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https://github.com/pfloos/quack
synced 2024-11-06 22:24:03 +01:00
dynamic screening in BSE
This commit is contained in:
parent
e855727d8a
commit
01e9f785c2
@ -1,5 +1,5 @@
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# nAt nEla nElb nCore nRyd
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# nAt nEla nElb nCore nRyd
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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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C 0. 0. 0.
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C 0. 0. -1.24942055
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O 0. 0. 2.8
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O 0. 0. 0.89266692
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@ -1,6 +1,6 @@
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# nAt nEla nElb nCore nRyd
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# nAt nEla nElb nCore nRyd
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3 5 5 0 0
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3 5 5 0 0
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# Znuc x y z
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# Znuc x y z
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O. 0. 0. 0.
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O 0. 0. -0.13209669
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H -1.430428706 0. -1.107156965
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H 0. 1.43152878 0.97970006
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H 1.430428706 0. -1.107156965
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H 0. -1.43152878 0.97970006
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@ -1,5 +1,5 @@
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# nAt nEla nElb nCore nRyd
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# nAt nEla nElb nCore nRyd
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2 9 9 0 0
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2 9 9 0 0
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# Znuc x y z
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# Znuc x y z
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H 0. 0. 0.
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H 0. 0. -0.02489783
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Cl 0. 0. 3.2
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Cl 0. 0. 2.38483140
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@ -1,5 +1,5 @@
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# nAt nEla nElb nCore nRyd
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# nAt nEla nElb nCore nRyd
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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. -1.04008632
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N 0. 0. 2.5
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N 0. 0. +1.04008632
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86
input/basis
86
input/basis
@ -1,83 +1,9 @@
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1 5
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1 3
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S 3
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S 3
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1 13.0100000 0.0196850
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1 38.3600000 0.0238090
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2 1.9620000 0.1379770
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2 5.7700000 0.1548910
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3 0.4446000 0.4781480
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3 1.2400000 0.4699870
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S 1
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S 1
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1 0.1220000 1.0000000
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1 0.2976000 1.0000000
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S 1
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1 0.0297400 1.0000000
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P 1
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P 1
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1 0.7270000 1.0000000
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1 1.2750000 1.0000000
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P 1
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1 0.1410000 1.0000000
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2 9
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S 8
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1 9046.0000000 0.0007000
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2 1357.0000000 0.0053890
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3 309.3000000 0.0274060
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4 87.7300000 0.1032070
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5 28.5600000 0.2787230
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6 10.2100000 0.4485400
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7 3.8380000 0.2782380
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8 0.7466000 0.0154400
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S 8
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1 9046.0000000 -0.0001530
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2 1357.0000000 -0.0012080
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3 309.3000000 -0.0059920
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4 87.7300000 -0.0245440
