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https://github.com/pfloos/quack
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IntPak read geom fixed
This commit is contained in:
parent
84e906db3e
commit
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@ -1,5 +0,0 @@
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# nAt nEl nCore nRyd
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2 12 4 0
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# Znuc x y z
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5. 0. 0. 0.6
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7. 0. 0. -0.6
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@ -1,4 +1,4 @@
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# nAt nEl nCore nRyd
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# nAt nEla nElb nCore nRyd
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1 2 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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0. 0.0 0.0 0.0
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X 0.0 0.0 0.0
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44
input/basis
44
input/basis
@ -1,29 +1,29 @@
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1 6
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1 6
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S 8 1.00
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S 8 1.00
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1469.0000000 0.0007660
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2940.0000000 0.0006800
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220.5000000 0.0058920
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441.2000000 0.0052360
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50.2600000 0.0296710
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100.5000000 0.0266060
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14.2400000 0.1091800
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28.4300000 0.0999930
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4.5810000 0.2827890
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9.1690000 0.2697020
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1.5800000 0.4531230
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3.1960000 0.4514690
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0.5640000 0.2747740
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1.1590000 0.2950740
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0.0734500 0.0097510
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0.1811000 0.0125870
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S 8 1.00
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S 8 1.00
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1469.0000000 -0.0001200
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2940.0000000 -0.0001230
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220.5000000 -0.0009230
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441.2000000 -0.0009660
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50.2600000 -0.0046890
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100.5000000 -0.0048310
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14.2400000 -0.0176820
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28.4300000 -0.0193140
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4.5810000 -0.0489020
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9.1690000 -0.0532800
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1.5800000 -0.0960090
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3.1960000 -0.1207230
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0.5640000 -0.1363800
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1.1590000 -0.1334350
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0.0734500 0.5751020
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0.1811000 0.5307670
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S 1 1.00
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S 1 1.00
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0.0280500 1.0000000
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0.0589000 1.0000000
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P 3 1.00
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P 3 1.00
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1.5340000 0.0227840
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3.6190000 0.0291110
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0.2749000 0.1391070
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0.7110000 0.1693650
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0.0736200 0.5003750
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0.1951000 0.5134580
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P 1 1.00
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P 1 1.00
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0.0240300 1.0000000
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0.0601800 1.0000000
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D 1 1.00
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D 1 1.00
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0.1239000 1.0000000
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0.2380000 1.0000000
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@ -1,5 +1,5 @@
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# RHF UHF MOM
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# RHF UHF MOM
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F T F
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T F F
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# MP2 MP3 MP2-F12
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# MP2 MP3 MP2-F12
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F F F
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F F F
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# CCD CCSD CCSD(T)
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# CCD CCSD CCSD(T)
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@ -9,6 +9,6 @@
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# GF2 GF3
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# GF2 GF3
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F F
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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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T T 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 2 1 0 0
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1 2 2 0 0
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# Znuc x y z
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# Znuc x y z
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Li 0.0 0.0 0.0
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Be 0.0 0.0 0.0
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@ -9,6 +9,6 @@
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# GF: maxSCF thresh DIIS n_diis renormalization
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# GF: maxSCF thresh DIIS n_diis renormalization
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64 0.00001 T 5 3
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64 0.00001 T 5 3
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# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize
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# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize
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64 0.00001 T 15 F F F F F F F
