mirror of
https://github.com/pfloos/quack
synced 2024-08-26 06:01:45 +02:00
dynamic correction
This commit is contained in:
parent
13b170fc2f
commit
a2c2eb32b5
4
GoQCaml
4
GoQCaml
@ -1,5 +1,5 @@
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#! /bin/bash
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cd int
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###../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz
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../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz -m 0.5
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../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz
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###../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz -m 0.5
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86
input/basis
86
input/basis
@ -1,9 +1,83 @@
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1 3
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1 5
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S 3
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1 38.3600000 0.0238090
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2 5.7700000 0.1548910
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3 1.2400000 0.4699870
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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S 1
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1 0.2976000 1.0000000
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1 0.1220000 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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1 1.2750000 1.0000000
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1 0.7270000 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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@ -7,13 +7,13 @@
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# drCCD rCCD lCCD pCCD
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F F F F
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# CIS CID CISD
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F F T
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F F F
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# RPA RPAx ppRPA
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F F F
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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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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F F F
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# MCMP2
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@ -1,4 +1,6 @@
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# nAt nEla nElb nCore nRyd
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1 1 1 0 0
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3 8 8 0 0
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# Znuc x y z
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He 0.0 0.0 0.0
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H 1.18163475 0.00000000 -1.17386890
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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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@ -1,3 +1,5 @@
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1
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3
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He 0.0000000000 0.0000000000 0.0000000000
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H 0.6252942263 0.0000000000 -0.6211847152
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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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@ -4,12 +4,12 @@
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# CC: maxSCF thresh DIIS n_diis
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64 0.0000001 T 5
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# CIS/TDHF/BSE: singlet triplet
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T F
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# spin: singlet triplet
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T T
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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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# 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 F F F F T 0.000
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256 0.00001 T 5 F F T F F F T 0.000
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# ACFDT: AC Kx XBS
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F F T
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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86
input/weight
86
input/weight
@ -1,9 +1,83 @@
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1 3
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1 5
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S 3
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1 38.3600000 0.0238090
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2 5.7700000 0.1548910
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3 1.2400000 0.4699870
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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S 1
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1 0.2976000 1.0000000
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1 0.1220000 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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1 1.2750000 1.0000000
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1 0.7270000 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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61
src/QuAcK/BSE_dynamic_perturbation.f90
Normal file
61
src/QuAcK/BSE_dynamic_perturbation.f90
Normal file
@ -0,0 +1,61 @@
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subroutine BSE_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,OmRPA,OmBSE,XpY,XmY,rho)
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! Compute dynamical effects via perturbation theory for BSE
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: TDA
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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double precision :: OmRPA(nS)
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double precision :: OmBSE(nS)
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double precision :: XpY(nS,nS)
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double precision :: XmY(nS,nS)
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double precision :: rho(nBas,nBas,nS)
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! Local variables
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integer :: ia
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integer,parameter :: maxS = 10
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double precision,allocatable :: OmDyn(:)
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double precision,allocatable :: X(:)
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double precision,allocatable :: Y(:)
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double precision,allocatable :: A_dyn(:,:)
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double precision,allocatable :: B_dyn(:,:)
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! Memory allocation
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allocate(OmDyn(nS),X(nS),Y(nS),A_dyn(nS,nS),B_dyn(nS,nS))
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write(*,*) '-----------------------------------------------------------------------------------------------------------'
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write(*,'(2X,A5,1X,A30,1X,A30,1X,A30)') '#','Static excitation (eV)','Dynamic correction (eV)','Dynamic excitation (eV)'
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write(*,*) '-----------------------------------------------------------------------------------------------------------'
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do ia=1,maxS
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X(:) = 0.5d0*(XpY(:,ia) + XmY(:,ia))
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Y(:) = 0.5d0*(XpY(:,ia) - XmY(:,ia))
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call Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,OmRPA(:),OmBSE(:),rho(:,:,:),A_dyn(:,:))
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if(TDA) then
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B_dyn(:,:) = 0d0
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else
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call Bethe_Salpeter_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,OmRPA(:),OmBSE(:),rho(:,:,:),B_dyn(:,:))
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end if
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OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:))) - dot_product(Y(:),matmul(A_dyn(:,:),Y(:))) &
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+ dot_product(X(:),matmul(B_dyn(:,:),Y(:))) - dot_product(Y(:),matmul(B_dyn(:,:),X(:)))
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write(*,'(2X,I5,15X,F15.6,15X,F15.6,15X,F15.6)') ia,OmBSE(ia)*HaToeV,OmDyn(ia)*HaToeV,(OmBSE(ia)+OmDyn(ia))*HaToeV
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end do
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write(*,*) '-----------------------------------------------------------------------------------------------------------'
