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This commit is contained in:
Eric Bylaska 2013-03-18 18:20:44 +00:00
parent 48358b7472
commit 4116e506ad
1 changed files with 2 additions and 3 deletions
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5
src/nwpw/pspw/lib/exchange-correlation/nwpw_meta_gga.F
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@ -217,13 +217,12 @@
> dcpl_mb(dpsi(1)))
* **** compute dpsi(r,1:3) ****
call Pack_c_SMul1(1,scal1,dcpl_mb(dpsi(1)))
call Pack_c_SMul1(1,scal2,dcpl_mb(dpsi(1)))
call Pack_c_unpack(1,dcpl_mb(dpsi(1)))
call D3dB_cr_fft3b(1,dcpl_mb(dpsi(1)))
* **** multiply dpsi(r,1:3) = dfdtau(r,ms)*dpsi(r,1:3) ****
call D3dB_rr_Mul2(1,dbl_mb(dfdtau(1)+(ms-1)*n2ft3d),
> dcpl_mb(dpsi(1)),
> dcpl_mb(dpsi(1)))
* **** compute dpsi(G,1:3) ****
@ -232,7 +231,7 @@
call Pack_c_pack(1,dcpl_mb(dpsi(1)))
* **** compute Hpsi = grad dot dpsi(G) ****
call Pack_c_SMul1(1,scal2,dcpl_mb(dpsi(1)))
call Pack_c_SMul1(1,scal1,dcpl_mb(dpsi(1)))
call Pack_tc_iMul2(1,dbl_mb(G(xyz)),
> dcpl_mb(dpsi(1)))
call Pack_cc_Sum2(1,dcpl_mb(dpsi(1)),Hpsi(1+(n-1)*npack1))