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64 0.00001 T 5 F F F F F F F
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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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44
input/weight
44
input/weight
@ -1,29 +1,29 @@
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1 6
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1 6
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S 8 1.00
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S 8 1.00
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1469.0000000 0.0007660
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2940.0000000 0.0006800
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220.5000000 0.0058920
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441.2000000 0.0052360
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50.2600000 0.0296710
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100.5000000 0.0266060
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14.2400000 0.1091800
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28.4300000 0.0999930
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4.5810000 0.2827890
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9.1690000 0.2697020
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1.5800000 0.4531230
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3.1960000 0.4514690
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0.5640000 0.2747740
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1.1590000 0.2950740
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0.0734500 0.0097510
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0.1811000 0.0125870
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S 8 1.00
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S 8 1.00
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1469.0000000 -0.0001200
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2940.0000000 -0.0001230
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220.5000000 -0.0009230
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441.2000000 -0.0009660
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50.2600000 -0.0046890
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100.5000000 -0.0048310
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14.2400000 -0.0176820
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28.4300000 -0.0193140
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4.5810000 -0.0489020
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9.1690000 -0.0532800
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1.5800000 -0.0960090
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3.1960000 -0.1207230
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0.5640000 -0.1363800
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1.1590000 -0.1334350
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0.0734500 0.5751020
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0.1811000 0.5307670
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S 1 1.00
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S 1 1.00
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0.0280500 1.0000000
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0.0589000 1.0000000
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P 3 1.00
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P 3 1.00
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1.5340000 0.0227840
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3.6190000 0.0291110
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0.2749000 0.1391070
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0.7110000 0.1693650
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0.0736200 0.5003750
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0.1951000 0.5134580
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P 1 1.00
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P 1 1.00
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0.0240300 1.0000000
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0.0601800 1.0000000
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D 1 1.00
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D 1 1.00
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0.1239000 1.0000000
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0.2380000 1.0000000
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@ -248,6 +248,7 @@ subroutine Compute2eInt(debug,chemist_notation,iType,nShell, &
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if(chemist_notation) then
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if(chemist_notation) then
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write(iFile,'(I6,I6,I6,I6,F20.15)') iBasA1,iBasB1,iBasA2,iBasB2,c2eInt
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write(iFile,'(I6,I6,I6,I6,F20.15)') iBasA1,iBasB1,iBasA2,iBasB2,c2eInt
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! write(iFile,'(F20.15,I6,I6,I6,I6)') c2eInt,iBasA1,iBasB1,iBasA2,iBasB2
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if(debug) then
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if(debug) then
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write(*,'(A10,1X,F16.10,1X,I6,1X,I6,1X,I6,1X,I6)') &
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write(*,'(A10,1X,F16.10,1X,I6,1X,I6,1X,I6,1X,I6)') &
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@ -257,6 +258,7 @@ subroutine Compute2eInt(debug,chemist_notation,iType,nShell, &
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else
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else
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write(iFile,'(I6,I6,I6,I6,F20.15)') iBasA1,iBasA2,iBasB1,iBasB2,c2eInt
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write(iFile,'(I6,I6,I6,I6,F20.15)') iBasA1,iBasA2,iBasB1,iBasB2,c2eInt
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! write(iFile,'(F20.15,I6,I6,I6,I6)') c2eInt,iBasA1,iBasA2,iBasB1,iBasB2
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if(debug) then
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if(debug) then
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write(*,'(A10,1X,F16.10,1X,I6,1X,I6,1X,I6,1X,I6)') &
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write(*,'(A10,1X,F16.10,1X,I6,1X,I6,1X,I6,1X,I6)') &
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@ -136,6 +136,7 @@ subroutine ComputeKin(debug,nShell, &
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nSigcKin = nSigcKin + 1
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nSigcKin = nSigcKin + 1
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t_cKin = end_cKin - start_cKin
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t_cKin = end_cKin - start_cKin
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write(9,'(I6,I6,F20.15)') iBasA,iBasB,cKin
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write(9,'(I6,I6,F20.15)') iBasA,iBasB,cKin
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! write(9,'(F20.15,I6,I6)') cKin,iBasA,iBasB
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if(debug) then
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if(debug) then
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write(*,'(A10,1X,F16.10,1X,I6,1X,I6)') '(a|T|b) = ',cKin,iBasA,iBasB
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write(*,'(A10,1X,F16.10,1X,I6,1X,I6)') '(a|T|b) = ',cKin,iBasA,iBasB
