mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:35:36 +01:00
numgrid
This commit is contained in:
parent
97d5958add
commit
941ab79dc1
@ -2,4 +2,4 @@
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2 7 7 0 0
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2 7 7 0 0
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# Znuc x y z
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# Znuc x y z
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C 0. 0. 0.
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C 0. 0. 0.
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O 0. 0. 2.134
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O 0. 0. 2.8
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@ -2,4 +2,4 @@
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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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F 0. 0. 0.
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F 0. 0. 0.
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F 0. 0. 2
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F 0. 0. 2.640
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@ -2,4 +2,4 @@
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2 1 1 0 0
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2 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 0. 0. 0.
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H 0. 0. 0.
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H 0. 0. 1.402
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H 0. 0. 2.3
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@ -2,4 +2,4 @@
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2 6 6 0 0
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2 6 6 0 0
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# Znuc x y z
|
# Znuc x y z
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Li 0. 0. 0.
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Li 0. 0. 0.
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F 0. 0. 2.974
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F 0. 0. 2.965
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121
input/basis
121
input/basis
@ -1,39 +1,98 @@
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1 10
|
1 15
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||||||
S 8
|
S 9
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1 24350.0000000 0.0005020
|
1 6601.0000000 0.0001170
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2 3650.0000000 0.0038810
|
2 989.7000000 0.0009110
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3 829.6000000 0.0199970
|
3 225.7000000 0.0047280
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4 234.0000000 0.0784180
|
4 64.2900000 0.0191970
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5 75.6100000 0.2296760
|
5 21.1800000 0.0630470
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6 26.7300000 0.4327220
|
6 7.7240000 0.1632080
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7 9.9270000 0.3506420
|
7 3.0030000 0.3148270
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||||||
8 1.1020000 -0.0076450
|
8 1.2120000 0.3939360
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S 8
|
9 0.4930000 0.1969180
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1 24350.0000000 -0.0001180
|
S 9
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||||||
2 3650.0000000 -0.0009150
|
1 6601.0000000 -0.0000180
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3 829.6000000 -0.0047370
|
2 989.7000000 -0.0001420
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||||||
4 234.0000000 -0.0192330
|
3 225.7000000 -0.0007410
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5 75.6100000 -0.0603690
|
4 64.2900000 -0.0030200
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||||||
6 26.7300000 -0.1425080
|
5 21.1800000 -0.0101230
|
||||||
7 9.9270000 -0.1777100
|
6 7.7240000 -0.0270940
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||||||
8 1.1020000 0.6058360
|
7 3.0030000 -0.0573590
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||||||
|
8 1.2120000 -0.0938950
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|
9 0.4930000 -0.1210910
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S 1
|
S 1
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1 2.8360000 1.0000000
|
1 0.0951500 1.0000000
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||||||
S 1
|
S 1
|
||||||
1 0.3782000 1.0000000
|
1 0.0479100 1.0000000
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||||||
|
S 1
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||||||
|
1 0.0222000 1.0000000
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P 3
|
P 3
|
||||||
1 54.7000000 0.0171510
|
1 6.2500000 0.0033880
|
||||||
2 12.4300000 0.1076560
|
2 1.3700000 0.0193160
|
||||||
3 3.6790000 0.3216810
|
3 0.3672000 0.0791040
|
||||||
P 1
|
P 1
|
||||||
1 1.1430000 1.0000000
|
1 0.1192000 1.0000000
|
||||||
P 1
|
P 1
|
||||||
1 0.3300000 1.0000000
|
1 0.0447400 1.0000000
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||||||
|
P 1
|
||||||
|
1 0.0179500 1.0000000
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D 1
|
D 1
|
||||||
1 4.0140000 1.0000000
|
1 0.3440000 1.0000000
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D 1
|
D 1
|
||||||
1 1.0960000 1.0000000
|
1 0.1530000 1.0000000
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||||||
|
D 1
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|
1 0.0680000 1.0000000
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F 1
|
F 1
|
||||||
1 2.5440000 1.0000000
|
1 0.2460000 1.0000000
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||||||
|
F 1
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||||||
|
1 0.1292000 1.0000000
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|
G 1
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|
1 0.2380000 1.0000000
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|
2 15
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||||||
|
S 9
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|
1 74530.0000000 0.0000950
|
||||||
|
2 11170.0000000 0.0007380
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|
3 2543.0000000 0.0038580
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|
4 721.0000000 0.0159260
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|
5 235.9000000 0.0542890
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|
6 85.6000000 0.1495130
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|
7 33.5500000 0.3082520
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|
8 13.9300000 0.3948530
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|
9 5.9150000 0.2110310
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|
S 9
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|
1 74530.0000000 -0.0000220
|
||||||
|
2 11170.0000000 -0.0001720
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||||||
|
3 2543.0000000 -0.0008910
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||||||
|
4 721.0000000 -0.0037480
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||||||
|
5 235.9000000 -0.0128620
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||||||
|
6 85.6000000 -0.0380610
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||||||
|
7 33.5500000 -0.0862390
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||||||
|
8 13.9300000 -0.1558650
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|
9 5.9150000 -0.1109140
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|
S 1
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|
1 1.8430000 1.0000000
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|
S 1
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||||||
|
1 0.7124000 1.0000000
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|
S 1
|
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|
1 0.2637000 1.0000000
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|
P 3
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||||||
|
1 80.3900000 0.0063470
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|
2 18.6300000 0.0442040
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|
3 5.6940000 0.1685140
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|
P 1
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|
1 1.9530000 1.0000000
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|
P 1
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|
1 0.6702000 1.0000000
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|
P 1
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|
1 0.2166000 1.0000000
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|
D 1
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||||||
|
1 5.0140000 1.0000000
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|
D 1
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|
1 1.7250000 1.0000000
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|
D 1
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|
1 0.5860000 1.0000000
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|
F 1
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|
1 3.5620000 1.0000000
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|
F 1
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|
1 1.1480000 1.0000000
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G 1
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|
1 2.3760000 1.0000000
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@ -7,10 +7,10 @@
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# CIS RPA RPAx ppRPA ADC
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# CIS RPA RPAx ppRPA ADC
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F F F F F
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F F F F F
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# G0F2 evGF2 G0F3 evGF3
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# G0F2 evGF2 G0F3 evGF3
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T F F F
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F F F F
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# G0W0 evGW qsGW
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# G0W0 evGW qsGW
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F F F
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F F F
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# G0T0 evGT qsGT
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# G0T0 evGT qsGT
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F F F
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T F F
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# MCMP2
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# MCMP2
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F
|
F
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@ -1,4 +1,5 @@
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# nAt nEla nElb nCore nRyd
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# nAt nEla nElb nCore nRyd
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1 5 5 0 0
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2 6 6 0 0
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# Znuc x y z
|
# Znuc x y z
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Ne 0.0 0.0 0.0
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Li 0. 0. 0.
