Merge branch 'main' of github.com:filippi-claudia/champ

CMakeLists.txt

@@ -240,7 +240,7 @@ if(CMAKE_Fortran_COMPILER_ID MATCHES "GNU")
 
 # List of Fortran flags for Intel's ifort compiler begins here
 elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "Intel")
-  list(APPEND Fortran_FLAGS "-O2")
+  list(APPEND Fortran_FLAGS "-O2" "-diag-disable=all")
   list(APPEND Fortran_FLAGS "-fPIC")
   list(APPEND Fortran_FLAGS "-implicitnone")
   list(APPEND Fortran_FLAGS "-ipo")

src/vmc/metrop_slat.f90

@@ -95,6 +95,8 @@ subroutine metrop6_moveall(ipass,irun)
       areao=one
       rratio=one
 
+      call check_orbitals
+
 ! Start loop over electrons
       do i=1,nelec
         !call compute_determinante_grad(i,psido(1),psido,psijo,vold(1,i),1)

src/vmc/optorb.f90

@@ -1063,8 +1063,62 @@ subroutine check_orbitals
 ! Do not compute virtual orbitals during single-electron move
       use orbval,  only: nadorb
       use optorb_mod, only: nadorb_save
+      use slater,  only: norb
+
+#if defined(TREXIO_FOUND) && defined(QMCKL_FOUND)
+      use qmckl_data
+#endif
+
       implicit none
 
+#if defined(TREXIO_FOUND) && defined(QMCKL_FOUND)
+      integer(qmckl_exit_code)   :: rc
+      integer*8                  :: n8
+      integer*8                  :: norb_qmckl
+      integer, allocatable       :: keep(:)
+#endif
+
+#if defined(TREXIO_FOUND) && defined(QMCKL_FOUND)
+      if (use_qmckl) then
+
+        nadorb_save=nadorb
+        nadorb=0
+        !! to check change in mo's number to be computed by qmckl inside champ
+        norb_qmckl=norb+nadorb
+
+        !!get mo's number should correspond to norb_tot
+        rc = qmckl_get_mo_basis_mo_num(qmckl_ctx, n8)
+        if (rc /= QMCKL_SUCCESS) then
+            call fatal_error('INPUT: QMCkl getting mo_num from verify orbitals')
+        end if
+
+        if (n8 > norb_qmckl) then
+
+            !! allocate orbital selection array for qmckl
+            allocate(keep(n8))
+
+            !! selecting range of orbitals to compute qith QMCkl
+            keep(1:norb_qmckl) = 1
+            keep((norb_qmckl+1):n8) = 0
+
+            rc = qmckl_mo_basis_select_mo(qmckl_ctx, keep, n8)
+            if (rc /= QMCKL_SUCCESS) call fatal_error('Error 01 selecting MOs in verify orbitals')
+
+            !!deallocate keep
+            deallocate(keep)
+
+            !!getting new number of orbitals to be computed
+            rc = qmckl_get_mo_basis_mo_num(qmckl_ctx, n8)
+            if (rc /= QMCKL_SUCCESS) call fatal_error('QMCkl mo_num from verify orbitals')
+
+            !! checking if the current number of orbitals in qmckl is consistent
+            if (n8 /= norb_qmckl) call fatal_error('Problem in MO selection in QMCkl verify orb')
+
+        endif
+      endif
+#endif
+
+
       nadorb_save=nadorb
       nadorb=0
 
@@ -1073,8 +1127,60 @@ subroutine check_orbitals
       subroutine check_orbitals_reset
       use orbval,  only: nadorb
       use optorb_mod, only: nadorb_save
+      use slater,  only: norb
+
+#if defined(TREXIO_FOUND) && defined(QMCKL_FOUND)
+      use qmckl_data
+#endif
+
       implicit none
 
+#if defined(TREXIO_FOUND) && defined(QMCKL_FOUND)
+      integer(qmckl_exit_code)   :: rc
+      integer*8                  :: n8
+      integer*8                  :: norb_qmckl
+      integer, allocatable       :: keep(:)
+#endif
+
+#if defined(TREXIO_FOUND) && defined(QMCKL_FOUND)
+      if (use_qmckl) then
+
+        nadorb=nadorb_save
+        !! to check change in mo's number to be computed by qmckl inside champ
+        norb_qmckl=norb+nadorb
+
+        !!get mo's number should correspond to norb_tot
+        rc = qmckl_get_mo_basis_mo_num(qmckl_ctx, n8)
+        if (rc /= QMCKL_SUCCESS) then
+            call fatal_error('INPUT: QMCkl getting mo_num from verify orbitals')
+        end if
+
+        if (n8 > norb_qmckl) then
+
+            !! allocate orbital selection array for qmckl
+            allocate(keep(n8))
+
+            !! selecting range of orbitals to compute qith QMCkl
+            keep(1:norb_qmckl) = 1
+            keep((norb_qmckl+1):n8) = 0
+
+            rc = qmckl_mo_basis_select_mo(qmckl_ctx, keep, n8)
+            if (rc /= QMCKL_SUCCESS) call fatal_error('Error 01 selecting MOs in verify orbitals')
+
+            !!deallocate keep
+            deallocate(keep)
+
+            !!getting new number of orbitals to be computed
+            rc = qmckl_get_mo_basis_mo_num(qmckl_ctx, n8)
+            if (rc /= QMCKL_SUCCESS) call fatal_error('QMCkl mo_num from verify orbitals')
+
+            !! checking if the current number of orbitals in qmckl is consistent
+            if (n8 /= norb_qmckl) call fatal_error('Problem in MO selection in QMCkl verify orb')
+
+        endif
+      endif
+#endif
+
       nadorb=nadorb_save
 
       end subroutine