From 8f1d05c6286ea1387c0d6e675e54e47d53616478 Mon Sep 17 00:00:00 2001 From: "puzhichen.996" Date: Tue, 25 Feb 2025 11:25:26 +0800 Subject: [PATCH] add the example of tddft gradient --- examples/26-tddft.py | 2 +- examples/27-tddft_grad.py | 18 +++++++++++++++--- 2 files changed, 16 insertions(+), 4 deletions(-) diff --git a/examples/26-tddft.py b/examples/26-tddft.py index 62837a38..30d60c41 100644 --- a/examples/26-tddft.py +++ b/examples/26-tddft.py @@ -39,7 +39,7 @@ print('------------------- TDDFT -----------------------------') td = mf.TDDFT().set(nstates=5) assert td.device == 'gpu' -e_tddft = td.kernel()[0] # [ 7.51061148 9.42243504 9.76601005 11.74384344 13.5974535 ] +e_tddft = td.kernel()[0] # [ 7.51061679 9.42244054 9.76601486 11.7438481 13.59746126] print('5 TDDFT excitation energy by GPU4PySCF') print('------------------- TDA -----------------------------') diff --git a/examples/27-tddft_grad.py b/examples/27-tddft_grad.py index abf4bf91..6ca31850 100644 --- a/examples/27-tddft_grad.py +++ b/examples/27-tddft_grad.py @@ -39,12 +39,17 @@ print('------------------- TDDFT -----------------------------') td = mf.TDDFT().set(nstates=5) assert td.device == 'gpu' -td.lindep=1.0E-6 -e_tddft = td.kernel()[0] # [ 7.51061148 9.42243504 9.76601005 11.74384344 13.5974535 ] +e_tddft = td.kernel()[0] # [ 7.51061679 9.42244054 9.76601486 11.7438481 13.59746126] print('The gradient of first TDDFT excitation energy by GPU4PySCF') g = td.nuc_grad_method() g.kernel() """ +--------- TDDFT gradients for state 1 ---------- + x y z +0 O -0.0000000000 -0.0000000000 -0.0905260686 +1 H 0.0605260326 0.0000000000 0.0452632584 +2 H -0.0605260326 0.0000000000 0.0452632584 +---------------------------------------------- """ print('------------------- TDA -----------------------------') @@ -54,4 +59,11 @@ print('The gradient of first TDA excitation energy by GPU4PySCF') g = td.nuc_grad_method() g.kernel() - +""" +--------- TDA gradients for state 1 ---------- + x y z +0 O -0.0000000000 0.0000000000 -0.0901093713 +1 H 0.0598455827 -0.0000000000 0.0450549086 +2 H -0.0598455827 -0.0000000000 0.0450549086 +---------------------------------------------- +""" \ No newline at end of file