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does mp2 for testing triples

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This commit is contained in:
Jeff Nichols 2000-05-09 00:05:30 +00:00
parent b5eb52af7b
commit 1ad4c9ae00
1 changed files with 17 additions and 1 deletions
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18
src/develop/uccsdtest.F
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@ -1,6 +1,6 @@
logical function uccsdtest(rtdb)
*
* $Id: uccsdtest.F,v 1.14 2000-05-08 05:53:36 d3g681 Exp $
* $Id: uccsdtest.F,v 1.15 2000-05-09 00:05:30 d3h449 Exp $
*
implicit none
#include "global.fh"
@ -457,6 +457,16 @@ c
$ dbl_mb(k_bmos),dbl_mb(k_amos),
$ dbl_mb(k_bmos),dbl_mb(k_amos),
$ dbl_mb(k_iba), 'Dirac')
c
c test amplitudes
c
call uccsdtest_mp2(
$ nmo,
$ noa, nob, nva, nvb,
$ dbl_mb(k_aeval), dbl_mb(k_beval),
$ dbl_mb(k_iaa), dbl_mb(k_ibb), dbl_mb(k_iab),
$ dbl_mb(k_t1a), dbl_mb(k_t1b),
$ dbl_mb(k_t2aa),dbl_mb(k_t2bb),dbl_mb(k_t2ab))
c
energyaaa = uccsdtest_triples_pure(
$ nmo,
@ -2283,6 +2293,12 @@ c
& spin, spin, spin, t_buf)
call uccsdt_get_3x(k_blk, a_blk, b_blk,
& spin, spin, spin, int_buf)
C**** call writeblock('t2_ecji', t_buf,
C**** & e_blk_lo, e_blk_hi, c_blk_lo, c_blk_hi,
C**** & j_blk_lo, j_blk_hi, i_blk_lo, i_blk_hi)
C**** call writeblock('int_ekab', int_buf,
C**** & e_blk_lo, e_blk_hi, k_blk_lo, k_blk_hi,
C**** & a_blk_lo, a_blk_hi, b_blk_lo, b_blk_hi)
call w_t2_ecji_int_ekab
& (w, t_buf, int_buf,
& a_blk_lo, a_blk_hi, b_blk_lo, b_blk_hi,