diff --git a/Makefile b/Makefile index 4f045eb..ae6fb28 100644 --- a/Makefile +++ b/Makefile @@ -1,6 +1,7 @@ -IRPF90 = irpf90 -a #-d +IRPF90 = irpf90 # -a #-d FC = ifort -FCFLAGS= -O3 -xP +FCFLAGS= -O2 #-xT -fast-transcendentals + SRC= OBJ= diff --git a/debug.irp.f b/debug.irp.f index 3904f23..3a3a2f4 100644 --- a/debug.irp.f +++ b/debug.irp.f @@ -1,10 +1,9 @@ program debug implicit none - double precision :: ao_overlap + double precision :: eplf_integral, ao_overlap + PROVIDE ao_prim_num_max integer :: i,j - do i=1,ao_num - do j=1,ao_num - print *, i,j, ao_overlap_matrix(i,j) - enddo - enddo + read(*,*) i,j + print *, eplf_integral(i,j,eplf_gamma,point) + print *, ao_overlap(i,j) end diff --git a/overlap.irp.f b/overlap.irp.f index 646cf90..9122e95 100644 --- a/overlap.irp.f +++ b/overlap.irp.f @@ -33,8 +33,8 @@ double precision function primitive_overlap_oneD(a,xa,i,b,xb,j) integer :: ii, jj, kk, ll real :: xp real :: p - double precision :: S(0:i,0:j) - double precision :: inv_p, di(i), dj(j) + double precision :: S(0:i+1,0:j) + double precision :: inv_p, di(max(i,j)), dj(j) ASSERT (a>0.) ASSERT (b>0.) @@ -74,7 +74,8 @@ double precision function primitive_overlap_oneD(a,xa,i,b,xb,j) endif do jj=1,j - do ii=1,i + S(1,jj) = (xp-xa) * S(0,jj) + di(jj) * S(0,jj-1) + do ii=2,i S(ii,jj) = (xp-xa) * S(ii-1,jj) + di(ii-1) * S(ii-2,jj) + di(jj) * S(ii-1,jj-1) enddo enddo diff --git a/test/QCIO_File/random/number b/test/QCIO_File/random/number index 717db7b..484d3ef 100644 --- a/test/QCIO_File/random/number +++ b/test/QCIO_File/random/number @@ -1 +1 @@ - 0.980820489500000E+10 + 0.539373520750000E+11 diff --git a/test/QCIO_File/random/seed.gz b/test/QCIO_File/random/seed.gz index b4db500..d7af3b3 100644 Binary files a/test/QCIO_File/random/seed.gz and b/test/QCIO_File/random/seed.gz differ diff --git a/test/QCIO_File/simulation/time_step b/test/QCIO_File/simulation/time_step index 73773ba..252b7fc 100644 --- a/test/QCIO_File/simulation/time_step +++ b/test/QCIO_File/simulation/time_step @@ -1 +1 @@ - 2.000000000000000E-01 + 0.596046447753906E+00 diff --git a/test/QCIO_File/walker/coord.gz b/test/QCIO_File/walker/coord.gz index 8106bcd..00bc4c6 100644 Binary files a/test/QCIO_File/walker/coord.gz and b/test/QCIO_File/walker/coord.gz differ diff --git a/test/QCIO_File/walker/num_walk b/test/QCIO_File/walker/num_walk index a398d66..2dc6a89 100644 --- a/test/QCIO_File/walker/num_walk +++ b/test/QCIO_File/walker/num_walk @@ -1 +1 @@ - 1000 + 10