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https://github.com/pfloos/quack
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127
input/basis
127
input/basis
@ -1,71 +1,64 @@
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1 9
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1 9046.0000000 0.0007000
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2 1357.0000000 0.0053890
|
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3 309.3000000 0.0274060
|
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4 87.7300000 0.1032070
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5 28.5600000 0.2787230
|
||||
6 10.2100000 0.4485400
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||||
7 3.8380000 0.2782380
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8 0.7466000 0.0154400
|
||||
S 8
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1 9046.0000000 -0.0001530
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2 1357.0000000 -0.0012080
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4 87.7300000 -0.0245440
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5 28.5600000 -0.0674590
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6 10.2100000 -0.1580780
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7 3.8380000 -0.1218310
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8 0.7466000 0.5490030
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1 6
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S 9
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||||
1 9.046000E+03 7.000000E-04
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||||
2 1.357000E+03 5.389000E-03
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||||
3 3.093000E+02 2.740600E-02
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||||
4 8.773000E+01 1.032070E-01
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5 2.856000E+01 2.787230E-01
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6 1.021000E+01 4.485400E-01
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7 3.838000E+00 2.782380E-01
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8 7.466000E-01 1.544000E-02
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9 2.248000E-01 -2.864000E-03
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S 9
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1 9.046000E+03 -1.530000E-04
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2 1.357000E+03 -1.208000E-03
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3 3.093000E+02 -5.992000E-03
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4 8.773000E+01 -2.454400E-02
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5 2.856000E+01 -6.745900E-02
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6 1.021000E+01 -1.580780E-01
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7 3.838000E+00 -1.218310E-01
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8 7.466000E-01 5.490030E-01
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9 2.248000E-01 5.788150E-01
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S 1
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1 0.2248000 1.0000000
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1 2.248000E-01 1.000000E+00
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P 4
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1 1.355000E+01 3.991900E-02
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2 2.917000E+00 2.171690E-01
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3 7.973000E-01 5.103190E-01
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4 2.185000E-01 4.622140E-01
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P 1
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1 2.185000E-01 1.000000E+00
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D 1
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1 8.170000E-01 1.0000000
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2 6
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S 9
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1 9.046000E+03 7.000000E-04
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2 1.357000E+03 5.389000E-03
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3 3.093000E+02 2.740600E-02
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4 8.773000E+01 1.032070E-01
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5 2.856000E+01 2.787230E-01
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6 1.021000E+01 4.485400E-01
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7 3.838000E+00 2.782380E-01
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8 7.466000E-01 1.544000E-02
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9 2.248000E-01 -2.864000E-03
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S 9
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1 9.046000E+03 -1.530000E-04
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2 1.357000E+03 -1.208000E-03
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3 3.093000E+02 -5.992000E-03
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4 8.773000E+01 -2.454400E-02
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5 2.856000E+01 -6.745900E-02
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6 1.021000E+01 -1.580780E-01
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7 3.838000E+00 -1.218310E-01
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8 7.466000E-01 5.490030E-01
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9 2.248000E-01 5.788150E-01
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S 1
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1 0.0612400 1.0000000
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P 3
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1 13.5500000 0.0399190
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2 2.9170000 0.2171690
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3 0.7973000 0.5103190
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1 2.248000E-01 1.000000E+00
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P 4
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1 1.355000E+01 3.991900E-02
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2 2.917000E+00 2.171690E-01
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3 7.973000E-01 5.103190E-01
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4 2.185000E-01 4.622140E-01
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P 1
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1 0.2185000 1.0000000
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P 1
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1 0.0561100 1.0000000
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1 2.185000E-01 1.000000E+00
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D 1
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1 0.8170000 1.0000000
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D 1
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1 0.2300000 1.0000000
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2 9
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S 8
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1 9046.0000000 0.0007000
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2 1357.0000000 0.0053890
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3 309.3000000 0.0274060
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4 87.7300000 0.1032070
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5 28.5600000 0.2787230
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6 10.2100000 0.4485400
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7 3.8380000 0.2782380
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8 0.7466000 0.0154400
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S 8
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1 9046.0000000 -0.0001530
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2 1357.0000000 -0.0012080
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3 309.3000000 -0.0059920
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4 87.7300000 -0.0245440