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F 0. 0. 2.965
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@ -1,3 +1,4 @@
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1
|
2
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|
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Ne 0.0000000000 0.0000000000 0.0000000000
|
Li 0.0000000000 0.0000000000 0.0000000000
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|
F 0.0000000000 0.0000000000 1.5690105433
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@ -7,10 +7,10 @@
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# CIS/TDHF/BSE: singlet triplet
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# CIS/TDHF/BSE: singlet triplet
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T T
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T T
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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 F 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 0.000
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# ACFDT: AC Kx XBS
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# ACFDT: AC Kx XBS
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T F F
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T 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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1000000 100000 10 0.3 10000 1234 T
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1000000 100000 10 0.3 10000 1234 T
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121
input/weight
121
input/weight
@ -1,39 +1,98 @@
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1 10
|
1 15
|
||||||
S 8
|
S 9
|
||||||
1 24350.0000000 0.0005020
|
1 6601.0000000 0.0001170
|
||||||
2 3650.0000000 0.0038810
|
2 989.7000000 0.0009110
|
||||||
3 829.6000000 0.0199970
|
3 225.7000000 0.0047280
|
||||||
4 234.0000000 0.0784180
|
4 64.2900000 0.0191970
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||||||
5 75.6100000 0.2296760
|
5 21.1800000 0.0630470
|
||||||
6 26.7300000 0.4327220
|
6 7.7240000 0.1632080
|
||||||
7 9.9270000 0.3506420
|
7 3.0030000 0.3148270
|
||||||
8 1.1020000 -0.0076450
|
8 1.2120000 0.3939360
|
||||||
S 8
|
9 0.4930000 0.1969180
|
||||||
1 24350.0000000 -0.0001180
|
S 9
|
||||||
2 3650.0000000 -0.0009150
|
1 6601.0000000 -0.0000180
|
||||||
3 829.6000000 -0.0047370
|
2 989.7000000 -0.0001420
|
||||||
4 234.0000000 -0.0192330
|
3 225.7000000 -0.0007410
|
||||||
5 75.6100000 -0.0603690
|
4 64.2900000 -0.0030200
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||||||
6 26.7300000 -0.1425080
|
5 21.1800000 -0.0101230
|
||||||
7 9.9270000 -0.1777100
|
6 7.7240000 -0.0270940
|
||||||
8 1.1020000 0.6058360
|
7 3.0030000 -0.0573590
|
||||||
|
8 1.2120000 -0.0938950
|
||||||
|
9 0.4930000 -0.1210910
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S 1
|
S 1
|
||||||
1 2.8360000 1.0000000
|
1 0.0951500 1.0000000
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||||||
S 1
|
S 1
|
||||||
1 0.3782000 1.0000000
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1 0.0479100 1.0000000
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||||||
|
S 1
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||||||
|
1 0.0222000 1.0000000
|
||||||
P 3
|
P 3
|
||||||
1 54.7000000 0.0171510
|
1 6.2500000 0.0033880
|
||||||
2 12.4300000 0.1076560
|
2 1.3700000 0.0193160
|
||||||
3 3.6790000 0.3216810
|
3 0.3672000 0.0791040
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P 1
|
P 1
|
||||||
1 1.1430000 1.0000000
|
1 0.1192000 1.0000000
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P 1
|
P 1
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||||||
1 0.3300000 1.0000000
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1 0.0447400 1.0000000
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|
P 1
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||||||
|
1 0.0179500 1.0000000
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D 1
|
D 1
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1 4.0140000 1.0000000
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1 0.3440000 1.0000000
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D 1
|
D 1
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||||||
1 1.0960000 1.0000000
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1 0.1530000 1.0000000
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|
D 1
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|
1 0.0680000 1.0000000
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F 1
|
F 1
|
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1 2.5440000 1.0000000
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1 0.2460000 1.0000000
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||||||
|
F 1
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||||||
|
1 0.1292000 1.0000000
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|
G 1
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||||||
|
1 0.2380000 1.0000000
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|
2 15
|
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|
S 9
|
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|
1 74530.0000000 0.0000950
|
||||||
|
2 11170.0000000 0.0007380
|
||||||
|
3 2543.0000000 0.0038580
|
||||||
|
4 721.0000000 0.0159260
|
||||||
|
5 235.9000000 0.0542890
|
||||||
|
6 85.6000000 0.1495130
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|
7 33.5500000 0.3082520
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|
8 13.9300000 0.3948530
|
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|
9 5.9150000 0.2110310
|
||||||
|
S 9
|
||||||
|
1 74530.0000000 -0.0000220
|
||||||
|
2 11170.0000000 -0.0001720
|
||||||
|
3 2543.0000000 -0.0008910
|
||||||
|
4 721.0000000 -0.0037480
|
||||||
|
5 235.9000000 -0.0128620
|
||||||
|
6 85.6000000 -0.0380610
|
||||||
|
7 33.5500000 -0.0862390
|
||||||
|
8 13.9300000 -0.1558650
|
||||||
|
9 5.9150000 -0.1109140
|
||||||
|
S 1
|
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|
1 1.8430000 1.0000000
|
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|
S 1
|
||||||
|
1 0.7124000 1.0000000
|
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|
S 1
|
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|
1 0.2637000 1.0000000
|
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|
P 3
|
||||||
|
1 80.3900000 0.0063470
|
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|
2 18.6300000 0.0442040
|
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|
3 5.6940000 0.1685140
|
||||||
|
P 1
|
||||||
|
1 1.9530000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.6702000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.2166000 1.0000000
|
||||||
|
D 1
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||||||
|
1 5.0140000 1.0000000
|
||||||
|
D 1
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||||||
|
1 1.7250000 1.0000000
|
||||||
|
D 1
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||||||
|
1 0.5860000 1.0000000
|
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|
F 1
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|
1 3.5620000 1.0000000
|
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|
F 1
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|
1 1.1480000 1.0000000
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|
G 1
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|
1 2.3760000 1.0000000
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@ -1,7 +1,7 @@
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#! /bin/bash
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#! /bin/bash
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MOL="H2"
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MOL="H2"
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BASIS="cc-pvqz"
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BASIS="cc-pvdz"
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R_START=1.0
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R_START=1.0
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R_END=2.4
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R_END=2.4
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DR=0.1
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DR=0.1
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@ -1,10 +1,10 @@
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#! /bin/bash
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#! /bin/bash
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MOL="LiF"
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MOL="LiF"
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BASIS="cc-pvqz"
|
BASIS="cc-pvdz"
