Clean orbitals.f90 and fix QMCkl wfn opt

filippi-claudia · Oct 14, 2024 · d1c8426 · d1c8426
1 parent acdd987
commit d1c8426
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Showing 10 changed files with 1,674 additions and 1,761 deletions.
diff --git a/src/module/m_qmckl.F90 b/src/module/m_qmckl.F90
@@ -6,19 +6,23 @@ module qmckl_data
 #ifdef QMCKL_FOUND
 
   use qmckl
-  integer(qmckl_context) :: qmckl_ctx
+  integer, parameter     :: qmckl_no_ctx_max = 2
+  integer(qmckl_context) :: qmckl_ctx(qmckl_no_ctx_max)
+  integer                :: qmckl_no_ctx 
   logical                :: use_qmckl = .True.
 
-  public :: qmckl_ctx, use_qmckl
+  public :: qmckl_no_ctx_max, qmckl_no_ctx, qmckl_ctx, use_qmckl
   save
 
 #else
 
-  integer :: qmckl_ctx = 0
+  integer :: qmckl_no_ctx_max = 0
+  integer :: qmckl_ctx(1) = 0
+  integer :: qmckl_no_ctx = 0
   integer :: QMCKL_SUCCESS = 0
   logical :: use_qmckl = .False.
 
-  public :: qmckl_ctx, use_qmckl, QMCKL_SUCCESS
+  public :: qmckl_no_ctx_max, qmckl_no_ctx, qmckl_ctx, use_qmckl, QMCKL_SUCCESS
   save
 
 #endif

diff --git a/src/vmc/CMakeLists.txt b/src/vmc/CMakeLists.txt
@@ -81,6 +81,9 @@ if (MPI_Fortran_FOUND)
     optx_jas_orb_reduce.f90
     optx_orb_ci.f90
     optx_orb_ci_reduce.f90
+    orbitals_normal.f90
+    orbitals_qmckl.f90
+    orbitals_periodic.f90
     orbitals.f90
     pcm.f90
     pcm_3dgrid.f90
@@ -230,6 +233,9 @@ if (MPI_Fortran_FOUND)
     ${CMAKE_CURRENT_SOURCE_DIR}/ortho_orbitals.f90
     ${CMAKE_CURRENT_SOURCE_DIR}/matinv.f90
     ${CMAKE_CURRENT_SOURCE_DIR}/scale_dist.f90
+    ${CMAKE_CURRENT_SOURCE_DIR}/orbitals_normal.f90
+    ${CMAKE_CURRENT_SOURCE_DIR}/orbitals_qmckl.f90
+    ${CMAKE_CURRENT_SOURCE_DIR}/orbitals_periodic.f90
     ${CMAKE_CURRENT_SOURCE_DIR}/orbitals.f90
     ${CMAKE_CURRENT_SOURCE_DIR}/readps_gauss.f90
     ${CMAKE_CURRENT_SOURCE_DIR}/determinante_psit.f90