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5 28.5600000 -0.0674590
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6 10.2100000 -0.1580780
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7 3.8380000 -0.1218310
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8 0.7466000 0.5490030
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S 1
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1 0.2248000 1.0000000
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S 1
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1 0.0612400 1.0000000
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P 3
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1 13.5500000 0.0399190
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2 2.9170000 0.2171690
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3 0.7973000 0.5103190
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P 1
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1 0.2185000 1.0000000
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P 1
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1 0.0561100 1.0000000
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D 1
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1 0.8170000 1.0000000
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D 1
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1 0.2300000 1.0000000
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1 8.170000E-01 1.0000000
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@ -9,11 +9,11 @@
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# CIS CID CISD
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F F F
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# RPA RPAx ppRPA
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F F F
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F T F
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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# G0W0 evGW qsGW
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T F F
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F 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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@ -383,7 +383,7 @@ program QuAcK
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if(doCCD) then
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call cpu_time(start_CCD)
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call CCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC(1),nO(1),nV(1),nR(1), &
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call CCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR, &
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ERI_MO,ENuc,ERHF,eHF)
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call cpu_time(end_CCD)
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@ -402,7 +402,7 @@ program QuAcK
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if(doCCSD) then
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call cpu_time(start_CCSD)
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call CCSD(maxSCF_CC,thresh_CC,n_diis_CC,doCCSDT,nBas,nC(1),nO(1),nV(1),nR(1), &
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call CCSD(maxSCF_CC,thresh_CC,n_diis_CC,doCCSDT,nBas,nC,nO,nV,nR, &
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ERI_MO,ENuc,ERHF,eHF)
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call cpu_time(end_CCSD)
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@ -419,7 +419,7 @@ program QuAcK
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if(do_drCCD) then
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call cpu_time(start_CCD)
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call drCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC(1),nO(1),nV(1),nR(1), &
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call drCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR, &
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ERI_MO,ENuc,ERHF,eHF)
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call cpu_time(end_CCD)
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@ -436,7 +436,7 @@ program QuAcK
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if(do_rCCD) then
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call cpu_time(start_CCD)
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call rCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC(1),nO(1),nV(1),nR(1), &
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call rCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR, &
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ERI_MO,ENuc,ERHF,eHF)
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call cpu_time(end_CCD)
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@ -453,7 +453,7 @@ program QuAcK
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if(do_lCCD) then
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call cpu_time(start_CCD)
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call lCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC(1),nO(1),nV(1),nR(1), &
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call lCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR, &
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ERI_MO,ENuc,ERHF,eHF)
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call cpu_time(end_CCD)
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@ -470,7 +470,7 @@ program QuAcK
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if(do_pCCD) then
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call cpu_time(start_CCD)
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call pCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC(1),nO(1),nV(1),nR(1), &
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call pCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR, &
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ERI_MO,ENuc,ERHF,eHF)
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call cpu_time(end_CCD)
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@ -570,7 +570,7 @@ program QuAcK
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call cpu_time(start_ppRPA)
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call ppRPA(singlet_manifold,triplet_manifold, &
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nBas,nC(1),nO(1),nV(1),nR(1),ENuc,ERHF,ERI_MO,eHF)
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nBas,nC,nO,nV,nR,ENuc,ERHF,ERI_MO,eHF)
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call cpu_time(end_ppRPA)
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t_ppRPA = end_ppRPA - start_ppRPA
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@ -587,7 +587,7 @@ program QuAcK
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! call cpu_time(start_ADC)
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! call ADC(singlet_manifold,triplet_manifold,maxSCF_GF,thresh_GF,n_diis_GF, &
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! nBas,nC(1),nO(1),nV(1),nR(1),eHF,ERI_MO)
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! nBas,nC,nO,nV,nR,eHF,ERI_MO)
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! call cpu_time(end_ADC)
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! t_ADC = end_ADC - start_ADC
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@ -604,7 +604,7 @@ program QuAcK
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call cpu_time(start_GF2)
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call G0F2(BSE_GF,TDA_GF,singlet_manifold,triplet_manifold,linGF, &
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eta_GF,nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,ERI_MO,eHF)
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eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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call cpu_time(end_GF2)
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t_GF2 = end_GF2 - start_GF2
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@ -621,7 +621,7 @@ program QuAcK
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call cpu_time(start_GF2)
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call evGF2(BSE_GF,TDA_GF,maxSCF_GF,thresh_GF,n_diis_GF,singlet_manifold,triplet_manifold,linGF, &