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R_START=2.965
|
R_START=2.5
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R_END=2.965
|
R_END=3.6
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DR=0.001
|
DR=0.1
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|
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for R in $(seq $R_START $DR $R_END)
|
for R in $(seq $R_START $DR $R_END)
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do
|
do
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@ -1,7 +1,7 @@
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#! /bin/bash
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#! /bin/bash
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|
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MOL="LiH"
|
MOL="LiH"
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BASIS="cc-pvqz"
|
BASIS="cc-pvdz"
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R_START=2.5
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R_START=2.5
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R_END=3.6
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R_END=3.6
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DR=0.1
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DR=0.1
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@ -21,7 +21,7 @@ subroutine G0F2(linearize,nBas,nC,nO,nV,nR,V,e0)
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double precision :: eps
|
double precision :: eps
|
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double precision :: VV
|
double precision :: VV
|
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double precision,allocatable :: eGF2(:)
|
double precision,allocatable :: eGF2(:)
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double precision,allocatable :: Bpp(:,:)
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double precision,allocatable :: Sig(:)
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double precision,allocatable :: Z(:)
|
double precision,allocatable :: Z(:)
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integer :: i,j,a,b,p
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integer :: i,j,a,b,p
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@ -36,13 +36,19 @@ subroutine G0F2(linearize,nBas,nC,nO,nV,nR,V,e0)
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|
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! Memory allocation
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! Memory allocation
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|
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allocate(Bpp(nBas,2),Z(nBas),eGF2(nBas))
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allocate(Sig(nBas),Z(nBas),eGF2(nBas))
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if(linearize) then
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write(*,*) '*** Quasiparticle equation will be linearized ***'
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write(*,*)
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! Frequency-dependent second-order contribution
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end if
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Bpp(:,:) = 0d0
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! Frequency-dependent second-order contribution
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Z(:) = 0d0
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Sig(:) = 0d0
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Z(:) = 0d0
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do p=nC+1,nBas-nR
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do p=nC+1,nBas-nR
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do i=nC+1,nO
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do i=nC+1,nO
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@ -51,8 +57,8 @@ subroutine G0F2(linearize,nBas,nC,nO,nV,nR,V,e0)
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|
|
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eps = e0(p) + e0(a) - e0(i) - e0(j)
|
eps = e0(p) + e0(a) - e0(i) - e0(j)
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||||||
VV = (2d0*V(p,a,i,j) - V(p,a,j,i))*V(p,a,i,j)
|
VV = (2d0*V(p,a,i,j) - V(p,a,j,i))*V(p,a,i,j)
|
||||||
Bpp(p,1) = Bpp(p,1) + VV/eps
|
Sig(p) = Sig(p) + VV/eps
|
||||||
Z(p) = Z(p) + VV/eps**2
|
Z(p) = Z(p) + VV/eps**2
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|
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
@ -66,8 +72,8 @@ subroutine G0F2(linearize,nBas,nC,nO,nV,nR,V,e0)
|
|||||||
|
|
||||||
eps = e0(p) + e0(i) - e0(a) - e0(b)
|
eps = e0(p) + e0(i) - e0(a) - e0(b)
|
||||||
VV = (2d0*V(p,i,a,b) - V(p,i,b,a))*V(p,i,a,b)
|
VV = (2d0*V(p,i,a,b) - V(p,i,b,a))*V(p,i,a,b)
|
||||||
Bpp(p,2) = Bpp(p,2) + VV/eps
|
Sig(p) = Sig(p) + VV/eps
|
||||||
Z(p) = Z(p) + VV/eps**2
|
Z(p) = Z(p) + VV/eps**2
|
||||||
|
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
@ -78,15 +84,16 @@ subroutine G0F2(linearize,nBas,nC,nO,nV,nR,V,e0)
|
|||||||
|
|
||||||
if(linearize) then
|
if(linearize) then
|
||||||
|
|
||||||
eGF2(:) = e0(:) + Z(:)*(Bpp(:,1) + Bpp(:,2))
|
eGF2(:) = e0(:) + Z(:)*Sig(:)
|
||||||
|
|
||||||
else
|
else
|
||||||
|
|
||||||
eGF2(:) = e0(:) + Bpp(:,1) + Bpp(:,2)
|
eGF2(:) = e0(:) + Sig(:)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
! Print results
|
! Print results
|
||||||
|
|
||||||
call print_G0F2(nBas,nO,e0,eGF2,Z)
|
call print_G0F2(nBas,nO,e0,Sig,eGF2,Z)
|
||||||
|
|
||||||
end subroutine G0F2
|
end subroutine G0F2
|
||||||
|
|||||||
@ -71,7 +71,7 @@ subroutine G0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
|
|||||||
|
|
||||||
! Compute linear response
|
! Compute linear response
|
||||||
|
|
||||||
call linear_response_pp(ispin,.false.,nBas,nC,nO,nV,nR, &
|
call linear_response_pp(ispin,.true.,.false.,nBas,nC,nO,nV,nR, &
|
||||||
nOOs,nVVs,eHF(:),ERI(:,:,:,:), &
|
nOOs,nVVs,eHF(:),ERI(:,:,:,:), &
|
||||||
Omega1s(:),X1s(:,:),Y1s(:,:), &
|
Omega1s(:),X1s(:,:),Y1s(:,:), &
|
||||||
Omega2s(:),X2s(:,:),Y2s(:,:), &
|
Omega2s(:),X2s(:,:),Y2s(:,:), &
|
||||||
@ -96,7 +96,7 @@ subroutine G0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
|
|||||||
|
|
||||||
! Compute linear response
|
! Compute linear response
|
||||||
|
|
||||||
call linear_response_pp(ispin,.false.,nBas,nC,nO,nV,nR, &
|
call linear_response_pp(ispin,.true.,.false.,nBas,nC,nO,nV,nR, &
|
||||||
nOOt,nVVt,eHF(:),ERI(:,:,:,:), &
|
nOOt,nVVt,eHF(:),ERI(:,:,:,:), &
|
||||||
Omega1t(:),X1t(:,:),Y1t(:,:), &
|
Omega1t(:),X1t(:,:),Y1t(:,:), &
|
||||||
Omega2t(:),X2t(:,:),Y2t(:,:), &
|
Omega2t(:),X2t(:,:),Y2t(:,:), &
|
||||||
@ -113,6 +113,9 @@ subroutine G0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
|
|||||||
X1t(:,:),Y1t(:,:),rho1t(:,:,:), &
|
X1t(:,:),Y1t(:,:),rho1t(:,:,:), &
|
||||||
X2t(:,:),Y2t(:,:),rho2t(:,:,:))
|
X2t(:,:),Y2t(:,:),rho2t(:,:,:))
|
||||||
|
|
||||||
|
rho2s(:,:,:) = 0d0
|
||||||
|
rho2t(:,:,:) = 0d0
|
||||||
|
|
||||||
!----------------------------------------------
|
!----------------------------------------------
|
||||||
! Compute T-matrix version of the self-energy
|
! Compute T-matrix version of the self-energy
|
||||||
!----------------------------------------------
|
!----------------------------------------------
|
||||||
@ -133,7 +136,8 @@ subroutine G0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
|
|||||||
! Solve the quasi-particle equation
|
! Solve the quasi-particle equation
|
||||||
!----------------------------------------------
|
!----------------------------------------------
|
||||||
|
|
||||||
eG0T0(:) = eHF(:) + Z(:)*SigT(:)
|
eG0T0(:) = eHF(:) + SigT(:)
|
||||||
|
! eG0T0(:) = eHF(:) + Z(:)*SigT(:)
|
||||||
|
|
||||||
!----------------------------------------------
|
!----------------------------------------------
|
||||||
! Dump results
|
! Dump results
|
||||||
|
|||||||
@ -481,7 +481,7 @@ program QuAcK
|
|||||||
if(doppRPA) then
|
if(doppRPA) then
|
||||||
|
|
||||||
call cpu_time(start_ppRPA)
|
call cpu_time(start_ppRPA)
|
||||||
call ppRPA(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI_MO_basis,eHF)
|
call ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI_MO_basis,eHF)
|
||||||
call cpu_time(end_ppRPA)
|
call cpu_time(end_ppRPA)
|
||||||
|
|
||||||
t_ppRPA = end_ppRPA - start_ppRPA
|
t_ppRPA = end_ppRPA - start_ppRPA
|
||||||
@ -636,7 +636,8 @@ program QuAcK
|
|||||||
|
|
||||||
call cpu_time(start_G0T0)
|
call cpu_time(start_G0T0)
|
||||||
call G0T0(eta,nBas,nC(1),nO(1),nV(1),nR(1),ENuc,ERHF,ERI_MO_basis,eHF)
|
call G0T0(eta,nBas,nC(1),nO(1),nV(1),nR(1),ENuc,ERHF,ERI_MO_basis,eHF)
|
||||||
! call soG0T0(eta,nBas,nC(1),nO(1),nV(1),nR(1),ENuc,ERHF,ERI_MO_basis,eHF)
|
call soG0T0(eta,nBas,nC(1),nO(1),nV(1),nR(1),ENuc,ERHF,ERI_MO_basis,eHF)
