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https://github.com/pfloos/quack
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RPAx AC vs Tr
This commit is contained in:
parent
8dfd69db80
commit
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@ -2,4 +2,4 @@
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2 7 7 0 0
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2 7 7 0 0
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# Znuc x y z
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# Znuc x y z
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N 0. 0. 0.
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N 0. 0. 0.
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N 0. 0. 2.0
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N 0. 0. 1.8
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84
input/basis
84
input/basis
@ -1,26 +1,58 @@
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1 3
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1 6
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S 3 1.00
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S 8 1.00
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0.9910616896D+02 0.1543289673D+00
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9046.0000000 0.0007000
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0.1805231239D+02 0.5353281423D+00
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1357.0000000 0.0053890
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0.4885660238D+01 0.4446345422D+00
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309.3000000 0.0274060
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S 3 1.00
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87.7300000 0.1032070
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0.3780455879D+01 -0.9996722919D-01
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28.5600000 0.2787230
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0.8784966449D+00 0.3995128261D+00
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10.2100000 0.4485400
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0.2857143744D+00 0.7001154689D+00
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3.8380000 0.2782380
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P 3 1.00
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0.7466000 0.0154400
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0.3780455879D+01 0.1559162750D+00
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S 8 1.00
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0.8784966449D+00 0.6076837186D+00
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9046.0000000 -0.0001530
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0.2857143744D+00 0.3919573931D+00
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1357.0000000 -0.0012080
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2 3
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309.3000000 -0.0059920
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S 3 1.00
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87.7300000 -0.0245440
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0.9910616896D+02 0.1543289673D+00
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28.5600000 -0.0674590
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0.1805231239D+02 0.5353281423D+00
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10.2100000 -0.1580780
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0.4885660238D+01 0.4446345422D+00
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3.8380000 -0.1218310
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S 3 1.00
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0.7466000 0.5490030
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0.3780455879D+01 -0.9996722919D-01
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S 1 1.00
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0.8784966449D+00 0.3995128261D+00
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0.2248000 1.0000000
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0.2857143744D+00 0.7001154689D+00
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P 3 1.00
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P 3 1.00
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13.5500000 0.0399190
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0.3780455879D+01 0.1559162750D+00
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2.9170000 0.2171690
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0.8784966449D+00 0.6076837186D+00
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0.7973000 0.5103190
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0.2857143744D+00 0.3919573931D+00
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P 1 1.00
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0.2185000 1.0000000
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D 1 1.00
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0.8170000 1.0000000
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2 6
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S 8 1.00
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9046.0000000 0.0007000
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1357.0000000 0.0053890
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309.3000000 0.0274060
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87.7300000 0.1032070
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28.5600000 0.2787230
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10.2100000 0.4485400
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3.8380000 0.2782380
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0.7466000 0.0154400
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S 8 1.00
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9046.0000000 -0.0001530
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1357.0000000 -0.0012080
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309.3000000 -0.0059920
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87.7300000 -0.0245440
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28.5600000 -0.0674590
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10.2100000 -0.1580780
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3.8380000 -0.1218310
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0.7466000 0.5490030
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S 1 1.00
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0.2248000 1.0000000
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P 3 1.00
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13.5500000 0.0399190
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2.9170000 0.2171690
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0.7973000 0.5103190
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P 1 1.00
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0.2185000 1.0000000
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D 1 1.00
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0.8170000 1.0000000
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@ -5,11 +5,11 @@
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# CCD CCSD CCSD(T) ringCCD ladderCCD
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# CCD CCSD CCSD(T) ringCCD ladderCCD
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F F F F F
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F F F F F
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# CIS RPA RPAx ppRPA ADC
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# CIS RPA RPAx ppRPA ADC
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F T T F F
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T T T F F
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# GF2 GF3
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# GF2 GF3
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F F
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F F
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# G0W0 evGW qsGW
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# G0W0 evGW qsGW
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F F F
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T F F
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# G0T0 evGT qsGT
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# G0T0 evGT qsGT
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F F F
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F F F
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# MCMP2
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# MCMP2
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@ -2,4 +2,4 @@
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2 7 7 0 0
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2 7 7 0 0
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# Znuc x y z
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# Znuc x y z
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N 0. 0. 0.
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N 0. 0. 0.