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5 28.5600000 -0.0674590
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6 10.2100000 -0.1580780
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7 3.8380000 -0.1218310
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8 0.7466000 0.5490030
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S 1
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1 0.2248000 1.0000000
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S 1
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1 0.0612400 1.0000000
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P 3
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1 13.5500000 0.0399190
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2 2.9170000 0.2171690
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3 0.7973000 0.5103190
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P 1
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1 0.2185000 1.0000000
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P 1
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1 0.0561100 1.0000000
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D 1
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1 0.8170000 1.0000000
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D 1
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1 0.2300000 1.0000000
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3 9
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S 8
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1 11720.0000000 0.0007100
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2 1759.0000000 0.0054700
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3 400.8000000 0.0278370
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4 113.7000000 0.1048000
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5 37.0300000 0.2830620
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6 13.2700000 0.4487190
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7 5.0250000 0.2709520
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8 1.0130000 0.0154580
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S 8
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1 11720.0000000 -0.0001600
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2 1759.0000000 -0.0012630
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3 400.8000000 -0.0062670
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4 113.7000000 -0.0257160
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5 37.0300000 -0.0709240
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6 13.2700000 -0.1654110
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7 5.0250000 -0.1169550
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8 1.0130000 0.5573680
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S 1
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1 0.3023000 1.0000000
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S 1
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1 0.0789600 1.0000000
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P 3
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1 17.7000000 0.0430180
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2 3.8540000 0.2289130
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3 1.0460000 0.5087280
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P 1
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1 0.2753000 1.0000000
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P 1
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1 0.0685600 1.0000000
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D 1
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1 1.1850000 1.0000000
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D 1
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1 0.3320000 1.0000000
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@ -1,6 +1,4 @@
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# nAt nEla nElb nCore nRyd
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# nAt nEla nElb nCore nRyd
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3 8 8 0 0
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1 1 1 0 0
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# Znuc x y z
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# Znuc x y z
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H 1.18163475 0.00000000 -1.17386890
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He 0.0 0.0 0.0
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N -0.44776863 0.00000000 -0.03589263
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O 0.21099695 0.00000000 2.15462460
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@ -1,5 +1,3 @@
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3
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1
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H 0.6252942263 0.0000000000 -0.6211847152
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He 0.0000000000 0.0000000000 0.0000000000
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N -0.2369489718 0.0000000000 -0.0189935632
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O 0.1116547855 0.0000000000 1.1401783185
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@ -9,7 +9,7 @@
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# GF: maxSCF thresh DIIS n_diis lin renorm
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# GF: maxSCF thresh DIIS n_diis lin renorm
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256 0.00001 T 5 T 3
