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https://github.com/pfloos/quack
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This commit is contained in:
parent
2b44f1b294
commit
54a938a909
@ -68,20 +68,42 @@ 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 5
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S 3
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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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3 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 0.1220000 1.0000000
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1 0.2248000 1.0000000
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S 1
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1 0.0297400 1.0000000
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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 0.7270000 1.0000000
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1 0.2185000 1.0000000
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P 1
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1 0.1410000 1.0000000
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4 5
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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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4 5
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S 3
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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@ -146,4 +168,3 @@ P 1
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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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@ -1,5 +1,5 @@
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# nAt nEla nElb nCore nRyd
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8 9 9 0 0
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8 12 12 0 0
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# Znuc x y z
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C 0.00000000 0.00000000 0.80488833
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N 0.00000000 2.19423463 -0.33580561
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71
input/basis
71
input/basis
@ -1,9 +1,66 @@
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1 3
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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 21
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S 10
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1 54620.0000000 0.0000180
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2 8180.0000000 0.0001380
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3 1862.0000000 0.0007230
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4 527.3000000 0.0030390
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5 172.0000000 0.0109080
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6 62.1000000 0.0340350
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7 24.2100000 0.0911930
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8 9.9930000 0.1992680
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9 4.3050000 0.3293550
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10 1.9210000 0.3404890
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S 10
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1 54620.0000000 -0.0000030
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2 8180.0000000 -0.0000250
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3 1862.0000000 -0.0001310
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4 527.3000000 -0.0005580
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5 172.0000000 -0.0019880
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6 62.1000000 -0.0063700
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7 24.2100000 -0.0172170
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8 9.9930000 -0.0408580
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9 4.3050000 -0.0742370
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10 1.9210000 -0.1192340
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S 1
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1 0.2976000 1.0000000
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1 0.8663000 1.0000000
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S 1
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1 0.2475000 1.0000000
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S 1
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1 0.1009000 1.0000000
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S 1
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1 0.0412900 1.0000000
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P 4
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1 43.7500000 0.0006330
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2 10.3300000 0.0048080
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3 3.2260000 0.0205270
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4 1.1270000 0.0678160
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P 1
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1 1.2750000 1.0000000
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1 0.4334000 1.0000000
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P 1
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1 0.1808000 1.0000000
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P 1
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1 0.0782700 1.0000000
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P 1
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1 0.0337200 1.0000000
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D 1
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1 1.6350000 1.0000000
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D 1
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1 0.7410000 1.0000000
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D 1
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1 0.3350000 1.0000000
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D 1
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1 0.1519000 1.0000000
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F 1
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1 0.6860000 1.0000000
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F 1
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1 0.4010000 1.0000000
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F 1
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1 0.2350000 1.0000000
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G 1
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1 0.6030000 1.0000000
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G 1
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1 0.3240000 1.0000000
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H 1
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1 0.5100000 1.0000000
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@ -7,7 +7,7 @@
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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 F
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T 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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@ -1,4 +1,4 @@
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# nAt nEla nElb nCore nRyd
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1 1 1 0 0
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1 2 2 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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Be 0.0 0.0 0.0
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@ -1,3 +1,3 @@
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1
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He 0.0000000000 0.0000000000 0.0000000000
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Be 0.0000000000 0.0000000000 0.0000000000
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@ -9,7 +9,7 @@
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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 T F F F T 0.0
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256 0.00001 T 5 F F T F F F T 0.00367493
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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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71
input/weight
71
input/weight
@ -1,9 +1,66 @@
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1 3
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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 21
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S 10
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1 54620.0000000 0.0000180
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2 8180.0000000 0.0001380
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3 1862.0000000 0.0007230
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4 527.3000000 0.0030390
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5 172.0000000 0.0109080
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6 62.1000000 0.0340350
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7 24.2100000 0.0911930
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8 9.9930000 0.1992680
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9 4.3050000 0.3293550
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10 1.9210000 0.3404890
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S 10
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1 54620.0000000 -0.0000030
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2 8180.0000000 -0.0000250
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3 1862.0000000 -0.0001310
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4 527.3000000 -0.0005580
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5 172.0000000 -0.0019880
