CALL libgrpp_init().

hfp · Jul 30, 2024 · a62afac · a62afac
1 parent 43d0134
commit a62afac
Showing 1 changed file with 9 additions and 1 deletion.
diff --git a/src/libgrpp_integrals.F b/src/libgrpp_integrals.F
@@ -16,7 +16,7 @@ MODULE libgrpp_integrals
    USE orbital_pointers, ONLY: nco, &
                                ncoset
 #if defined(__LIBGRPP)
-   USE libgrpp, ONLY: libgrpp_type1_integrals, libgrpp_type2_integrals, &
+   USE libgrpp, ONLY: libgrpp_init, libgrpp_type1_integrals, libgrpp_type2_integrals, &
                       libgrpp_type1_integrals_gradient, libgrpp_type2_integrals_gradient
 #endif
 #include "./base/base_uses.f90"
@@ -91,6 +91,8 @@ SUBROUTINE libgrpp_local_integrals(la_max_set, la_min_set, npgfa, rpgfa, zeta, &
       REAL(dp), ALLOCATABLE, DIMENSION(:)                :: tmp, tmpx, tmpy, tmpz
       REAL(dp), DIMENSION(3)                             :: ra, rb, rc
 
+      CALL libgrpp_init()
+
       calc_forces = .FALSE.
       IF (PRESENT(pab) .AND. PRESENT(force_a) .AND. PRESENT(force_b)) calc_forces = .TRUE.
 
@@ -330,6 +332,8 @@ SUBROUTINE libgrpp_semilocal_integrals(la_max_set, la_min_set, npgfa, rpgfa, zet
       REAL(dp), ALLOCATABLE, DIMENSION(:)                :: tmp, tmpx, tmpz, tmpy
       REAL(dp), DIMENSION(3)                             :: ra, rb, rc
 
+      CALL libgrpp_init()
+
       calc_forces = .FALSE.
       IF (PRESENT(pab) .AND. PRESENT(force_a) .AND. PRESENT(force_b)) calc_forces = .TRUE.
 
@@ -576,6 +580,8 @@ SUBROUTINE libgrpp_local_forces_ref(la_max_set, la_min_set, npgfa, rpgfa, zeta,
       REAL(dp), ALLOCATABLE, DIMENSION(:, :)             :: vab_f, tmpx, tmpy, tmpz
       REAL(dp), DIMENSION(3)                             :: ra, rb, rc
 
+      CALL libgrpp_init()
+
       !Contains the integrals necessary for the forces, with angular momenta from lmin-1 to lmax+1
       ALLOCATE (vab_f(npgfa*ncoset(la_max_set + 1), npgfb*ncoset(lb_max_set + 1)))
       vab_f(:, :) = 0.0_dp
@@ -776,6 +782,8 @@ SUBROUTINE libgrpp_semilocal_forces_ref(la_max_set, la_min_set, npgfa, rpgfa, ze
       REAL(dp), ALLOCATABLE, DIMENSION(:, :)             :: vab_f, tmpx, tmpy, tmpz
       REAL(dp), DIMENSION(3)                             :: ra, rb, rc
 
+      CALL libgrpp_init()
+
       !Contains the integrals necessary for the forces, with angular momenta from lmin-1 to lmax+1
       ALLOCATE (vab_f(npgfa*ncoset(la_max_set + 1), npgfb*ncoset(lb_max_set + 1)))
       vab_f(:, :) = 0.0_dp