|
||||||
|
|
||||||
call cpu_time(end_G0T0)
|
call cpu_time(end_G0T0)
|
||||||
|
|
||||||
t_G0T0 = end_G0T0 - start_G0T0
|
t_G0T0 = end_G0T0 - start_G0T0
|
||||||
|
|||||||
@ -28,7 +28,7 @@ subroutine evGF2(maxSCF,thresh,max_diis,linearize,nBas,nC,nO,nV,nR,V,e0)
|
|||||||
double precision :: rcond
|
double precision :: rcond
|
||||||
double precision,allocatable :: eGF2(:)
|
double precision,allocatable :: eGF2(:)
|
||||||
double precision,allocatable :: eOld(:)
|
double precision,allocatable :: eOld(:)
|
||||||
double precision,allocatable :: Bpp(:,:)
|
double precision,allocatable :: Sig(:)
|
||||||
double precision,allocatable :: Z(:)
|
double precision,allocatable :: Z(:)
|
||||||
double precision,allocatable :: error_diis(:,:)
|
double precision,allocatable :: error_diis(:,:)
|
||||||
double precision,allocatable :: e_diis(:,:)
|
double precision,allocatable :: e_diis(:,:)
|
||||||
@ -45,7 +45,7 @@ subroutine evGF2(maxSCF,thresh,max_diis,linearize,nBas,nC,nO,nV,nR,V,e0)
|
|||||||
|
|
||||||
! Memory allocation
|
! Memory allocation
|
||||||
|
|
||||||
allocate(Bpp(nBas,2),Z(nBas),eGF2(nBas),eOld(nBas),error_diis(nBas,max_diis),e_diis(nBas,max_diis))
|
allocate(Sig(nBas),Z(nBas),eGF2(nBas),eOld(nBas),error_diis(nBas,max_diis),e_diis(nBas,max_diis))
|
||||||
|
|
||||||
! Initialization
|
! Initialization
|
||||||
|
|
||||||
@ -65,7 +65,7 @@ subroutine evGF2(maxSCF,thresh,max_diis,linearize,nBas,nC,nO,nV,nR,V,e0)
|
|||||||
|
|
||||||
! Frequency-dependent second-order contribution
|
! Frequency-dependent second-order contribution
|
||||||
|
|
||||||
Bpp(:,:) = 0d0
|
Sig(:) = 0d0
|
||||||
|
|
||||||
do p=nC+1,nBas-nR
|
do p=nC+1,nBas-nR
|
||||||
do i=nC+1,nO
|
do i=nC+1,nO
|
||||||
@ -74,7 +74,7 @@ subroutine evGF2(maxSCF,thresh,max_diis,linearize,nBas,nC,nO,nV,nR,V,e0)
|
|||||||
|
|
||||||
eps = eGF2(p) + e0(a) - e0(i) - e0(j)
|
eps = eGF2(p) + e0(a) - e0(i) - e0(j)
|
||||||
|
|
||||||
Bpp(p,1) = Bpp(p,1) &
|
Sig(p) = Sig(p) &
|
||||||
+ (2d0*V(p,a,i,j) - V(p,a,j,i))*V(p,a,i,j)/eps
|
+ (2d0*V(p,a,i,j) - V(p,a,j,i))*V(p,a,i,j)/eps
|
||||||
|
|
||||||
end do
|
end do
|
||||||
@ -89,7 +89,7 @@ subroutine evGF2(maxSCF,thresh,max_diis,linearize,nBas,nC,nO,nV,nR,V,e0)
|
|||||||
|
|
||||||
eps = eGF2(p) + e0(i) - e0(a) - e0(b)
|
eps = eGF2(p) + e0(i) - e0(a) - e0(b)
|
||||||
|
|
||||||
Bpp(p,2) = Bpp(p,2) &
|
Sig(p) = Sig(p) &
|
||||||
+ (2d0*V(p,i,a,b) - V(p,i,b,a))*V(p,i,a,b)/eps
|
+ (2d0*V(p,i,a,b) - V(p,i,b,a))*V(p,i,a,b)/eps
|
||||||
|
|
||||||
end do
|
end do
|
||||||
@ -133,11 +133,11 @@ subroutine evGF2(maxSCF,thresh,max_diis,linearize,nBas,nC,nO,nV,nR,V,e0)
|
|||||||
|
|
||||||
if(linearize) then
|
if(linearize) then
|
||||||
|
|
||||||
eGF2(:) = e0(:) + Z(:)*(Bpp(:,1) + Bpp(:,2))
|
eGF2(:) = e0(:) + Z(:)*Sig(:)
|
||||||
|
|
||||||
else
|
else
|
||||||
|
|
||||||
eGF2(:) = e0(:) + Bpp(:,1) + Bpp(:,2)
|
eGF2(:) = e0(:) + Sig(:)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
|
|||||||
@ -49,6 +49,7 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
|
|||||||
! + ERI(p,i,c,d)*X1(cd,ab)
|
! + ERI(p,i,c,d)*X1(cd,ab)
|
||||||
+ (ERI(p,i,c,d) + ERI(p,i,d,c))*X1(cd,ab) &
|
+ (ERI(p,i,c,d) + ERI(p,i,d,c))*X1(cd,ab) &
|
||||||
/sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(c,d)))
|
/sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(c,d)))
|
||||||
|
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
|
|
||||||
@ -60,6 +61,7 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
|
|||||||
! + ERI(p,i,k,l)*Y1(kl,ab)
|
! + ERI(p,i,k,l)*Y1(kl,ab)
|
||||||
+ (ERI(p,i,k,l) + ERI(p,i,l,k))*Y1(kl,ab) &
|
+ (ERI(p,i,k,l) + ERI(p,i,l,k))*Y1(kl,ab) &
|
||||||
/sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(k,l)))
|
/sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(k,l)))
|
||||||
|
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
|
|
||||||
@ -86,7 +88,7 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
|
|||||||
do l=k,nO
|
do l=k,nO
|
||||||
kl = kl + 1
|
kl = kl + 1
|
||||||
rho2(p,a,ij) = rho2(p,a,ij) &
|
rho2(p,a,ij) = rho2(p,a,ij) &
|
||||||
! + ERI(p,nO+a,k,l)*Y2(kl,ij)
|
! + ERI(p,nO+a,k,l)*Y2(kl,ij)
|
||||||
+ (ERI(p,nO+a,k,l) + ERI(p,nO+a,l,k))*Y2(kl,ij) &
|
+ (ERI(p,nO+a,k,l) + ERI(p,nO+a,l,k))*Y2(kl,ij) &
|
||||||
/sqrt((1d0 + Kronecker_delta(p,nO+a))*(1d0 + Kronecker_delta(k,l)))
|
/sqrt((1d0 + Kronecker_delta(p,nO+a))*(1d0 + Kronecker_delta(k,l)))
|
||||||
|
|
||||||
@ -116,6 +118,8 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
|
|||||||
cd = cd + 1
|
cd = cd + 1
|
||||||
rho1(p,i,ab) = rho1(p,i,ab) &
|
rho1(p,i,ab) = rho1(p,i,ab) &
|
||||||
+ (ERI(p,i,c,d) - ERI(p,i,d,c))*X1(cd,ab)
|
+ (ERI(p,i,c,d) - ERI(p,i,d,c))*X1(cd,ab)
|
||||||
|
print*,rho1(p,i,ab),ERI(p,i,c,d),X1(cd,ab)
|
||||||
|
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
|
|
||||||
@ -124,7 +128,8 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
|
|||||||
do l=k+1,nO
|
do l=k+1,nO
|
||||||
kl = kl + 1
|
kl = kl + 1
|
||||||
rho1(p,i,ab) = rho1(p,i,ab) &
|
rho1(p,i,ab) = rho1(p,i,ab) &
|
||||||
+ (ERI(p,i,k,l) - ERI(p,i,l,k))*Y1(kl,ab)
|
+ (ERI(p,i,k,l) - ERI(p,i,l,k))*Y1(kl,ab)
|
||||||
|
print*,rho1(p,i,ab),ERI(p,i,k,l),Y1(kl,ab)
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
|
|
||||||
@ -139,7 +144,8 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
|
|||||||
do d=c+1,nBas-nR
|
do d=c+1,nBas-nR
|
||||||
cd = cd + 1
|
cd = cd + 1
|
||||||
rho2(p,a,ij) = rho2(p,a,ij) &
|
rho2(p,a,ij) = rho2(p,a,ij) &
|
||||||
+ (ERI(p,nO+a,c,d) - ERI(p,nO+a,d,c))*X2(cd,ij)
|
+ (ERI(p,nO+a,c,d) - ERI(p,nO+a,d,c))*X2(cd,ij)
|
||||||
|
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
|
|
||||||
@ -148,7 +154,7 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
|
|||||||
do l=k+1,nO
|
do l=k+1,nO
|
||||||
kl = kl + 1
|
kl = kl + 1
|
||||||
rho2(p,a,ij) = rho2(p,a,ij) &
|
rho2(p,a,ij) = rho2(p,a,ij) &
|
||||||
+ (ERI(p,nO+a,k,l) - ERI(p,nO+a,l,k))*Y2(kl,ij)
|
+ (ERI(p,nO+a,k,l) - ERI(p,nO+a,l,k))*Y2(kl,ij)
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
|
|
||||||
|
|||||||
@ -25,6 +25,7 @@ subroutine linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C_pp)
|
|||||||
! Define the chemical potential
|
! Define the chemical potential
|
||||||
|
|
||||||
eF = e(nO) + e(nO+1)
|
eF = e(nO) + e(nO+1)
|
||||||
|
eF = 0d0
|
||||||
|
|
||||||
! Build C matrix for the singlet manifold
|
! Build C matrix for the singlet manifold
|
||||||
|
|
||||||
|
|||||||
@ -25,6 +25,7 @@ subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D_pp)
|
|||||||
! Define the chemical potential
|
! Define the chemical potential
|
||||||
|
|
||||||
eF = e(nO) + e(nO+1)
|
eF = e(nO) + e(nO+1)
|
||||||
|
eF = 0d0
|
||||||
|
|
||||||
! Build the D matrix for the singlet manifold
|
! Build the D matrix for the singlet manifold
|
||||||
|
|
||||||
|
|||||||
@ -1,4 +1,4 @@
|
|||||||
subroutine linear_response_pp(ispin,BSE,nBas,nC,nO,nV,nR,nOO,nVV, &
|
subroutine linear_response_pp(ispin,ortho_eigvec,BSE,nBas,nC,nO,nV,nR,nOO,nVV, &
|
||||||
e,ERI,Omega1,X1,Y1,Omega2,X2,Y2,EcppRPA)
|
e,ERI,Omega1,X1,Y1,Omega2,X2,Y2,EcppRPA)
|
||||||
|
|
||||||
! Compute the p-p channel of the linear response: see Scuseria et al. JCP 139, 104113 (2013)
|
! Compute the p-p channel of the linear response: see Scuseria et al. JCP 139, 104113 (2013)
|
||||||
@ -8,6 +8,7 @@ subroutine linear_response_pp(ispin,BSE,nBas,nC,nO,nV,nR,nOO,nVV, &
|
|||||||
|
|
||||||
! Input variables
|
! Input variables
|
||||||
|
|
||||||
|
logical,intent(in) :: ortho_eigvec
|
||||||
logical,intent(in) :: BSE
|
logical,intent(in) :: BSE
|
||||||
integer,intent(in) :: ispin,nBas,nC,nO,nV,nR
|
integer,intent(in) :: ispin,nBas,nC,nO,nV,nR
|
||||||
integer,intent(in) :: nOO
|
integer,intent(in) :: nOO
|
||||||
@ -127,11 +128,13 @@ subroutine linear_response_pp(ispin,BSE,nBas,nC,nO,nV,nR,nOO,nVV, &
|
|||||||
|
|
||||||
! Split the various quantities in p-p and h-h parts
|
! Split the various quantities in p-p and h-h parts
|
||||||
|
|
||||||
call sort_ppRPA(nOO,nVV,Omega(:),Z(:,:),Omega1(:),X1(:,:),Y1(:,:),Omega2(:),X2(:,:),Y2(:,:))
|
call sort_ppRPA(ortho_eigvec,nOO,nVV,Omega(:),Z(:,:),Omega1(:),X1(:,:),Y1(:,:),Omega2(:),X2(:,:),Y2(:,:))
|
||||||
|
|
||||||
! Compute the RPA correlation energy
|
! Compute the RPA correlation energy
|
||||||
|
|
||||||
! EcppRPA = 0.5d0*( sum(Omega1(:)) - sum(Omega2(:)) - trace_matrix(nVV,C(:,:)) - trace_matrix(nOO,D(:,:)) )
|
! EcppRPA = 0.5d0*( sum(Omega1(:)) - sum(Omega2(:)) - trace_matrix(nVV,C(:,:)) - trace_matrix(nOO,D(:,:)) )
|
||||||
|
! print*,+sum(Omega1(:)),- trace_matrix(nVV,C(:,:))
|
||||||
|
! print*,-sum(Omega2(:)),- trace_matrix(nOO,D(:,:))
|
||||||
EcppRPA = +sum(Omega1(:)) - trace_matrix(nVV,C(:,:))