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256 0.00001 T 5 T 3
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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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256 0.00001 T 5 F F T F F F T 0.000
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256 0.00001 T 5 F F T F F F T 0.0
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# ACFDT: AC Kx XBS
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# ACFDT: AC Kx XBS
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F F T
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F F T
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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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86
input/weight
86
input/weight
@ -1,83 +1,9 @@
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1 5
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1 3
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S 3
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S 3
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1 13.0100000 0.0196850
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1 38.3600000 0.0238090
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2 1.9620000 0.1379770
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2 5.7700000 0.1548910
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3 0.4446000 0.4781480
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3 1.2400000 0.4699870
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S 1
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S 1
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1 0.1220000 1.0000000
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1 0.2976000 1.0000000
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S 1
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1 0.0297400 1.0000000
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P 1
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P 1
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1 0.7270000 1.0000000
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1 1.2750000 1.0000000
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P 1
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1 0.1410000 1.0000000
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2 9
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S 8
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1 9046.0000000 0.0007000
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2 1357.0000000 0.0053890
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3 309.3000000 0.0274060
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4 87.7300000 0.1032070
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5 28.5600000 0.2787230
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6 10.2100000 0.4485400
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7 3.8380000 0.2782380
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8 0.7466000 0.0154400
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S 8
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1 9046.0000000 -0.0001530
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2 1357.0000000 -0.0012080
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3 309.3000000 -0.0059920
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4 87.7300000 -0.0245440
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5 28.5600000 -0.0674590
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6 10.2100000 -0.1580780
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7 3.8380000 -0.1218310
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8 0.7466000 0.5490030
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S 1
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1 0.2248000 1.0000000
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S 1
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1 0.0612400 1.0000000
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P 3
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1 13.5500000 0.0399190
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2 2.9170000 0.2171690
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3 0.7973000 0.5103190
|
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P 1
|
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1 0.2185000 1.0000000
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P 1
|
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1 0.0561100 1.0000000
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D 1
|
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1 0.8170000 1.0000000
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D 1
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1 0.2300000 1.0000000
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3 9
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S 8
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1 11720.0000000 0.0007100
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2 1759.0000000 0.0054700
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3 400.8000000 0.0278370
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4 113.7000000 0.1048000
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5 37.0300000 0.2830620
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6 13.2700000 0.4487190
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7 5.0250000 0.2709520
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8 1.0130000 0.0154580
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S 8
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1 11720.0000000 -0.0001600
