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https://github.com/pfloos/quack
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bug print
This commit is contained in:
parent
57003acb75
commit
8433bf9281
45
input/basis
45
input/basis
@ -1,39 +1,16 @@
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1 10
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1 6
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S 8
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S 4
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1 24350.0000000 0.0005020
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1 234.0000000 0.0025870
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2 3650.0000000 0.0038810
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2 35.1600000 0.0195330
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3 829.6000000 0.0199970
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3 7.9890000 0.0909980
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4 234.0000000 0.0784180
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4 2.2120000 0.2720500
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5 75.6100000 0.2296760
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6 26.7300000 0.4327220
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7 9.9270000 0.3506420
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8 1.1020000 -0.0076450
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S 8
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1 24350.0000000 -0.0001180
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2 3650.0000000 -0.0009150
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3 829.6000000 -0.0047370
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4 234.0000000 -0.0192330
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5 75.6100000 -0.0603690
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6 26.7300000 -0.1425080
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7 9.9270000 -0.1777100
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8 1.1020000 0.6058360
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S 1
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S 1
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1 2.8360000 1.0000000
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1 0.6669000 1.0000000
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S 1
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S 1
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1 0.3782000 1.0000000
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1 0.2089000 1.0000000
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P 3
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1 54.7000000 0.0171510
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2 12.4300000 0.1076560
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3 3.6790000 0.3216810
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P 1
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P 1
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1 1.1430000 1.0000000
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1 3.0440000 1.0000000
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P 1
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P 1
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1 0.3300000 1.0000000
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1 0.7580000 1.0000000
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D 1
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D 1
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1 4.0140000 1.0000000
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1 1.9650000 1.0000000
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D 1
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1 1.0960000 1.0000000
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F 1
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1 2.5440000 1.0000000
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@ -11,8 +11,8 @@
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# G0F2 evGF2 G0F3 evGF3
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# G0F2 evGF2 G0F3 evGF3
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F 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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# G0T0 evGT qsGT
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T F F
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T F F
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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# MCMP2
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F
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F
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@ -1,4 +1,4 @@
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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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1 1 1 0 0
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# Znuc x y z
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# Znuc x y z
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Ne 0.0 0.0 0.0
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He 0.0 0.0 0.0
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@ -1,3 +1,3 @@
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1
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1
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Ne 0.0000000000 0.0000000000 0.0000000000
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He 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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# GF: maxSCF thresh DIIS n_diis lin renorm
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256 0.00001 T 5 T 3
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256 0.00001 T 5 T 3
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# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
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# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
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256 0.00001 T 5 F F F F F F T 0.000
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256 0.00001 T 5 F F T F F F T 0.000
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# ACFDT: AC Kx XBS
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# ACFDT: AC Kx XBS
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T F T
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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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45
input/weight
45
input/weight
@ -1,39 +1,16 @@
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1 10
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1 6
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S 8
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S 4
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1 24350.0000000 0.0005020
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1 234.0000000 0.0025870
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2 3650.0000000 0.0038810
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2 35.1600000 0.0195330
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3 829.6000000 0.0199970
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3 7.9890000 0.0909980
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4 234.0000000 0.0784180
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4 2.2120000 0.2720500
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5 75.6100000 0.2296760
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6 26.7300000 0.4327220
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7 9.9270000 0.3506420
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8 1.1020000 -0.0076450
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S 8
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1 24350.0000000 -0.0001180
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2 3650.0000000 -0.0009150
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3 829.6000000 -0.0047370
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4 234.0000000 -0.0192330
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5 75.6100000 -0.0603690
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6 26.7300000 -0.1425080
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7 9.9270000 -0.1777100
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8 1.1020000 0.6058360
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S 1
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S 1
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1 2.8360000 1.0000000
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1 0.6669000 1.0000000
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S 1
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S 1
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1 0.3782000 1.0000000
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1 0.2089000 1.0000000
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P 3
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1 54.7000000 0.0171510
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2 12.4300000 0.1076560
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3 3.6790000 0.3216810
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P 1
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P 1
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1 1.1430000 1.0000000
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1 3.0440000 1.0000000
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P 1
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P 1
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1 0.3300000 1.0000000
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1 0.7580000 1.0000000
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D 1
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D 1
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1 4.0140000 1.0000000
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1 1.9650000 1.0000000
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D 1
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1 1.0960000 1.0000000
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F 1
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1 2.5440000 1.0000000
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@ -197,10 +197,10 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
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write(*,*)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 correlation energy (singlet) =',EcRPA(1)
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write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0T0 correlation energy (singlet) =',EcRPA(1)
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write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 correlation energy (triplet) =',EcRPA(2)
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write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0T0 correlation energy (triplet) =',EcRPA(2)
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write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 correlation energy =',EcRPA(1) + EcRPA(2)
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write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0T0 correlation energy =',EcRPA(1) + EcRPA(2)
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write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2)
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write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0T0 total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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write(*,*)
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