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6 62.1000000 -0.0063700
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7 24.2100000 -0.0172170
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8 9.9930000 -0.0408580
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9 4.3050000 -0.0742370
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10 1.9210000 -0.1192340
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S 1
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1 0.2976000 1.0000000
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1 0.8663000 1.0000000
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S 1
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1 0.2475000 1.0000000
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S 1
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1 0.1009000 1.0000000
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S 1
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1 0.0412900 1.0000000
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P 4
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1 43.7500000 0.0006330
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2 10.3300000 0.0048080
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3 3.2260000 0.0205270
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4 1.1270000 0.0678160
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P 1
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1 1.2750000 1.0000000
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1 0.4334000 1.0000000
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P 1
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1 0.1808000 1.0000000
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P 1
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1 0.0782700 1.0000000
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P 1
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1 0.0337200 1.0000000
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D 1
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1 1.6350000 1.0000000
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D 1
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1 0.7410000 1.0000000
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D 1
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1 0.3350000 1.0000000
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D 1
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1 0.1519000 1.0000000
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F 1
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1 0.6860000 1.0000000
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F 1
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1 0.4010000 1.0000000
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F 1
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1 0.2350000 1.0000000
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G 1
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1 0.6030000 1.0000000
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G 1
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1 0.3240000 1.0000000
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H 1
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1 0.5100000 1.0000000
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@ -39,7 +39,7 @@ subroutine Bethe_Salpeter_A_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*Omega(kc)/eps
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enddo
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A_lr(ia,jb) = A_lr(ia,jb) - lambda*ERI(i,a,j,b) + 4d0*lambda*chi
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A_lr(ia,jb) = A_lr(ia,jb) - lambda*ERI(i,b,j,a) + 4d0*lambda*chi
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enddo
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enddo
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@ -58,11 +58,11 @@ subroutine Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,Om
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chi = 0d0
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do kc=1,maxS
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eps = (OmBSE - OmRPA(kc) - (eGW(a) - eGW(i)))**2 + eta**2
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE - OmRPA(kc) - (eGW(a) - eGW(i)))/eps
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eps = (OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))**2 + eta**2
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))/eps
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eps = (OmBSE - OmRPA(kc) - (eGW(b) - eGW(j)))**2 + eta**2
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE - OmRPA(kc) - (eGW(b) - eGW(j)))/eps
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eps = (OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))**2 + eta**2
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))/eps
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enddo
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@ -39,7 +39,7 @@ subroutine Bethe_Salpeter_B_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,
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chi = chi + rho(i,b,kc)*rho(a,j,kc)*Omega(kc)/eps
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enddo
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B_lr(ia,jb) = B_lr(ia,jb) - lambda*ERI(i,a,b,j) + 4d0*lambda*chi
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B_lr(ia,jb) = B_lr(ia,jb) - lambda*ERI(i,j,b,a) + 4d0*lambda*chi
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enddo
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enddo
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@ -48,11 +48,11 @@ subroutine Bethe_Salpeter_Z_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,Om
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chi = 0d0
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do kc=1,maxS
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eps = (OmBSE - OmRPA(kc) - (eGW(a) - eGW(i)))**2 + eta**2
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*((OmBSE - OmRPA(kc) - (eGW(a) - eGW(i)))/eps)**2
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eps = (OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))**2 + eta**2
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*((OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))/eps)**2
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eps = (OmBSE - OmRPA(kc) - (eGW(b) - eGW(j)))**2 + eta**2
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*((OmBSE - OmRPA(kc) - (eGW(b) - eGW(j)))/eps)**2
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eps = (OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))**2 + eta**2
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*((OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))/eps)**2
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enddo
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@ -52,7 +52,7 @@ subroutine CIS(singlet_manifold,triplet_manifold, &
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endif
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call diagonalize_matrix(nS,A,Omega)
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call print_excitation('CIS ',ispin,nS,Omega)
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call print_excitation('CIS ',ispin,nS,Omega)
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if(dump_trans) then
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print*,'Singlet CIS transition vectors'
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@ -74,7 +74,7 @@ subroutine CIS(singlet_manifold,triplet_manifold, &
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endif
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call diagonalize_matrix(nS,A,Omega)
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call print_excitation('CIS ',ispin,nS,Omega)
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call print_excitation('CIS ',ispin,nS,Omega)
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if(dump_trans) then
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print*,'Triplet CIS transition vectors'
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@ -12,7 +12,7 @@ subroutine excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho)
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! Local variables
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integer :: ia,jb,x,y,j,b
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integer :: ia,jb,p,q,j,b
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! Output variables
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@ -20,18 +20,19 @@ subroutine excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho)
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rho(:,:,:) = 0d0
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do x=nC+1,nBas-nR
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do y=nC+1,nBas-nR
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do p=nC+1,nBas-nR
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do q=nC+1,nBas-nR
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do ia=1,nS
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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rho(x,y,ia) = rho(x,y,ia) + ERI(x,j,y,b)*XpY(ia,jb)
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rho(p,q,ia) = rho(p,q,ia) + ERI(p,j,q,b)*XpY(ia,jb)
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enddo
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enddo
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enddo
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enddo
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enddo
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end subroutine excitation_density
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