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2 1759.0000000 -0.0012630
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3 400.8000000 -0.0062670
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4 113.7000000 -0.0257160
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5 37.0300000 -0.0709240
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6 13.2700000 -0.1654110
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7 5.0250000 -0.1169550
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8 1.0130000 0.5573680
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S 1
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1 0.3023000 1.0000000
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S 1
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1 0.0789600 1.0000000
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P 3
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1 17.7000000 0.0430180
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2 3.8540000 0.2289130
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3 1.0460000 0.5087280
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P 1
|
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1 0.2753000 1.0000000
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P 1
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1 0.0685600 1.0000000
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D 1
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1 1.1850000 1.0000000
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D 1
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1 0.3320000 1.0000000
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@ -1,5 +1,5 @@
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subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
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subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
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nBas,nC,nO,nV,nR,nS,ERI,eW,eGW,OmRPA,XpY,XmY,rho,EcRPA,EcBSE)
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nBas,nC,nO,nV,nR,nS,ERI,eW,eGW,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,EcRPA,EcBSE)
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! Compute the Bethe-Salpeter excitation energies
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! Compute the Bethe-Salpeter excitation energies
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@ -19,14 +19,17 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision :: OmRPA(nS,nspin)
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double precision :: OmRPA(nS,nspin)
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double precision :: XpY(nS,nS,nspin)
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double precision :: XpY_RPA(nS,nS,nspin)
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double precision :: XmY(nS,nS,nspin)
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double precision :: XmY_RPA(nS,nS,nspin)
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double precision :: rho(nBas,nBas,nS,nspin)
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double precision :: rho_RPA(nBas,nBas,nS,nspin)
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! Local variables
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! Local variables
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integer :: ispin
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integer :: ispin
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double precision,allocatable :: OmBSE(:,:)
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double precision,allocatable :: OmBSE(:,:)
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double precision,allocatable :: XpY_BSE(:,:,:)
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double precision,allocatable :: XmY_BSE(:,:,:)
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double precision,allocatable :: rho_BSE(:,:,:,:)
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! Output variables
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! Output variables
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@ -35,7 +38,7 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
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! Memory allocation
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! Memory allocation
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allocate(OmBSE(nS,nspin))
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allocate(OmBSE(nS,nspin),XpY_BSE(nS,nS,nspin),XmY_BSE(nS,nS,nspin),rho_BSE(nBas,nBas,nS,nspin))
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!-------------------
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!-------------------
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! Singlet manifold
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! Singlet manifold
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@ -46,19 +49,25 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
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ispin = 1
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ispin = 1
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EcBSE(ispin) = 0d0
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EcBSE(ispin) = 0d0
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! Compute RPA screening
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call linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
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call linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