|
EcppRPA = +sum(Omega1(:)) - trace_matrix(nVV,C(:,:))
|
||||||
! EcppRPA = -sum(Omega2(:)) - trace_matrix(nOO,D(:,:))
|
! EcppRPA = -sum(Omega2(:)) - trace_matrix(nOO,D(:,:))
|
||||||
|
|
||||||
|
|||||||
@ -1,4 +1,4 @@
|
|||||||
subroutine ppRPA(doACFDT,singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,e)
|
subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,e)
|
||||||
|
|
||||||
! Perform pp-RPA calculation
|
! Perform pp-RPA calculation
|
||||||
|
|
||||||
@ -7,7 +7,6 @@ subroutine ppRPA(doACFDT,singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc
|
|||||||
|
|
||||||
! Input variables
|
! Input variables
|
||||||
|
|
||||||
logical,intent(in) :: doACFDT
|
|
||||||
logical,intent(in) :: singlet_manifold
|
logical,intent(in) :: singlet_manifold
|
||||||
logical,intent(in) :: triplet_manifold
|
logical,intent(in) :: triplet_manifold
|
||||||
integer,intent(in) :: nBas
|
integer,intent(in) :: nBas
|
||||||
@ -62,7 +61,7 @@ subroutine ppRPA(doACFDT,singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc
|
|||||||
allocate(Omega1(nVV,nspin),X1(nVV,nVV,nspin),Y1(nOO,nVV,nspin), &
|
allocate(Omega1(nVV,nspin),X1(nVV,nVV,nspin),Y1(nOO,nVV,nspin), &
|
||||||
Omega2(nOO,nspin),X2(nVV,nOO,nspin),Y2(nOO,nOO,nspin))
|
Omega2(nOO,nspin),X2(nVV,nOO,nspin),Y2(nOO,nOO,nspin))
|
||||||
|
|
||||||
call linear_response_pp(ispin,.false.,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI, &
|
call linear_response_pp(ispin,.false.,.false.,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI, &
|
||||||
Omega1(:,ispin),X1(:,:,ispin),Y1(:,:,ispin), &
|
Omega1(:,ispin),X1(:,:,ispin),Y1(:,:,ispin), &
|
||||||
Omega2(:,ispin),X2(:,:,ispin),Y2(:,:,ispin), &
|
Omega2(:,ispin),X2(:,:,ispin),Y2(:,:,ispin), &
|
||||||
Ec_ppRPA(ispin))
|
Ec_ppRPA(ispin))
|
||||||
@ -91,9 +90,9 @@ subroutine ppRPA(doACFDT,singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc
|
|||||||
Omega2(nOO,nspin),X2(nVV,nOO,nspin),Y2(nOO,nOO,nspin))
|
Omega2(nOO,nspin),X2(nVV,nOO,nspin),Y2(nOO,nOO,nspin))
|
||||||
|
|
||||||
|
|
||||||
call linear_response_pp(ispin,.false.,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI, &
|
call linear_response_pp(ispin,.false.,.false.,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI, &
|
||||||
Omega1(:,ispin),X1(:,:,ispin),Y1(:,:,ispin), &
|
Omega1(:,ispin),X1(:,:,ispin),Y1(:,:,ispin), &
|
||||||
Omega2(:,ispin),X2(:,:,ispin),Y2(:,:,ispin), &
|
Omega2(:,ispin),X2(:,:,ispin),Y2(:,:,ispin), &
|
||||||
Ec_ppRPA(ispin))
|
Ec_ppRPA(ispin))
|
||||||
|
|
||||||
call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1(:,ispin))
|
call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1(:,ispin))
|
||||||
|
|||||||
@ -1,4 +1,4 @@
|
|||||||
subroutine print_G0F2(nBas,nO,eHF,eGF2,Z)
|
subroutine print_G0F2(nBas,nO,eHF,Sig,eGF2,Z)
|
||||||
|
|
||||||
! Print one-electron energies and other stuff for G0F2
|
! Print one-electron energies and other stuff for G0F2
|
||||||
|
|
||||||
@ -8,6 +8,7 @@ subroutine print_G0F2(nBas,nO,eHF,eGF2,Z)
|
|||||||
integer,intent(in) :: nBas
|
integer,intent(in) :: nBas
|
||||||
integer,intent(in) :: nO
|
integer,intent(in) :: nO
|
||||||
double precision,intent(in) :: eHF(nBas)
|
double precision,intent(in) :: eHF(nBas)
|
||||||
|
double precision,intent(in) :: Sig(nBas)
|
||||||
double precision,intent(in) :: eGF2(nBas)
|
double precision,intent(in) :: eGF2(nBas)
|
||||||
double precision,intent(in) :: Z(nBas)
|
double precision,intent(in) :: Z(nBas)
|
||||||
|
|
||||||
@ -24,23 +25,23 @@ subroutine print_G0F2(nBas,nO,eHF,eGF2,Z)
|
|||||||
|
|
||||||
! Dump results
|
! Dump results
|
||||||
|
|
||||||
write(*,*)'--------------------------------------------------------'
|
write(*,*)'--------------------------------------------------------------------------'
|
||||||
write(*,*)' Frequency-dependent G0F2 calculation'
|
write(*,*)' Frequency-dependent G0F2 calculation'
|
||||||
write(*,*)'--------------------------------------------------------'
|
write(*,*)'--------------------------------------------------------------------------'
|
||||||
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A10,1X,A1,1X)') &
|
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A10,1X,A1,1X)') &
|
||||||
'|','#','|','e_HF (eV)','|','e_G0F2 (eV)','|','Z','|'
|
'|','#','|','e_HF (eV)','|','Sigma (eV)','|','e_G0F2 (eV)','|','Z','|'
|
||||||
write(*,*)'--------------------------------------------------------'
|
write(*,*)'--------------------------------------------------------------------------'
|
||||||
|
|
||||||
do p=1,nBas
|
do p=1,nBas
|
||||||
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F10.6,1X,A1,1X)') &
|
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F10.6,1X,A1,1X)') &
|
||||||
'|',p,'|',eHF(p)*HaToeV,'|',eGF2(p)*HaToeV,'|',Z(p),'|'
|
'|',p,'|',eHF(p)*HaToeV,'|',Sig(p)*HaToeV,'|',eGF2(p)*HaToeV,'|',Z(p),'|'
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
write(*,*)'--------------------------------------------------------'
|
write(*,*)'--------------------------------------------------------------------------'
|
||||||
write(*,'(2X,A27,F15.6)') 'G0F2 HOMO energy (eV):',eGF2(HOMO)*HaToeV
|
write(*,'(2X,A27,F15.6)') 'G0F2 HOMO energy (eV):',eGF2(HOMO)*HaToeV
|
||||||
write(*,'(2X,A27,F15.6)') 'G0F2 LUMO energy (eV):',eGF2(LUMO)*HaToeV
|
write(*,'(2X,A27,F15.6)') 'G0F2 LUMO energy (eV):',eGF2(LUMO)*HaToeV
|
||||||
write(*,'(2X,A27,F15.6)') 'G0F2 HOMO-LUMO gap (eV):',Gap*HaToeV
|
write(*,'(2X,A27,F15.6)') 'G0F2 HOMO-LUMO gap (eV):',Gap*HaToeV
|
||||||
write(*,*)'--------------------------------------------------------'
|
write(*,*)'--------------------------------------------------------------------------'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end subroutine print_G0F2
|
end subroutine print_G0F2
|
||||||
|
|||||||
@ -21,7 +21,16 @@ subroutine print_G0T0(nBas,nO,e,ENuc,ERHF,SigT,Z,eGW,EcRPA)
|
|||||||
|
|
||||||
HOMO = nO
|
HOMO = nO
|
||||||
LUMO = HOMO + 1
|
LUMO = HOMO + 1
|
||||||
Gap = eGW(LUMO)-eGW(HOMO)
|
if(nBas >= LUMO) then
|
||||||
|
|
||||||
|
Gap = eGW(LUMO) - eGW(HOMO)
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
Gap = 0d0
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
|
|
||||||
! Dump results
|
! Dump results
|
||||||
|
|
||||||
|
|||||||
@ -1,44 +1,53 @@
|
|||||||
subroutine print_evGF2(nBas,nO,nSCF,Conv,eHF,eGF2)
|
subroutine print_evGF2(nBas,nO,nSCF,Conv,eHF,Sig,Z,eGF2)
|
||||||
|
|
||||||
! Print one-electron energies and other stuff for GF2
|
! Print one-electron energies and other stuff for G0F2
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
include 'parameters.h'
|
include 'parameters.h'
|
||||||
|
|
||||||
integer,intent(in) :: nBas,nO,nSCF
|
integer,intent(in) :: nBas
|
||||||
double precision,intent(in) :: Conv,eHF(nBas),eGF2(nBas)
|
integer,intent(in) :: nO
|
||||||
|
integer,intent(in) :: nSCF
|
||||||
|
double precision,intent(in) :: Conv
|
||||||
|
double precision,intent(in) :: eHF(nBas)
|
||||||
|
double precision,intent(in) :: Sig(nBas)
|
||||||
|
double precision,intent(in) :: eGF2(nBas)
|
||||||
|
double precision,intent(in) :: Z(nBas)
|
||||||
|
|
||||||
integer :: x,HOMO,LUMO
|
integer :: p
|
||||||
|
integer :: HOMO
|
||||||
|
integer :: LUMO
|
||||||
double precision :: Gap
|
double precision :: Gap
|
||||||
|
|
||||||
! HOMO and LUMO
|
! HOMO and LUMO
|
||||||
|
|
||||||
HOMO = nO
|
HOMO = nO
|
||||||
LUMO = HOMO + 1
|
LUMO = HOMO + 1
|
||||||
Gap = eGF2(LUMO)-eGF2(HOMO)
|
Gap = eGF2(LUMO) - eGF2(HOMO)
|
||||||
|
|
||||||
! Dump results
|
! Dump results
|
||||||
|
|
||||||
write(*,*)'-------------------------------------------'
|
write(*,*)'--------------------------------------------------------------------------'
|
||||||
write(*,*)' Frequency-dependent evGF2 calculation'
|
write(*,*)' Frequency-dependent evGF2 calculation'
|
||||||
write(*,*)'-------------------------------------------'
|
write(*,*)'--------------------------------------------------------------------------'
|
||||||
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
|
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A10,1X,A1,1X)') &
|
||||||
'|','#','|','e_HF (eV)','|','e_evGF2 (eV)','|'
|
'|','#','|','e_HF (eV)','|','Sigma (eV)','|','e_evGF2 (eV)','|','Z','|'
|
||||||
write(*,*)'-------------------------------------------'
|
write(*,*)'--------------------------------------------------------------------------'
|
||||||
|
|
||||||
do x=1,nBas
|
do p=1,nBas
|
||||||
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
|
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F10.6,1X,A1,1X)') &
|
||||||
'|',x,'|',eHF(x)*HaToeV,'|',eGF2(x)*HaToeV,'|'
|
'|',p,'|',eHF(p)*HaToeV,'|',Sig(p)*HaToeV,'|',eGF2(p)*HaToeV,'|',Z(p),'|'
