From a62afac1f058ad8ea95d10c948b701fd2af01ed8 Mon Sep 17 00:00:00 2001 From: Hans Pabst Date: Tue, 30 Jul 2024 12:42:39 +0200 Subject: [PATCH] CALL libgrpp_init(). --- src/libgrpp_integrals.F | 10 +++++++++- 1 file changed, 9 insertions(+), 1 deletion(-) diff --git a/src/libgrpp_integrals.F b/src/libgrpp_integrals.F index 0e82388707..3bbd2e3fe3 100644 --- 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