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rho(:,:,:,ispin),EcRPA(ispin),OmRPA(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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rho_RPA(:,:,:,ispin),EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA(:,:,ispin),rho_RPA(:,:,:,ispin))
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! Compute BSE excitation energies
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OmBSE(:,ispin) = OmRPA(:,ispin)
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OmBSE(:,ispin) = OmRPA(:,ispin)
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call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
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call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
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rho(:,:,:,ispin),EcBSE(ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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rho_RPA(:,:,:,ispin),EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
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call print_excitation('BSE ',ispin,nS,OmBSE(:,ispin))
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call print_excitation('BSE ',ispin,nS,OmBSE(:,ispin))
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! call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_BSE(:,:,ispin),rho_BSE(:,:,:,ispin))
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! Compute dynamic correction for BSE via perturbation theory
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! Compute dynamic correction for BSE via perturbation theory
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call Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,OmRPA(:,ispin),OmBSE(:,ispin), &
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call Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
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XpY(:,:,ispin),XmY(:,:,ispin),rho(:,:,:,ispin))
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XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
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end if
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end if
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@ -71,19 +80,25 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
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ispin = 2
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ispin = 2
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EcBSE(ispin) = 0d0
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EcBSE(ispin) = 0d0
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! Compute RPA screening
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call linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
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call linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
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rho(:,:,:,ispin),EcRPA(ispin),OmRPA(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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rho_RPA(:,:,:,ispin),EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA(:,:,ispin),rho_RPA(:,:,:,ispin))
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! Compute BSE excitation energies
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OmBSE(:,ispin) = OmRPA(:,ispin)
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OmBSE(:,ispin) = OmRPA(:,ispin)
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call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
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call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
|
||||||
rho(:,:,:,ispin),EcBSE(ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
rho_RPA(:,:,:,ispin),EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||||
call print_excitation('BSE ',ispin,nS,OmBSE(:,ispin))
|
call print_excitation('BSE ',ispin,nS,OmBSE(:,ispin))
|
||||||
|
! call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_BSE(:,:,ispin),rho_BSE(:,:,:,ispin))
|
||||||
|
|
||||||
! Compute dynamic correction for BSE via perturbation theory
|
! Compute dynamic correction for BSE via perturbation theory
|
||||||
|
|
||||||
call Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,OmRPA(:,ispin),OmBSE(:,ispin), &
|
call Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
|
||||||
XpY(:,:,ispin),XmY(:,:,ispin),rho(:,:,:,ispin))
|
XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
|
||||||
|
|
||||||
|
|
||||||
end if
|
end if
|
||||||
|
@ -46,7 +46,4 @@ subroutine Bethe_Salpeter_A_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
! print*,'BSE A'
|
|
||||||
! call matout(nS,nS,A_lr)
|
|
||||||
|
|
||||||
end subroutine Bethe_Salpeter_A_matrix
|
end subroutine Bethe_Salpeter_A_matrix
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
subroutine Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,OmRPA,OmBSE,rho,A_lr)
|
subroutine Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,OmBSE,rho,A_dyn)
|
||||||
|
|
||||||
! Compute the dynamic part of the Bethe-Salpeter equation matrices
|
! Compute the dynamic part of the Bethe-Salpeter equation matrices
|
||||||
|
|
||||||
@ -10,21 +10,31 @@ subroutine Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,OmRPA,
|
|||||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
||||||
double precision,intent(in) :: eta
|
double precision,intent(in) :: eta
|
||||||
double precision,intent(in) :: lambda
|
double precision,intent(in) :: lambda
|
||||||
|
double precision,intent(in) :: eGW(nBas)
|
||||||
double precision,intent(in) :: OmRPA(nS)
|
