From b01b7d4d55d62c13f1b4493d6a14423d39b624bb Mon Sep 17 00:00:00 2001 From: eginer Date: Sat, 22 Oct 2022 19:51:56 +0200 Subject: [PATCH] minor assert fixed --- src/ao_many_one_e_ints/ao_gaus_gauss.irp.f | 2 +- src/tc_keywords/j1b_pen.irp.f | 3 ++- src/tc_keywords/tc_keywords.irp.f | 1 + 3 files changed, 4 insertions(+), 2 deletions(-) diff --git a/src/ao_many_one_e_ints/ao_gaus_gauss.irp.f b/src/ao_many_one_e_ints/ao_gaus_gauss.irp.f index c058d0d8..fde4daa7 100644 --- a/src/ao_many_one_e_ints/ao_gaus_gauss.irp.f +++ b/src/ao_many_one_e_ints/ao_gaus_gauss.irp.f @@ -170,7 +170,7 @@ double precision function overlap_gauss_r12_ao_with1s(B_center, beta, D_center, double precision, external :: overlap_gauss_r12, overlap_gauss_r12_ao - ASSERT(beta .gt. 0.d0) + ASSERT(beta .ge. 0.d0) if(beta .lt. 1d-10) then overlap_gauss_r12_ao_with1s = overlap_gauss_r12_ao(D_center, delta, i, j) return diff --git a/src/tc_keywords/j1b_pen.irp.f b/src/tc_keywords/j1b_pen.irp.f index 57220245..faf8ffde 100644 --- a/src/tc_keywords/j1b_pen.irp.f +++ b/src/tc_keywords/j1b_pen.irp.f @@ -47,10 +47,11 @@ BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ] integer :: i do i = 1, nucl_num - j1b_pen(i) = 1d5 + j1b_pen(i) = 1.d0 enddo endif + print*,'j1b_pen = ',j1b_pen END_PROVIDER diff --git a/src/tc_keywords/tc_keywords.irp.f b/src/tc_keywords/tc_keywords.irp.f index 3bc68550..d8b862f5 100644 --- a/src/tc_keywords/tc_keywords.irp.f +++ b/src/tc_keywords/tc_keywords.irp.f @@ -4,4 +4,5 @@ program tc_keywords ! TODO : Put the documentation of the program here END_DOC print *, 'Hello world' + provide j1b_pen end