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write(*,*)
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end subroutine BSE_dynamic_perturbation
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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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nBas,nC,nO,nV,nR,nS,ERI,eW,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
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nBas,nC,nO,nV,nR,nS,ERI,eW,eGW,OmRPA,XpY,XmY,rho,EcRPA,EcBSE)
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! Compute the Bethe-Salpeter excitation energies
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@ -18,7 +18,7 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
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double precision,intent(in) :: eGW(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision :: Omega(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 :: XmY(nS,nS,nspin)
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double precision :: rho(nBas,nBas,nS,nspin)
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@ -26,13 +26,20 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
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! Local variables
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integer :: ispin
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double precision,allocatable :: OmBSE(:,:)
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! Output variables
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double precision,intent(out) :: EcRPA(nspin)
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double precision,intent(out) :: EcBSE(nspin)
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! Memory allocation
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allocate(OmBSE(nS,nspin))
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!-------------------
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! Singlet manifold
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!-------------------
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if(singlet_manifold) then
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@ -40,16 +47,24 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
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EcBSE(ispin) = 0d0
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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),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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rho(:,:,:,ispin),EcRPA(ispin),OmRPA(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,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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rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
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rho(:,:,:,ispin),EcBSE(ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('BSE ',ispin,nS,OmBSE(:,ispin))
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! Compute dynamic correction for BSE via perturbation theory
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call BSE_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,OmRPA(:,ispin),OmBSE(:,ispin), &
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XpY(:,:,ispin),XmY(:,:,ispin),rho(:,:,:,ispin))
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end if
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!-------------------
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! Triplet manifold
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!-------------------
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if(triplet_manifold) then
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@ -57,12 +72,19 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
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EcBSE(ispin) = 0d0
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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),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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rho(:,:,:,ispin),EcRPA(ispin),OmRPA(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,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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rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
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rho(:,:,:,ispin),EcBSE(ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('BSE ',ispin,nS,OmBSE(:,ispin))
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! Compute dynamic correction for BSE via perturbation theory
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call BSE_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,OmRPA(:,ispin),OmBSE(:,ispin), &
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XpY(:,:,ispin),XmY(:,:,ispin),rho(:,:,:,ispin))
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end if
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66
src/QuAcK/Bethe_Salpeter_A_matrix_dynamic.f90
Normal file
66
src/QuAcK/Bethe_Salpeter_A_matrix_dynamic.f90
Normal file
@ -0,0 +1,66 @@
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subroutine Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,OmRPA,OmBSE,rho,A_lr)
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! Compute the dynamic part of the Bethe-Salpeter equation matrices
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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double precision,intent(in) :: eta
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double precision,intent(in) :: lambda
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double precision,intent(in) :: OmRPA(nS)
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double precision,intent(in) :: OmBSE(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS)
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! Local variables
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double precision :: chi
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double precision :: eps
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integer :: i,j,a,b,ia,jb,kc
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||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: A_lr(nS,nS)
|
||||
|
||||
A_lr(:,:) = 0d0
|
||||
|
||||
ia = 0
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
ia = ia + 1
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
|
||||
chi = 0d0
|
||||
do kc=1,nS
|
||||
|
||||
eps = OmRPA(kc)**2 + eta**2
|
||||
chi = chi + rho(i,j,kc)*rho(a,b,kc)*OmRPA(kc)/eps
|
||||
|
||||
enddo
|
||||
|
||||
A_lr(ia,jb) = A_lr(ia,jb) - 4d0*lambda*chi
|
||||
|
||||
chi = 0d0
|
||||
do kc=1,nS
|
||||
|
||||
eps = (OmBSE(kc) - OmRPA(kc))**2 + eta**2
|
||||
chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE(kc) - OmRPA(kc))/eps
|
||||
|
||||
eps = (OmBSE(kc) + OmRPA(kc))**2 + eta**2
|
||||
chi = chi - rho(i,j,kc)*rho(a,b,kc)*(OmBSE(kc) + OmRPA(kc))/eps
|
||||
|
||||
enddo
|
||||
|
||||
A_lr(ia,jb) = A_lr(ia,jb) - 2d0*lambda*chi
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine Bethe_Salpeter_A_matrix_dynamic
|
67
src/QuAcK/Bethe_Salpeter_B_matrix_dynamic.f90
Normal file
67
src/QuAcK/Bethe_Salpeter_B_matrix_dynamic.f90
Normal file
@ -0,0 +1,67 @@
|
||||
subroutine Bethe_Salpeter_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,OmRPA,OmBSE,rho,B_lr)
|
||||
|
||||
! Compute the dynamic part of the Bethe-Salpeter equation matrices
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: OmRPA(nS)
|
||||
double precision,intent(in) :: OmBSE(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: chi
|
||||
double precision :: eps
|
||||
integer :: i,j,a,b,ia,jb,kc
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: B_lr(nS,nS)
|
||||
|
||||
B_lr(:,:) = 0d0
|
||||
|
||||
ia = 0
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
ia = ia + 1
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
|
||||
chi = 0d0
|
||||
do kc=1,nS
|
||||
|
||||
eps = OmRPA(kc)**2 + eta**2
|
||||
chi = chi + rho(i,b,kc)*rho(a,j,kc)*OmRPA(kc)/eps
|
||||
|
||||
enddo
|
||||
|
||||
B_lr(ia,jb) = B_lr(ia,jb) - 4d0*lambda*chi
|
||||
|
||||
chi = 0d0
|
||||
do kc=1,nS
|
||||
|
||||
eps = (OmBSE(kc) - OmRPA(kc))**2 + eta**2
|
||||
chi = chi + rho(i,b,kc)*rho(a,j,kc)*(OmBSE(kc) - OmRPA(kc))/eps
|
||||
|
||||
eps = (OmBSE(kc) + OmRPA(kc))**2 + eta**2
|
||||
chi = chi - rho(i,b,kc)*rho(a,j,kc)*(OmBSE(kc) + OmRPA(kc))/eps
|
||||
|
||||
|
||||
enddo
|
||||
|
||||
B_lr(ia,jb) = B_lr(ia,jb) - 2d0*lambda*chi
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine Bethe_Salpeter_B_matrix_dynamic
|
@ -41,6 +41,7 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,E
|
||||
! Build A and B matrices
|
||||
|
||||
call linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,A)
|
||||
|
||||
if(BSE) call Bethe_Salpeter_A_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,A)
|
||||
|
||||
! Tamm-Dancoff approximation
|
||||
@ -49,9 +50,10 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,E
|
||||
if(.not. TDA) then
|
||||
|
||||
call linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B)
|
||||
|
||||
if(BSE) call Bethe_Salpeter_B_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,B)
|
||||
|
||||
endif
|
||||
end if
|
||||
|
||||
! Build A + B and A - B matrices
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user