double precision,intent(in) :: OmRPA(nS)
|
||||||
double precision,intent(in) :: OmBSE
|
double precision,intent(in) :: OmBSE
|
||||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||||
|
|
||||||
! Local variables
|
! Local variables
|
||||||
|
|
||||||
|
integer :: maxS
|
||||||
double precision :: chi
|
double precision :: chi
|
||||||
double precision :: eps
|
double precision :: eps
|
||||||
integer :: i,j,a,b,ia,jb,kc
|
integer :: i,j,a,b,ia,jb,kc
|
||||||
|
|
||||||
! Output variables
|
! Output variables
|
||||||
|
|
||||||
double precision,intent(out) :: A_lr(nS,nS)
|
double precision,intent(out) :: A_dyn(nS,nS)
|
||||||
|
|
||||||
A_lr(:,:) = 0d0
|
! Initialization
|
||||||
|
|
||||||
|
A_dyn(:,:) = 0d0
|
||||||
|
|
||||||
|
! Number of poles taken into account
|
||||||
|
|
||||||
|
maxS = nS
|
||||||
|
|
||||||
|
! Build dynamic A matrix
|
||||||
|
|
||||||
ia = 0
|
ia = 0
|
||||||
do i=nC+1,nO
|
do i=nC+1,nO
|
||||||
@ -36,27 +46,27 @@ subroutine Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,OmRPA,
|
|||||||
jb = jb + 1
|
jb = jb + 1
|
||||||
|
|
||||||
chi = 0d0
|
chi = 0d0
|
||||||
do kc=1,nS
|
do kc=1,maxS
|
||||||
|
|
||||||
eps = OmRPA(kc)**2 + eta**2
|
eps = OmRPA(kc)**2 + eta**2
|
||||||
chi = chi + rho(i,j,kc)*rho(a,b,kc)*OmRPA(kc)/eps
|
chi = chi + rho(i,j,kc)*rho(a,b,kc)*OmRPA(kc)/eps
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
A_lr(ia,jb) = A_lr(ia,jb) - 4d0*lambda*chi
|
A_dyn(ia,jb) = A_dyn(ia,jb) - 4d0*lambda*chi
|
||||||
|
|
||||||
chi = 0d0
|
chi = 0d0
|
||||||
do kc=1,nS
|
do kc=1,maxS
|
||||||
|
|
||||||
eps = (OmBSE - OmRPA(kc))**2 + eta**2
|
eps = (OmBSE - OmRPA(kc) - (eGW(a) - eGW(i)))**2 + eta**2
|
||||||
chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE - OmRPA(kc))/eps
|
chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE - OmRPA(kc) - (eGW(a) - eGW(i)))/eps
|
||||||
|
|
||||||
eps = (OmBSE + OmRPA(kc))**2 + eta**2
|
eps = (OmBSE - OmRPA(kc) - (eGW(b) - eGW(j)))**2 + eta**2
|
||||||
chi = chi - rho(i,j,kc)*rho(a,b,kc)*(OmBSE + OmRPA(kc))/eps
|
chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE - OmRPA(kc) - (eGW(b) - eGW(j)))/eps
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
A_lr(ia,jb) = A_lr(ia,jb) - 2d0*lambda*chi
|
A_dyn(ia,jb) = A_dyn(ia,jb) - 2d0*lambda*chi
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
@ -46,7 +46,4 @@ subroutine Bethe_Salpeter_B_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
! print*,'BSE B'
|
|
||||||
! call matout(nS,nS,B_lr)
|
|
||||||
|
|
||||||
end subroutine Bethe_Salpeter_B_matrix
|
end subroutine Bethe_Salpeter_B_matrix
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
subroutine Bethe_Salpeter_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,OmRPA,OmBSE,rho,B_lr)
|
subroutine Bethe_Salpeter_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,OmBSE,rho,B_dyn)
|
||||||
|
|
||||||
! Compute the dynamic part of the Bethe-Salpeter equation matrices
|
! Compute the dynamic part of the Bethe-Salpeter equation matrices
|
||||||
|
|
||||||
@ -10,21 +10,31 @@ subroutine Bethe_Salpeter_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,OmRPA,
|
|||||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
||||||
double precision,intent(in) :: eta
|
double precision,intent(in) :: eta
|
||||||
double precision,intent(in) :: lambda
|
double precision,intent(in) :: lambda
|
||||||
|
double precision,intent(in) :: eGW(nBas)
|
||||||
double precision,intent(in) :: OmRPA(nS)
|
double precision,intent(in) :: OmRPA(nS)
|
||||||
double precision,intent(in) :: OmBSE
|
double precision,intent(in) :: OmBSE
|
||||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||||
|
|
||||||
! Local variables
|
! Local variables
|
||||||
|
|
||||||
|
integer :: maxS
|
||||||
double precision :: chi
|
double precision :: chi
|
||||||
double precision :: eps
|
double precision :: eps
|
||||||
integer :: i,j,a,b,ia,jb,kc
|
integer :: i,j,a,b,ia,jb,kc
|
||||||
|
|
||||||
! Output variables
|
! Output variables
|
||||||
|
|
||||||
double precision,intent(out) :: B_lr(nS,nS)
|
double precision,intent(out) :: B_dyn(nS,nS)
|
||||||
|
|
||||||
B_lr(:,:) = 0d0
|
! Initialization
|
||||||
|
|
||||||
|
B_dyn(:,:) = 0d0
|
||||||
|
|
||||||
|
! Number of poles taken into account
|
||||||
|
|
||||||
|
maxS = nS
|
||||||
|
|
||||||
|
! Build dynamic A matrix
|
||||||
|
|
||||||
ia = 0
|
ia = 0
|
||||||
do i=nC+1,nO
|
do i=nC+1,nO
|
||||||
@ -36,28 +46,27 @@ subroutine Bethe_Salpeter_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,OmRPA,
|
|||||||
jb = jb + 1
|
jb = jb + 1
|
||||||
|
|
||||||
chi = 0d0
|
chi = 0d0
|
||||||
do kc=1,nS
|
do kc=1,maxS
|
||||||
|
|
||||||
eps = OmRPA(kc)**2 + eta**2
|
eps = OmRPA(kc)**2 + eta**2
|
||||||
chi = chi + rho(i,b,kc)*rho(a,j,kc)*OmRPA(kc)/eps
|
chi = chi + rho(i,b,kc)*rho(a,j,kc)*OmRPA(kc)/eps
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
B_lr(ia,jb) = B_lr(ia,jb) - 4d0*lambda*chi
|
B_dyn(ia,jb) = B_dyn(ia,jb) - 4d0*lambda*chi
|
||||||
|
|
||||||
chi = 0d0
|
chi = 0d0
|
||||||
do kc=1,nS
|
do kc=1,maxS
|
||||||
|
|
||||||
eps = (OmBSE - OmRPA(kc))**2 + eta**2
|
eps = (OmBSE - OmRPA(kc) - (eGW(a) - eGW(i)))**2 + eta**2
|
||||||
chi = chi + rho(i,b,kc)*rho(a,j,kc)*(OmBSE - OmRPA(kc))/eps
|
chi = chi + rho(i,b,kc)*rho(a,j,kc)*(OmBSE - OmRPA(kc) - (eGW(a) - eGW(i)))/eps
|
||||||
|
|
||||||
eps = (OmBSE + OmRPA(kc))**2 + eta**2
|
|
||||||
chi = chi - rho(i,b,kc)*rho(a,j,kc)*(OmBSE + OmRPA(kc))/eps
|
|
||||||
|
|
||||||
|
eps = (OmBSE - OmRPA(kc) + (eGW(b) - eGW(j)))**2 + eta**2
|
||||||
|
chi = chi + rho(i,b,kc)*rho(a,j,kc)*(OmBSE - OmRPA(kc) + (eGW(b) - eGW(j)))/eps