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
write(*,*)'-------------------------------------------'
|
write(*,*)'-------------------------------------------------------------'
|
||||||
write(*,'(2X,A10,I3)') 'Iteration ',nSCF
|
write(*,'(2X,A10,I3)') 'Iteration ',nSCF
|
||||||
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
|
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
|
||||||
write(*,*)'-------------------------------------------'
|
|
||||||
|
write(*,*)'--------------------------------------------------------------------------'
|
||||||
write(*,'(2X,A27,F15.6)') 'evGF2 HOMO energy (eV):',eGF2(HOMO)*HaToeV
|
write(*,'(2X,A27,F15.6)') 'evGF2 HOMO energy (eV):',eGF2(HOMO)*HaToeV
|
||||||
write(*,'(2X,A27,F15.6)') 'evGF2 LUMO energy (eV):',eGF2(LUMO)*HaToeV
|
write(*,'(2X,A27,F15.6)') 'evGF2 LUMO energy (eV):',eGF2(LUMO)*HaToeV
|
||||||
write(*,'(2X,A27,F15.6)') 'evGF2 HOMO-LUMO gap (eV):',Gap*HaToeV
|
write(*,'(2X,A27,F15.6)') 'evGF2 HOMO-LUMO gap (eV):',Gap*HaToeV
|
||||||
write(*,*)'-------------------------------------------'
|
write(*,*)'--------------------------------------------------------------------------'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end subroutine print_evGF2
|
end subroutine print_evGF2
|
||||||
|
|||||||
@ -8,7 +8,7 @@ subroutine print_evGF3(nBas,nO,nSCF,Conv,eHF,Z,eGF3)
|
|||||||
integer,intent(in) :: nBas,nO,nSCF
|
integer,intent(in) :: nBas,nO,nSCF
|
||||||
double precision,intent(in) :: Conv,eHF(nBas),eGF3(nBas),Z(nBas)
|
double precision,intent(in) :: Conv,eHF(nBas),eGF3(nBas),Z(nBas)
|
||||||
|
|
||||||
integer :: x,HOMO,LUMO
|
integer :: p,HOMO,LUMO
|
||||||
double precision :: Gap
|
double precision :: Gap
|
||||||
|
|
||||||
! HOMO and LUMO
|
! HOMO and LUMO
|
||||||
@ -26,9 +26,9 @@ subroutine print_evGF3(nBas,nO,nSCF,Conv,eHF,Z,eGF3)
|
|||||||
'|','#','|','e_HF (eV)','|','Z','|','e_evGF3 (eV)','|'
|
'|','#','|','e_HF (eV)','|','Z','|','e_evGF3 (eV)','|'
|
||||||
write(*,*)'-------------------------------------------------------------'
|
write(*,*)'-------------------------------------------------------------'
|
||||||
|
|
||||||
do x=1,nBas
|
do p=1,nBas
|
||||||
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
|
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
|
||||||
'|',x,'|',eHF(x)*HaToeV,'|',Z(x),'|',eGF3(x)*HaToeV,'|'
|
'|',p,'|',eHF(p)*HaToeV,'|',Z(p),'|',eGF3(p)*HaToeV,'|'
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
write(*,*)'-------------------------------------------------------------'
|
write(*,*)'-------------------------------------------------------------'
|
||||||
|
|||||||
@ -42,7 +42,7 @@ subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nV
|
|||||||
do i=nC+1,nO
|
do i=nC+1,nO
|
||||||
do cd=1,nVVs
|
do cd=1,nVVs
|
||||||
eps = e(p) + e(i) - Omega1s(cd)
|
eps = e(p) + e(i) - Omega1s(cd)
|
||||||
Z(p) = Z(p) + 1d0*(rho1s(p,i,cd)/eps)**2
|
Z(p) = Z(p) + (rho1s(p,i,cd)/eps)**2
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -53,7 +53,7 @@ subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nV
|
|||||||
do a=1,nV-nR
|
do a=1,nV-nR
|
||||||
do kl=1,nOOs
|
do kl=1,nOOs
|
||||||
eps = e(p) + e(nO+a) - Omega2s(kl)
|
eps = e(p) + e(nO+a) - Omega2s(kl)
|
||||||
Z(p) = Z(p) + 1d0*(rho2s(p,a,kl)/eps)**2
|
Z(p) = Z(p) + (rho2s(p,a,kl)/eps)**2
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -68,7 +68,7 @@ subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nV
|
|||||||
do i=nC+1,nO
|
do i=nC+1,nO
|
||||||
do cd=1,nVVt
|
do cd=1,nVVt
|
||||||
eps = e(p) + e(i) - Omega1t(cd)
|
eps = e(p) + e(i) - Omega1t(cd)
|
||||||
Z(p) = Z(p) + 1d0*(rho1t(p,i,cd)/eps)**2
|
Z(p) = Z(p) + (rho1t(p,i,cd)/eps)**2
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -79,7 +79,7 @@ subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nV
|
|||||||
do a=1,nV-nR
|
do a=1,nV-nR
|
||||||
do kl=1,nOOt
|
do kl=1,nOOt
|
||||||
eps = e(p) + e(nO+a) - Omega2t(kl)
|
eps = e(p) + e(nO+a) - Omega2t(kl)
|
||||||
Z(p) = Z(p) + 1d0*(rho2t(p,a,kl)/eps)**2
|
Z(p) = Z(p) + (rho2t(p,a,kl)/eps)**2
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|||||||
@ -46,7 +46,7 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,
|
|||||||
do i=nC+1,nO
|
do i=nC+1,nO
|
||||||
do cd=1,nVVs
|
do cd=1,nVVs
|
||||||
eps = e(p) + e(i) - Omega1s(cd)
|
eps = e(p) + e(i) - Omega1s(cd)
|
||||||
SigT(p) = SigT(p) + 1d0*rho1s(p,i,cd)**2/eps
|
SigT(p) = SigT(p) + rho1s(p,i,cd)**2/eps
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -57,7 +57,7 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,
|
|||||||
do a=1,nV-nR
|
do a=1,nV-nR
|
||||||
do kl=1,nOOs
|
do kl=1,nOOs
|
||||||
eps = e(p) + e(nO+a) - Omega2s(kl)
|
eps = e(p) + e(nO+a) - Omega2s(kl)
|
||||||
SigT(p) = SigT(p) + 1d0*rho2s(p,a,kl)**2/eps
|
SigT(p) = SigT(p) + rho2s(p,a,kl)**2/eps
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -72,7 +72,7 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,
|
|||||||
do i=nC+1,nO
|
do i=nC+1,nO
|
||||||
do cd=1,nVVt
|
do cd=1,nVVt
|
||||||
eps = e(p) + e(i) - Omega1t(cd)
|
eps = e(p) + e(i) - Omega1t(cd)
|
||||||
SigT(p) = SigT(p) + 1d0*rho1t(p,i,cd)**2/eps
|
SigT(p) = SigT(p) + rho1t(p,i,cd)*rho1t(p,i,cd)/eps
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -83,7 +83,7 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,
|
|||||||
do a=1,nV-nR
|
do a=1,nV-nR
|
||||||
do kl=1,nOOt
|
do kl=1,nOOt
|
||||||
eps = e(p) + e(nO+a) - Omega2t(kl)
|
eps = e(p) + e(nO+a) - Omega2t(kl)
|
||||||
SigT(p) = SigT(p) + 1d0*rho2t(p,a,kl)**2/eps
|
SigT(p) = SigT(p) + rho2t(p,a,kl)*rho2t(p,a,kl)/eps
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|||||||
@ -79,8 +79,8 @@ subroutine soG0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
|
|||||||
|
|
||||||
! Compute linear response
|
! Compute linear response
|
||||||
|
|
||||||
call linear_response_pp(ispin,.false.,nBas2,nC2,nO2,nV2,nR2,nOO,nVV, &
|
call linear_response_pp(ispin,.true.,.false.,nBas2,nC2,nO2,nV2,nR2,nOO,nVV, &
|
||||||
seHF,sERI,Omega1,X1,Y1,Omega2,X2,Y2, &
|
seHF,sERI,Omega1,X1,Y1,Omega2,X2,Y2, &
|
||||||
EcRPA)
|
EcRPA)
|
||||||
|
|
||||||
call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1(:))
|
call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1(:))
|
||||||
@ -92,6 +92,10 @@ subroutine soG0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
|
|||||||
X1(:,:),Y1(:,:),rho1(:,:,:), &
|
X1(:,:),Y1(:,:),rho1(:,:,:), &
|
||||||
X2(:,:),Y2(:,:),rho2(:,:,:))
|
X2(:,:),Y2(:,:),rho2(:,:,:))
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
rho2(:,:,:) = 0d0
|
||||||
|
|
||||||
!----------------------------------------------
|
!----------------------------------------------
|
||||||
! Compute T-matrix version of the self-energy
|
! Compute T-matrix version of the self-energy
|
||||||
!----------------------------------------------
|
!----------------------------------------------
|
||||||
@ -112,7 +116,8 @@ subroutine soG0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
|
|||||||
! Solve the quasi-particle equation
|
! Solve the quasi-particle equation
|
||||||
!----------------------------------------------
|
!----------------------------------------------
|
||||||
|
|
||||||
eG0T0(:) = seHF(:) + Z(:)*SigT(:)
|
eG0T0(:) = seHF(:) + SigT(:)
|
||||||
|
! eG0T0(:) = seHF(:) + Z(:)*SigT(:)
|
||||||
|
|
||||||
!----------------------------------------------
|
!----------------------------------------------
|
||||||
! Dump results
|
! Dump results
|
||||||
|
|||||||
@ -1,4 +1,4 @@
|
|||||||
subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
|
subroutine sort_ppRPA(ortho_eigvec,nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
|
||||||
|
|
||||||
! Compute the metric matrix for pp-RPA
|
! Compute the metric matrix for pp-RPA
|
||||||
|
|
||||||
@ -7,6 +7,7 @@ subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
|
|||||||
|
|
||||||
! Input variables
|
! Input variables
|
||||||
|
|
||||||
|
logical,intent(in) :: ortho_eigvec
|
||||||
integer,intent(in) :: nOO
|
integer,intent(in) :: nOO
|
||||||
integer,intent(in) :: nVV
|
integer,intent(in) :: nVV
|
||||||
double precision,intent(in) :: Omega(nOO+nVV)
|
double precision,intent(in) :: Omega(nOO+nVV)
|
||||||
@ -91,24 +92,28 @@ subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
|
|||||||
if(minval(Omega1(:)) < 0d0 .or. ab /= nVV) call print_warning('You may have instabilities in pp-RPA!!')
|
if(minval(Omega1(:)) < 0d0 .or. ab /= nVV) call print_warning('You may have instabilities in pp-RPA!!')
|
||||||
if(maxval(Omega2(:)) > 0d0 .or. ij /= nOO) call print_warning('You may have instabilities in pp-RPA!!')
|
if(maxval(Omega2(:)) > 0d0 .or. ij /= nOO) call print_warning('You may have instabilities in pp-RPA!!')
