From dad41638080f2a836ea670c0c8d9a406f281a0b6 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 27 Oct 2010 18:16:57 +0200 Subject: [PATCH] Improved AO overlap --- EZFIO.tar.gz | Bin 54926 -> 49339 bytes bin/to_ezfio.exe | Bin 96854 -> 96866 bytes src/eplf_function.irp.f | 24 +----------------------- src/overlap.irp.f | 19 ++++++++++++++----- version | 2 +- 5 files changed, 16 insertions(+), 29 deletions(-) diff --git a/EZFIO.tar.gz b/EZFIO.tar.gz index 35e6d6dd94a3e595542986e5acf2d0fb70dd522b..8efc88500d2d7367ece83d0c83fabc73fbac8db0 100644 GIT binary patch literal 49339 zcmV)1K+V4&iwFRX7RXEh1MFLSbK6Fe&%c>ZF{P+BREnfT$&a;F-ZD*-Ht+OWQi|8B zbIC(sNX{ArxEMe(UH9RyA2WDRq~l~0-_@;IyDctz43~j>rhUZ5I!~s!Vouh+}yc&1CWQEUj z`k-qky^FufmK=`8-P0a?;V^(3SFs_d046U~9?7wq085%Zsnhv$Q>FY-LZy_bquXTN*=tAO5dDO-<6aiF_yj^e34vN-8fS91F~01A2kn&!1E0c;WUD7_8o-jv?&wwja!PAdoZXD~DvVUvZ0|OH?vKX9^RsOWI$uDfv-!F_{L6l*Z};Ooii8Lv ztzyvEXSL<@L~B^UeO?2e@7K8Nu&gRESZhUFfNdaM@NSZ?fCTVdE1h!AevpA3RRE69 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ASSERT (b>0.) @@ -153,15 +153,24 @@ double precision function primitive_overlap_oneD(a,xa,i,b,xb,j) xp = (a*xa+b*xb) inv_p = 1.d0/p xp = xp*inv_p - S(0,0) = dexp(-a*b*inv_p*(xa-xb)**2)* dsqrt(pi*inv_p) + + c = a*b*inv_p*(xa-xb)**2 +!if ( c > 32.d0 ) then ! Cut-off on exp(-32) +! primitive_overlap_oneD = 0.d0 +! return +!endif + + c = dexp(-c) + + S(0,0) = 1.d0 ! Obara-Saika recursion if (i>0) then - S(1,0) = (xp-xa) * S(0,0) + S(1,0) = xp-xa endif if (j>0) then - S(0,1) = (xp-xb) * S(0,0) + S(0,1) = xp-xb endif do ii=1,max(i,j) @@ -187,7 +196,7 @@ double precision function primitive_overlap_oneD(a,xa,i,b,xb,j) enddo enddo - primitive_overlap_oneD = S(i,j) + primitive_overlap_oneD = S(i,j)*c* dsqrt(pi*inv_p) end function diff --git a/version b/version index 4b3683c..e2e9306 100644 --- a/version +++ b/version @@ -1 +1 @@ -VERSION=1.0.3 +VERSION=1.0.4