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
B_lr(ia,jb) = B_lr(ia,jb) - 2d0*lambda*chi
|
B_dyn(ia,jb) = B_dyn(ia,jb) - 2d0*lambda*chi
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,OmRPA,OmBSE,XpY,XmY,rho)
|
subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,OmBSE,XpY,XmY,rho)
|
||||||
|
|
||||||
! Compute dynamical effects via perturbation theory for BSE
|
! Compute dynamical effects via perturbation theory for BSE
|
||||||
|
|
||||||
@ -9,13 +9,19 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,OmRPA
|
|||||||
|
|
||||||
logical,intent(in) :: TDA
|
logical,intent(in) :: TDA
|
||||||
double precision,intent(in) :: eta
|
double precision,intent(in) :: eta
|
||||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
integer,intent(in) :: nBas
|
||||||
|
integer,intent(in) :: nC
|
||||||
|
integer,intent(in) :: nO
|
||||||
|
integer,intent(in) :: nV
|
||||||
|
integer,intent(in) :: nR
|
||||||
|
integer,intent(in) :: nS
|
||||||
|
|
||||||
double precision :: OmRPA(nS)
|
double precision,intent(in) :: eGW(nBas)
|
||||||
double precision :: OmBSE(nS)
|
double precision,intent(in) :: OmRPA(nS)
|
||||||
double precision :: XpY(nS,nS)
|
double precision,intent(in) :: OmBSE(nS)
|
||||||
double precision :: XmY(nS,nS)
|
double precision,intent(in) :: XpY(nS,nS)
|
||||||
double precision :: rho(nBas,nBas,nS)
|
double precision,intent(in) :: XmY(nS,nS)
|
||||||
|
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||||
|
|
||||||
! Local variables
|
! Local variables
|
||||||
|
|
||||||
@ -23,32 +29,40 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,OmRPA
|
|||||||
integer,parameter :: maxS = 10
|
integer,parameter :: maxS = 10
|
||||||
|
|
||||||
double precision,allocatable :: OmDyn(:)
|
double precision,allocatable :: OmDyn(:)
|
||||||
|
double precision,allocatable :: ZDyn(:)
|
||||||
double precision,allocatable :: X(:)
|
double precision,allocatable :: X(:)
|
||||||
double precision,allocatable :: Y(:)
|
double precision,allocatable :: Y(:)
|
||||||
double precision,allocatable :: A_dyn(:,:)
|
double precision,allocatable :: A_dyn(:,:)
|
||||||
double precision,allocatable :: B_dyn(:,:)
|
double precision,allocatable :: B_dyn(:,:)
|
||||||
|
double precision,allocatable :: Z_dyn(:,:)
|
||||||
|
|
||||||
! Memory allocation
|
! Memory allocation
|
||||||
|
|
||||||
allocate(OmDyn(nS),X(nS),Y(nS),A_dyn(nS,nS),B_dyn(nS,nS))
|
allocate(OmDyn(nS),ZDyn(nS),X(nS),Y(nS),A_dyn(nS,nS),Z_dyn(nS,nS))
|
||||||
|
|
||||||
write(*,*) '-----------------------------------------------------------------------------------------------------------'
|
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||||
write(*,'(2X,A5,1X,A30,1X,A30,1X,A30)') '#','Static excitation (eV)','Dynamic correction (eV)','Dynamic excitation (eV)'
|
write(*,*) ' First-order dynamical correction to static Bethe-Salpeter excitation energies '
|
||||||
write(*,*) '-----------------------------------------------------------------------------------------------------------'
|
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||||
|
write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,1X,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Renorm. (eV)'
|
||||||
|
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||||
do ia=1,min(nS,maxS)
|
do ia=1,min(nS,maxS)
|
||||||
|
|
||||||
X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
|
X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
|
||||||
Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
|
Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
|
||||||
|
|
||||||
call Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,OmRPA(:),OmBSE(ia),rho(:,:,:),A_dyn(:,:))
|
call Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmBSE(ia),rho(:,:,:),A_dyn(:,:))
|
||||||
|
call Bethe_Salpeter_Z_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmBSE(ia),rho(:,:,:),Z_dyn(:,:))
|
||||||
|
|
||||||
if(TDA) then
|
! First-order correction
|
||||||
|
|
||||||
OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:)))
|
if(.true.) then
|
||||||
|
|
||||||
|
ZDyn(ia) = dot_product(X(:),matmul(Z_dyn(:,:),X(:)))
|
||||||
|
|
||||||
else
|
else
|
||||||
|
|
||||||
call Bethe_Salpeter_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,OmRPA(:),OmBSE(ia),rho(:,:,:),B_dyn(:,:))
|
allocate(B_dyn(nS,nS))
|
||||||
|
call Bethe_Salpeter_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmBSE(ia),rho(:,:,:),B_dyn(:,:))
|
||||||
|
|
||||||
OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:))) &
|
OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:))) &
|
||||||
- dot_product(Y(:),matmul(A_dyn(:,:),Y(:))) &
|
- dot_product(Y(:),matmul(A_dyn(:,:),Y(:))) &
|
||||||
@ -57,10 +71,16 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,OmRPA
|
|||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
write(*,'(2X,I5,15X,F15.6,15X,F15.6,15X,F15.6)') ia,OmBSE(ia)*HaToeV,OmDyn(ia)*HaToeV,(OmBSE(ia)+OmDyn(ia))*HaToeV
|
! Renormalization factor
|
||||||
|
|
||||||
|
ZDyn(ia) = 1d0/(1d0 - ZDyn(ia))
|
||||||
|
OmDyn(ia) = ZDyn(ia)*dot_product(X(:),matmul(A_dyn(:,:),X(:)))
|
||||||
|
|
||||||
|
write(*,'(2X,I5,5X,F15.6,5X,F15.6,5X,F15.6,5X,F15.6)') &
|
||||||
|
ia,OmBSE(ia)*HaToeV,(OmBSE(ia)+OmDyn(ia))*HaToeV,OmDyn(ia)*HaToeV,ZDyn(ia)
|
||||||
|
|
||||||
end do
|
end do
|
||||||
write(*,*) '-----------------------------------------------------------------------------------------------------------'
|
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end subroutine Bethe_Salpeter_dynamic_perturbation
|
end subroutine Bethe_Salpeter_dynamic_perturbation
|
||||||
|
Loading…
Reference in New Issue
Block a user