|
||||||
|
|
||||||
write(*,*) 'pp-RPA positive excitation energies'
|
! write(*,*) 'pp-RPA positive excitation energies'
|
||||||
call matout(nVV,1,Omega1(:))
|
! call matout(nVV,1,Omega1(:))
|
||||||
write(*,*)
|
! write(*,*)
|
||||||
|
|
||||||
write(*,*) 'pp-RPA negative excitation energies'
|
! write(*,*) 'pp-RPA negative excitation energies'
|
||||||
call matout(nOO,1,Omega2(:))
|
! call matout(nOO,1,Omega2(:))
|
||||||
write(*,*)
|
! write(*,*)
|
||||||
|
|
||||||
! Orthogonalize eigenvectors
|
! Orthogonalize eigenvectors
|
||||||
|
|
||||||
S1 = + matmul(transpose(Z1),matmul(M,Z1))
|
if(ortho_eigvec) then
|
||||||
S2 = - matmul(transpose(Z2),matmul(M,Z2))
|
|
||||||
|
|
||||||
call orthogonalization_matrix(1,nVV,S1,O1)
|
S1 = + matmul(transpose(Z1),matmul(M,Z1))
|
||||||
call orthogonalization_matrix(1,nOO,S2,O2)
|
S2 = - matmul(transpose(Z2),matmul(M,Z2))
|
||||||
|
|
||||||
Z1 = matmul(Z1,O1)
|
if(nVV > 0) call orthogonalization_matrix(1,nVV,S1,O1)
|
||||||
Z2 = matmul(Z2,O2)
|
if(nOO > 0) call orthogonalization_matrix(1,nOO,S2,O2)
|
||||||
|
|
||||||
|
Z1 = matmul(Z1,O1)
|
||||||
|
Z2 = matmul(Z2,O2)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
X1(1:nVV,1:nVV) = Z1( 1: nVV,1:nVV)
|
X1(1:nVV,1:nVV) = Z1( 1: nVV,1:nVV)
|
||||||
Y1(1:nOO,1:nVV) = Z1(nVV+1:nOO+nVV,1:nVV)
|
Y1(1:nOO,1:nVV) = Z1(nVV+1:nOO+nVV,1:nVV)
|
||||||
|
|||||||
@ -14,8 +14,8 @@ ifeq ($(PROFIL),1)
|
|||||||
FC += -p -fno-inline
|
FC += -p -fno-inline
|
||||||
endif
|
endif
|
||||||
|
|
||||||
LIBS = ../../lib/*.a
|
LIBS = -lstdc++ ../../lib/*.a
|
||||||
LIBS += -lblas -llapack
|
LIBS += -lblas -llapack
|
||||||
|
|
||||||
SRCF90 = $(wildcard *.f90)
|
SRCF90 = $(wildcard *.f90)
|
||||||
|
|
||||||
@ -23,15 +23,18 @@ SRC = $(wildcard *.F)
|
|||||||
|
|
||||||
OBJ = $(patsubst %.f90,$(ODIR)/%.o,$(SRCF90)) $(patsubst %.F,$(ODIR)/%.o,$(SRC))
|
OBJ = $(patsubst %.f90,$(ODIR)/%.o,$(SRCF90)) $(patsubst %.F,$(ODIR)/%.o,$(SRC))
|
||||||
|
|
||||||
$(ODIR)/%.o: %.f90
|
|
||||||
$(FC) -c -o $@ $< $(FFLAGS)
|
|
||||||
|
|
||||||
$(ODIR)/%.o: %.F
|
|
||||||
$(FC) -c -o $@ $< $(FFLAGS)
|
|
||||||
|
|
||||||
$(BDIR)/eDFT: $(OBJ)
|
$(BDIR)/eDFT: $(OBJ)
|
||||||
$(FC) -o $@ $^ $(FFLAGS) $(LIBS)
|
$(FC) -o $@ $^ $(FFLAGS) $(LIBS)
|
||||||
|
|
||||||
|
numgrid.mod: numgrid.f90
|
||||||
|
$(FC) -c -o $@ $< $(FFLAGS)
|
||||||
|
|
||||||
|
$(ODIR)/%.o: %.f90 numgrid.mod
|
||||||
|
$(FC) -c -o $@ $< $(FFLAGS)
|
||||||
|
|
||||||
|
$(ODIR)/%.o: %.F numgrid.mod
|
||||||
|
$(FC) -c -o $@ $< $(FFLAGS)
|
||||||
|
|
||||||
debug:
|
debug:
|
||||||
DEBUG=1 make $(BDIR)/eDFT
|
DEBUG=1 make $(BDIR)/eDFT
|
||||||
|
|
||||||
@ -39,4 +42,4 @@ profil:
|
|||||||
PROFIL=1 make $(BDIR)/eDFT
|
PROFIL=1 make $(BDIR)/eDFT
|
||||||
|
|
||||||
clean:
|
clean:
|
||||||
rm -f $(ODIR)/*.o $(BDIR)/eDFT $(BDIR)/debug
|
rm -f $(ODIR)/*.o $(BDIR)/eDFT $(BDIR)/debug numgrid.mod
|
||||||
|
|||||||
113
src/eDFT/numgrid.f90
Normal file
113
src/eDFT/numgrid.f90
Normal file
@ -0,0 +1,113 @@
|
|||||||
|
module numgrid
|
||||||
|
|
||||||
|
use, intrinsic :: iso_c_binding, only: c_ptr, c_double, c_int
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
public numgrid_new_atom_grid
|
||||||
|
public numgrid_free_atom_grid
|
||||||
|
public numgrid_get_num_grid_points
|
||||||
|
public numgrid_get_num_radial_grid_points
|
||||||
|
public numgrid_get_grid
|
||||||
|
public numgrid_get_radial_grid
|
||||||
|
public numgrid_get_angular_grid
|
||||||
|
|
||||||
|
private
|
||||||
|
|
||||||
|
interface numgrid_new_atom_grid
|
||||||
|
function numgrid_new_atom_grid(radial_precision, &
|
||||||
|
min_num_angular_points, &
|
||||||
|
max_num_angular_points, &
|
||||||
|
proton_charge, &
|
||||||
|
alpha_max, &
|
||||||
|
max_l_quantum_number, &
|
||||||
|
alpha_min) result(context) bind (c)
|
||||||
|
import :: c_ptr, c_double, c_int
|
||||||
|
type(c_ptr) :: context
|
||||||
|
real(c_double), intent(in), value :: radial_precision
|
||||||
|
integer(c_int), intent(in), value :: min_num_angular_points
|
||||||
|
integer(c_int), intent(in), value :: max_num_angular_points
|
||||||
|
integer(c_int), intent(in), value :: proton_charge
|
||||||
|
real(c_double), intent(in), value :: alpha_max
|
||||||
|
integer(c_int), intent(in), value :: max_l_quantum_number
|
||||||
|
real(c_double), intent(in) :: alpha_min(*)
|
||||||
|
end function
|
||||||
|
end interface
|
||||||
|
|
||||||
|
interface numgrid_free_atom_grid
|
||||||
|
subroutine numgrid_free_atom_grid(context) bind (c)
|
||||||
|
import :: c_ptr
|
||||||
|
type(c_ptr), value :: context
|
||||||
|
end subroutine
|
||||||
|
end interface
|
||||||
|
|
||||||
|
interface numgrid_get_num_grid_points
|
||||||
|
function numgrid_get_num_grid_points(context) result(num_grid_points) bind (c)
|
||||||
|
import :: c_ptr, c_int
|
||||||
|
type(c_ptr), value :: context
|
||||||
|
integer(c_int) :: num_grid_points
|
||||||
|
end function
|
||||||
|
end interface
|
||||||
|
|
||||||
|
interface numgrid_get_num_radial_grid_points
|
||||||
|
function numgrid_get_num_radial_grid_points(context) result(num_radial_grid_points) bind (c)
|
||||||
|
import :: c_ptr, c_int
|
||||||
|
type(c_ptr), value :: context
|
||||||
|
integer(c_int) :: num_radial_grid_points
|
||||||
|
end function
|
||||||
|
end interface
|
||||||
|
|
||||||
|
interface numgrid_get_grid
|
||||||
|
subroutine numgrid_get_grid(context, &
|
||||||
|
num_centers, &
|
||||||
|
center_index, &
|
||||||
|
x_coordinates_bohr, &
|
||||||
|
y_coordinates_bohr, &
|
||||||
|
z_coordinates_bohr, &
|
||||||
|
proton_charges, &
|
||||||
|
grid_x_bohr, &
|
||||||
|
grid_y_bohr, &
|
||||||
|
grid_z_bohr, &
|
||||||
|
grid_w) bind (c)
|
||||||
|
import :: c_ptr, c_double, c_int
|
||||||
|
type(c_ptr), value :: context
|
||||||
|
integer(c_int), intent(in), value :: num_centers
|
||||||
|
integer(c_int), intent(in), value :: center_index
|
||||||
|
real(c_double), intent(in) :: x_coordinates_bohr(*)
|
||||||
|
real(c_double), intent(in) :: y_coordinates_bohr(*)
|
||||||
|
real(c_double), intent(in) :: z_coordinates_bohr(*)
|
||||||
|
integer(c_int), intent(in) :: proton_charges(*)
|
||||||
|
real(c_double), intent(inout) :: grid_x_bohr(*)
|
||||||
|
real(c_double), intent(inout) :: grid_y_bohr(*)
|
||||||
|
real(c_double), intent(inout) :: grid_z_bohr(*)
|
||||||
|
real(c_double), intent(inout) :: grid_w(*)
|
||||||
|
end subroutine
|
||||||
|
end interface
|
||||||
|
|
||||||
|
interface numgrid_get_radial_grid
|
||||||
|
subroutine numgrid_get_radial_grid(context, &
|
||||||
|
radial_grid_r_bohr,&
|
||||||
|
radial_grid_w) bind (c)
|
||||||
|
