # if np.shape(gaussian_descriptors_np_test)[1] > 7:
-        #     gaussian_descriptors_np_test[:, 6] = gaussian_descriptors_np[:, 7]
-        #     gaussian_descriptors_np_test[:, 7] = gaussian_descriptors_np[:, 8]
-        #     gaussian_descriptors_np_test[:, 8] = gaussian_descriptors_np[:, 6]
+
+        if (
+            isinstance(self.parameters.minterpy_lp_norm, list)
+            and np.shape(gaussian_descriptors_np_test)[1] > 7
+        ):
+            for index in range(len(self.parameters.minterpy_lp_norm)):
+                gaussian_descriptors_np_test[:, 6 + index] = (
+                    gaussian_descriptors_np[
+                        :, self.parameters.minterpy_lp_norm[index] + 6
+                    ]
+                )
+
         # In comparison to bispectrum, the atomic density always returns
         # in the "local mode". Thus we have to make some slight adjustments
         # if we operate without MPI.

diff --git a/mala/targets/density.py b/mala/targets/density.py
@@ -1014,8 +1014,8 @@ def __setup_total_energy_module(
             barrier()
 
             # Right after setup we can delete the file.
-            # if get_rank() == 0:
-            #     os.remove(tem_input_name)
+            if get_rank() == 0:
+                os.remove(tem_input_name)
 
             printout(
                 "Total energy module: Time used by total energy initialization: {:.8f}s".format(
@@ -1047,9 +1047,9 @@ def __setup_total_energy_module(
                     "Number of atoms is inconsistent between MALA "
                     "and Quantum Espresso."
                 )
-        # test_positions = te.get_positions(
-        #     atoms_Angstrom.get_global_number_of_atoms()
-        # )
+        test_positions = te.get_positions(
+            atoms_Angstrom.get_global_number_of_atoms()
+        )
 
         # We need to find out if the grid dimensions are consistent.
         # That depends on the form of the density data we received.