Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable

src/mol_properties/EZFIO.cfg

@@ -21,3 +21,10 @@ type: logical
 doc: If true and N_states > 1, the oscillator strength will be computed
 interface: ezfio,provider,ocaml
 default: false
+
+[calc_energy_components]
+type: logical
+doc: If true, the components of the energy (1e, 2e, kinetic) will be computed
+interface: ezfio,provider,ocaml
+default: false
+

src/mol_properties/print_mol_properties.irp.f

@@ -6,6 +6,11 @@ subroutine print_mol_properties()
   ! Run the propertie calculations
   END_DOC
 
+  ! Energy components
+  if (calc_energy_components) then
+    call print_energy_components
+  endif
+
   ! Electric dipole moment
   if (calc_dipole_moment) then
     call print_dipole_moment
@@ -18,7 +23,7 @@ subroutine print_mol_properties()
 
   ! Oscillator strength
   if (calc_osc_str .and. N_states > 1) then
-    call print_oscillator_strength 
+    call print_oscillator_strength
   endif
 
 end

src/utils/linear_algebra.irp.f

@@ -1377,8 +1377,6 @@ subroutine get_pseudo_inverse(A, LDA, m, n, C, LDC, cutoff)
     enddo
   endif
 
-  print*, ' n_svd = ', n_svd
-
   !$OMP PARALLEL       &
   !$OMP DEFAULT (NONE) &
   !$OMP PRIVATE (i, j) &
@@ -1392,12 +1390,12 @@ subroutine get_pseudo_inverse(A, LDA, m, n, C, LDC, cutoff)
   !$OMP END DO
   !$OMP END PARALLEL
 
-  call dgemm("N", "N", m, n, n_svd, 1.d0, U, m, Vt, n, 0.d0, C, LDC)
+  call dgemm('T', 'T', n, m, n_svd, 1.d0, Vt, size(Vt,1), U, size(U,1), 0.d0, C, size(C,1))
 
 !  C = 0.d0
 !  do i=1,m
 !    do j=1,n
-!      do k=1,n
+!      do k=1,n_svd
 !        C(j,i) = C(j,i) + U(i,k) * D(k) * Vt(k,j)
 !      enddo
 !    enddo