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N 0. 0. 2.0
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N 0. 0. 1.8
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@ -11,6 +11,6 @@
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# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
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# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
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64 0.00001 T 5 F F T F F F F 0.000
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64 0.00001 T 5 F F T F F F F 0.000
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# ACFDT: AC Kx XBS
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# ACFDT: AC Kx XBS
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T T T
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T F F
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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1000000 100000 10 0.3 10000 1234 T
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1000000 100000 10 0.3 10000 1234 T
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84
input/weight
84
input/weight
@ -1,26 +1,58 @@
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1 3
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1 6
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S 3 1.00
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S 8 1.00
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0.9910616896D+02 0.1543289673D+00
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9046.0000000 0.0007000
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0.1805231239D+02 0.5353281423D+00
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1357.0000000 0.0053890
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0.4885660238D+01 0.4446345422D+00
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309.3000000 0.0274060
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S 3 1.00
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87.7300000 0.1032070
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0.3780455879D+01 -0.9996722919D-01
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28.5600000 0.2787230
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0.8784966449D+00 0.3995128261D+00
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10.2100000 0.4485400
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0.2857143744D+00 0.7001154689D+00
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3.8380000 0.2782380
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P 3 1.00
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0.7466000 0.0154400
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0.3780455879D+01 0.1559162750D+00
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S 8 1.00
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0.8784966449D+00 0.6076837186D+00
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9046.0000000 -0.0001530
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0.2857143744D+00 0.3919573931D+00
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1357.0000000 -0.0012080
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2 3
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309.3000000 -0.0059920
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S 3 1.00
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87.7300000 -0.0245440
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0.9910616896D+02 0.1543289673D+00
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28.5600000 -0.0674590
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0.1805231239D+02 0.5353281423D+00
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10.2100000 -0.1580780
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0.4885660238D+01 0.4446345422D+00
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3.8380000 -0.1218310
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S 3 1.00
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0.7466000 0.5490030
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0.3780455879D+01 -0.9996722919D-01
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S 1 1.00
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0.8784966449D+00 0.3995128261D+00
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0.2248000 1.0000000
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0.2857143744D+00 0.7001154689D+00
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P 3 1.00
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P 3 1.00
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13.5500000 0.0399190
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0.3780455879D+01 0.1559162750D+00
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2.9170000 0.2171690
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0.8784966449D+00 0.6076837186D+00
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0.7973000 0.5103190
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0.2857143744D+00 0.3919573931D+00
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P 1 1.00
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0.2185000 1.0000000
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D 1 1.00
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0.8170000 1.0000000
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2 6
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S 8 1.00
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9046.0000000 0.0007000
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1357.0000000 0.0053890
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309.3000000 0.0274060
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87.7300000 0.1032070
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28.5600000 0.2787230
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10.2100000 0.4485400
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3.8380000 0.2782380
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0.7466000 0.0154400
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S 8 1.00
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9046.0000000 -0.0001530
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1357.0000000 -0.0012080
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309.3000000 -0.0059920
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87.7300000 -0.0245440
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28.5600000 -0.0674590
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10.2100000 -0.1580780
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3.8380000 -0.1218310
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0.7466000 0.5490030
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S 1 1.00
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0.2248000 1.0000000
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P 3 1.00
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13.5500000 0.0399190
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2.9170000 0.2171690
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0.7973000 0.5103190
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P 1 1.00
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0.2185000 1.0000000
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D 1 1.00
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0.8170000 1.0000000
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@ -18,7 +18,13 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,r
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integer :: ia
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integer :: ia
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double precision :: trace_matrix
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double precision :: trace_matrix
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double precision,allocatable :: A(:,:),B(:,:),ApB(:,:),AmB(:,:),AmBSq(:,:),Z(:,:)
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double precision,allocatable :: A(:,:)
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double precision,allocatable :: B(:,:)
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double precision,allocatable :: ApB(:,:)
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double precision,allocatable :: AmB(:,:)
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double precision,allocatable :: AmBSq(:,:)
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double precision,allocatable :: AmBIv(:,:)
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double precision,allocatable :: Z(:,:)
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! Output variables
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! Output variables
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@ -27,10 +33,9 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,r
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double precision,intent(out) :: XpY(nS,nS)
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double precision,intent(out) :: XpY(nS,nS)
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double precision,intent(out) :: XmY(nS,nS)
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double precision,intent(out) :: XmY(nS,nS)
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! Memory allocation
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! Memory allocation
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allocate(A(nS,nS),B(nS,nS),ApB(nS,nS),AmB(nS,nS),AmBSq(nS,nS),Z(nS,nS))
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allocate(A(nS,nS),B(nS,nS),ApB(nS,nS),AmB(nS,nS),AmBSq(nS,nS),AmBIv(nS,nS),Z(nS,nS))
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! Build A and B matrices
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! Build A and B matrices
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@ -57,32 +62,33 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,r
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call diagonalize_matrix(nS,AmB,Omega)
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call diagonalize_matrix(nS,AmB,Omega)
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if(minval(Omega) < 0d0) &
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if(minval(Omega) < 0d0) &
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call print_warning('You may have instabilities in linear response!!')
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call print_warning('You may have instabilities in linear response: A-B is not positive definite!!')
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do ia=1,nS
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do ia=1,nS
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if(Omega(ia) < 0d0) Omega(ia) = 0d0
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if(Omega(ia) < 0d0) Omega(ia) = 0d0
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end do
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end do
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call ADAt(nS,AmB,sqrt(Omega),AmBSq)
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call ADAt(nS,AmB,1d0*sqrt(Omega),AmBSq)
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call ADAt(nS,AmB,1d0/sqrt(Omega),AmBIv)
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Z = matmul(AmBSq,matmul(ApB,AmBSq))
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Z = matmul(AmBSq,matmul(ApB,AmBSq))
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call diagonalize_matrix(nS,Z,Omega)
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call diagonalize_matrix(nS,Z,Omega)
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if(minval(Omega) < 0d0) &
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if(minval(Omega) < 0d0) &
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call print_warning('You may have instabilities in linear response!!')
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call print_warning('You may have instabilities in linear response: negative excitations!!')
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do ia=1,nS
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do ia=1,nS
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if(Omega(ia) < 0d0) Omega(ia) = 0d0
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if(Omega(ia) < 0d0) Omega(ia) = 0d0
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end do
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end do
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Omega = sqrt(Omega)
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Omega = sqrt(Omega)
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XpY = matmul(transpose(Z),AmBSq)
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XpY = matmul(transpose(Z),AmBSq)
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call DA(nS,1d0/sqrt(Omega),XpY)
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call DA(nS,1d0/sqrt(Omega),XpY)
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call ADAt(nS,AmB,1d0/sqrt(Omega),AmBSq)
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XmY = matmul(transpose(Z),AmBIv)
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XmY = matmul(transpose(Z),AmBSq)
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call DA(nS,1d0*sqrt(Omega),XmY)
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call DA(nS,sqrt(Omega),XmY)
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! Compute the RPA correlation energy
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! Compute the RPA correlation energy
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