import :: c_ptr, c_double, c_int
|
||||||
|
type(c_ptr), value :: context
|
||||||
|
real(c_double), intent(inout) :: radial_grid_r_bohr(*)
|
||||||
|
real(c_double), intent(inout) :: radial_grid_w(*)
|
||||||
|
end subroutine
|
||||||
|
end interface
|
||||||
|
|
||||||
|
interface numgrid_get_angular_grid
|
||||||
|
subroutine numgrid_get_angular_grid(num_angular_grid_points, &
|
||||||
|
angular_grid_x_bohr, &
|
||||||
|
angular_grid_y_bohr, &
|
||||||
|
angular_grid_z_bohr, &
|
||||||
|
angular_grid_w) bind (c)
|
||||||
|
import :: c_double, c_int
|
||||||
|
integer(c_int), intent(in), value :: num_angular_grid_points
|
||||||
|
real(c_double), intent(inout) :: angular_grid_x_bohr(*)
|
||||||
|
real(c_double), intent(inout) :: angular_grid_y_bohr(*)
|
||||||
|
real(c_double), intent(inout) :: angular_grid_z_bohr(*)
|
||||||
|
real(c_double), intent(inout) :: angular_grid_w(*)
|
||||||
|
end subroutine
|
||||||
|
end interface
|
||||||
|
|
||||||
|
end module
|
||||||
156
src/eDFT/test_explicit.f90
Normal file
156
src/eDFT/test_explicit.f90
Normal file
@ -0,0 +1,156 @@
|
|||||||
|
subroutine test_numgrid
|
||||||
|
|
||||||
|
! in this test we compute the grid for O
|
||||||
|
! in the presence of two H in the H2O molecule
|
||||||
|
|
||||||
|
use numgrid
|
||||||
|
use, intrinsic :: iso_c_binding, only: c_ptr
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
real(8) :: radial_precision
|
||||||
|
integer :: min_num_angular_points
|
||||||
|
integer :: max_num_angular_points
|
||||||
|
integer :: num_centers
|
||||||
|
integer :: proton_charges(3)
|
||||||
|
real(8) :: x_coordinates_bohr(3)
|
||||||
|
real(8) :: y_coordinates_bohr(3)
|
||||||
|
real(8) :: z_coordinates_bohr(3)
|
||||||
|
real(8) :: alpha_max
|
||||||
|
integer :: max_l_quantum_number
|
||||||
|
real(8) :: alpha_min(3)
|
||||||
|
integer :: num_points
|
||||||
|
integer :: num_radial_points
|
||||||
|
integer :: num_angular_points
|
||||||
|
real(8), allocatable :: grid_x_bohr(:)
|
||||||
|
real(8), allocatable :: grid_y_bohr(:)
|
||||||
|
real(8), allocatable :: grid_z_bohr(:)
|
||||||
|
real(8), allocatable :: grid_w(:)
|
||||||
|
real(8), allocatable :: angular_grid_x_bohr(:)
|
||||||
|
real(8), allocatable :: angular_grid_y_bohr(:)
|
||||||
|
real(8), allocatable :: angular_grid_z_bohr(:)
|
||||||
|
real(8), allocatable :: angular_grid_w(:)
|
||||||
|
real(8), allocatable :: radial_grid_r_bohr(:)
|
||||||
|
real(8), allocatable :: radial_grid_w(:)
|
||||||
|
integer :: center_index
|
||||||
|
integer, parameter :: io_unit = 13
|
||||||
|
real(8) :: ref(4), own(4)
|
||||||
|
integer :: ipoint
|
||||||
|
integer :: j
|
||||||
|
real(8) :: error
|
||||||
|
type(c_ptr) :: context
|
||||||
|
|
||||||
|
radial_precision = 1.0d-12
|
||||||
|
min_num_angular_points = 86
|
||||||
|
max_num_angular_points = 302
|
||||||
|
|
||||||
|
num_centers = 3
|
||||||
|
|
||||||
|
proton_charges(1) = 8
|
||||||
|
proton_charges(2) = 1
|
||||||
|
proton_charges(3) = 1
|
||||||
|
|
||||||
|
x_coordinates_bohr(1) = 0.0d0
|
||||||
|
x_coordinates_bohr(2) = 1.43d0
|
||||||
|
x_coordinates_bohr(3) = -1.43d0
|
||||||
|
|
||||||
|
y_coordinates_bohr(1) = 0.0d0
|
||||||
|
y_coordinates_bohr(2) = 0.0d0
|
||||||
|
y_coordinates_bohr(3) = 0.0d0
|
||||||
|
|
||||||
|
z_coordinates_bohr(1) = 0.0d0
|
||||||
|
z_coordinates_bohr(2) = 1.1d0
|
||||||
|
z_coordinates_bohr(3) = 1.1d0
|
||||||
|
|
||||||
|
! oxygen
|
||||||
|
alpha_max = 11720.0d0
|
||||||
|
max_l_quantum_number = 2
|
||||||
|
alpha_min(1) = 0.3023d0
|
||||||
|
alpha_min(2) = 0.2753d0
|
||||||
|
alpha_min(3) = 1.185d0
|
||||||
|
|
||||||
|
open(unit=io_unit, file='../test/reference_grid/cc-pVDZ.txt', access='sequential', action='read')
|
||||||
|
|
||||||
|
context = numgrid_new_atom_grid(radial_precision, &
|
||||||
|
min_num_angular_points, &
|
||||||
|
max_num_angular_points, &
|
||||||
|
proton_charges(1), &
|
||||||
|
alpha_max, &
|
||||||
|
max_l_quantum_number, &
|
||||||
|
alpha_min)
|
||||||
|
|
||||||
|
num_points = numgrid_get_num_grid_points(context)
|
||||||
|
if (num_points /= 16364) stop 1
|
||||||
|
|
||||||
|
allocate(grid_x_bohr(num_points))
|
||||||
|
allocate(grid_y_bohr(num_points))
|
||||||
|
allocate(grid_z_bohr(num_points))
|
||||||
|
allocate(grid_w(num_points))
|
||||||
|
|
||||||
|
center_index = 0
|
||||||
|
|
||||||
|
call numgrid_get_grid(context, &
|
||||||
|
num_centers, &
|
||||||
|
center_index, &
|
||||||
|
x_coordinates_bohr, &
|
||||||
|
y_coordinates_bohr, &
|
||||||
|
z_coordinates_bohr, &
|
||||||
|
proton_charges, &
|
||||||
|
grid_x_bohr, &
|
||||||
|
grid_y_bohr, &
|
||||||
|
grid_z_bohr, &
|
||||||
|
grid_w)
|
||||||
|
|
||||||
|
do ipoint = 1, num_points
|
||||||
|
read(io_unit, *) ref(1), ref(2), ref(3), ref(4)
|
||||||
|
own(1) = grid_x_bohr(ipoint)
|
||||||
|
own(2) = grid_y_bohr(ipoint)
|
||||||
|
own(3) = grid_z_bohr(ipoint)
|
||||||
|
own(4) = grid_w(ipoint)
|
||||||
|
do j = 1, 4
|
||||||
|
error = own(j) - ref(j)
|
||||||
|
if (dabs(ref(j)) > 1.0e-15) error = error/ref(j)
|
||||||
|
if (dabs(error) > 1.0e-5) stop 1
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
close(io_unit)
|
||||||
|
|
||||||
|
deallocate(grid_x_bohr)
|
||||||
|
deallocate(grid_y_bohr)
|
||||||
|
deallocate(grid_z_bohr)
|
||||||
|
deallocate(grid_w)
|
||||||
|
|
||||||
|
num_radial_points = numgrid_get_num_radial_grid_points(context)
|
||||||
|
if (num_radial_points /= 106) stop 1
|
||||||
|
|
||||||
|
allocate(radial_grid_r_bohr(num_radial_points))
|
||||||
|
allocate(radial_grid_w(num_radial_points))
|
||||||
|
|
||||||
|
call numgrid_get_radial_grid(context, &
|
||||||
|
radial_grid_r_bohr, &
|
||||||
|
radial_grid_w)
|
||||||
|
|
||||||
|
deallocate(radial_grid_r_bohr)
|
||||||
|
deallocate(radial_grid_w)
|
||||||
|
|
||||||
|
num_angular_points = 14
|
||||||
|
|
||||||
|
allocate(angular_grid_x_bohr(num_angular_points))
|
||||||
|
allocate(angular_grid_y_bohr(num_angular_points))
|
||||||
|
allocate(angular_grid_z_bohr(num_angular_points))
|
||||||
|
allocate(angular_grid_w(num_angular_points))
|
||||||
|
|
||||||
|
call numgrid_get_angular_grid(num_angular_points, &
|
||||||
|
angular_grid_x_bohr, &
|
||||||
|
angular_grid_y_bohr, &
|
||||||
|
angular_grid_z_bohr, &
|
||||||
|
angular_grid_w)
|
||||||
|
|
||||||
|
deallocate(angular_grid_x_bohr)
|
||||||
|
deallocate(angular_grid_y_bohr)
|
||||||
|
deallocate(angular_grid_z_bohr)
|
||||||
|
deallocate(angular_grid_w)
|
||||||
|
|
||||||
|
call numgrid_free_atom_grid(context)
|
||||||
|
|
||||||
|
end subroutine
|
||||||
Loading…
Reference in New Issue
Block a user