Feature: Add module surchem. (#846)

* add H_Hartree files.

* fix bug of ngmc/nrxx ..

* fix bug, CG test PASS.

* fix eb_k

* print square of residue

* change dim of epsilon from nrxx*2 to nrxx*1..

* add get_atom_num and Vcav

* add test for rho

* fix test

* debug of gauss charge.

* add Vcav and Vel

* delete malloced vectors, fix bug of segfault in function createcavity.

* fix bug: no match for 'operator*' (operand types are 'std::complex<double>' and 'int')

* remove redundant annotations.

* add v_cav and v_el.

* Use laplace(vloc) to N_nuclear, delete redundant comments.

* add test for N & n

* fix N nuclear / 4pi

* Add calculation of Acav, Ael, and Hamitonian.

* add globalV

* change cmakelists

* update input file

* add module surchem into link libraries of deepks_test.

Co-authored-by: sunml99 <[email protected]>

Author: ddhhss

CMakeLists.txt

@@ -263,6 +263,7 @@ target_link_libraries(${ABACUS_BIN_NAME}
     cell
     symmetry
     md
+    surchem
     neighbor
     orb
     io

source/CMakeLists.txt

@@ -8,6 +8,7 @@ add_subdirectory(module_hamilt)
 add_subdirectory(module_hsolver)
 add_subdirectory(module_orbital)
 add_subdirectory(module_md)
+add_subdirectory(module_surchem)
 add_subdirectory(module_deepks)
 add_subdirectory(module_xc)
 add_subdirectory(module_esolver)