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end if
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end if
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@ -160,6 +160,7 @@ subroutine ComputeNuc(debug,nShell, &
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nSigcNuc = nSigcNuc + 1
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nSigcNuc = nSigcNuc + 1
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t_cNuc = end_cNuc - start_cNuc
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t_cNuc = end_cNuc - start_cNuc
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write(10,'(I6,I6,F20.15)') iBasA,iBasB,cNuc
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write(10,'(I6,I6,F20.15)') iBasA,iBasB,cNuc
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! write(10,'(F20.15,I6,I6)') cNuc,iBasA,iBasB
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if(debug) then
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if(debug) then
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write(*,'(A10,1X,F16.10,1X,I6,1X,I6)') '(a|V|b) = ',cNuc,iBasA,iBasB
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write(*,'(A10,1X,F16.10,1X,I6,1X,I6)') '(a|V|b) = ',cNuc,iBasA,iBasB
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write(*,*)
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write(*,*)
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@ -139,6 +139,7 @@ subroutine ComputeOv(debug,nBas,nShell, &
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nSigcOv = nSigcOv + 1
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nSigcOv = nSigcOv + 1
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t_cOv = end_cOv - start_cOv
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t_cOv = end_cOv - start_cOv
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write(8,'(I6,I6,F20.15)') iBasA,iBasB,cOv
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write(8,'(I6,I6,F20.15)') iBasA,iBasB,cOv
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! write(8,'(F20.15,I6,I6)') cOv,iBasA,iBasB
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if(debug) then
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if(debug) then
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write(*,'(A10,1X,F16.10,1X,I6,1X,I6)') '(a|b) = ',cOv,iBasA,iBasB
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write(*,'(A10,1X,F16.10,1X,I6,1X,I6)') '(a|b) = ',cOv,iBasA,iBasB
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end if
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end if
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@ -19,7 +19,7 @@ program IntPak
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logical :: do4eInt(n4eInt)
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logical :: do4eInt(n4eInt)
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integer :: nNuc,nBas,iType
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integer :: nNuc,nBas,iType
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integer :: nEl,nO,nV,nC,nR
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integer :: nEl(nspin),nC(nspin),nO(nspin),nV(nspin),nR(nspin),nS(nspin)
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double precision :: ExpS
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double precision :: ExpS
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double precision :: ENuc
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double precision :: ENuc
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integer :: KG
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integer :: KG
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@ -23,19 +23,28 @@ function element_number(element_name)
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integer :: ielement
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integer :: ielement
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!=====
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!=====
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ielement=1
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ielement = 1
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if(ADJUSTL(element_name) == ADJUSTL('X')) then
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element_number = 0
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else
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do while( ADJUSTL(element_name) /= ADJUSTL(element_list(ielement)) )
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do while( ADJUSTL(element_name) /= ADJUSTL(element_list(ielement)) )
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if( ielement == nelement_max ) then
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if( ielement == nelement_max ) then
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write(*,'(a,a)') ' Input symbol ',element_name
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write(*,'(a,a)') ' Input symbol ',element_name
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write(*,'(a,i3,a)') ' Element symbol is not one of first ',nelement_max,' elements'
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write(*,'(a,i3,a)') ' Element symbol is not one of first ',nelement_max,' elements'
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write(*,*) '!!! element symbol not understood !!!'
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write(*,*) '!!! element symbol not understood !!!'
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stop
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stop
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endif
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end if
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ielement = ielement + 1
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ielement = ielement + 1
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enddo
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end do
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element_number = ielement
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element_number = ielement
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end if
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end function element_number
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end function element_number
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function element_core(zval,zatom)
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function element_core(zval,zatom)
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@ -33,7 +33,7 @@ subroutine read_geometry(nNuc,ZNuc,rNuc,ENuc)
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do i=1,nNuc
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do i=1,nNuc
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read(1,*) El,rNuc(i,1),rNuc(i,2),rNuc(i,3)
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read(1,*) El,rNuc(i,1),rNuc(i,2),rNuc(i,3)
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ZNuc(i) = element_number(El)
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ZNuc(i) = dble(element_number(El))
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enddo
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enddo
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! Compute nuclear repulsion energy
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! Compute nuclear repulsion energy
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