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eta_GF,nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,ERI_MO,eHF)
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eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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call cpu_time(end_GF2)
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t_GF2 = end_GF2 - start_GF2
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@ -637,7 +637,7 @@ program QuAcK
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if(doG0F3) then
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call cpu_time(start_GF3)
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call G0F3(renormGF,nBas,nC(1),nO(1),nV(1),nR(1),ERI_MO,eHF)
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call G0F3(renormGF,nBas,nC,nO,nV,nR,ERI_MO,eHF)
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call cpu_time(end_GF3)
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t_GF3 = end_GF3 - start_GF3
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@ -653,7 +653,7 @@ program QuAcK
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if(doevGF3) then
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call cpu_time(start_GF3)
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call evGF3(maxSCF_GF,thresh_GF,n_diis_GF,renormGF,nBas,nC(1),nO(1),nV(1),nR(1),ERI_MO,eHF)
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call evGF3(maxSCF_GF,thresh_GF,n_diis_GF,renormGF,nBas,nC,nO,nV,nR,ERI_MO,eHF)
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call cpu_time(end_GF3)
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t_GF3 = end_GF3 - start_GF3
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@ -673,7 +673,7 @@ program QuAcK
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call cpu_time(start_G0W0)
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call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_GW, &
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singlet_manifold,triplet_manifold,linGW,eta_GW, &
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nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0)
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0)
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call cpu_time(end_G0W0)
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t_G0W0 = end_G0W0 - start_G0W0
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@ -691,7 +691,7 @@ program QuAcK
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call cpu_time(start_evGW)
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call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
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BSE_GW,TDA_GW,G0W,GW0,singlet_manifold,triplet_manifold,eta_GW, &
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nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0)
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0)
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call cpu_time(end_evGW)
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t_evGW = end_evGW - start_evGW
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@ -709,7 +709,7 @@ program QuAcK
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call cpu_time(start_qsGW)
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call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
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BSE_GW,TDA_GW,G0W,GW0,singlet_manifold,triplet_manifold,eta_GW, &
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nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,PHF,cHF,eHF)
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,PHF,cHF,eHF)
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call cpu_time(end_qsGW)
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t_qsGW = end_qsGW - start_qsGW
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@ -729,7 +729,7 @@ program QuAcK
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call cpu_time(start_G0T0)
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call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_GW, &
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singlet_manifold,triplet_manifold,linGW,eta_GW, &
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nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,ERI_MO,eHF,eG0T0)
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0T0)
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call cpu_time(end_G0T0)
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t_G0T0 = end_G0T0 - start_G0T0
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@ -747,7 +747,7 @@ program QuAcK
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call cpu_time(start_evGT)
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call evGT(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, &
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BSE_GW,TDA_GW,singlet_manifold,triplet_manifold,eta_GW, &
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nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,ERI_MO,eHF,eG0T0)
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0T0)
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call cpu_time(end_evGT)
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t_evGT = end_evGT - start_evGT
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@ -864,7 +864,7 @@ program QuAcK
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call cpu_time(start_G0W0)
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call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_GW, &
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singlet_manifold,triplet_manifold,linGW,eta_GW, &
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nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,Hc,H,ERI_ERF_MO,PHF,cHF,eHF,eG0W0)
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_ERF_MO,PHF,cHF,eHF,eG0W0)
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call cpu_time(end_G0W0)
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t_G0W0 = end_G0W0 - start_G0W0
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@ -878,7 +878,7 @@ program QuAcK
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call cpu_time(start_G0T0)
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call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_GW, &
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singlet_manifold,triplet_manifold,linGW,eta_GW, &
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nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,ERI_ERF_MO,eHF,eG0T0)
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_ERF_MO,eHF,eG0T0)
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call cpu_time(end_G0T0)
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t_G0T0 = end_G0T0 - start_G0T0
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@ -62,6 +62,8 @@ subroutine RPAx(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,eta, &
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call linear_response(ispin,.false.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,e,ERI,rho, &
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EcRPAx(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('RPAx ',ispin,nS,Omega(:,ispin))
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call print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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endif
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@ -74,6 +76,7 @@ subroutine RPAx(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,eta, &
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call linear_response(ispin,.false.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,e,ERI,rho, &
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EcRPAx(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('RPAx ',ispin,nS,Omega(:,ispin))
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call print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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endif
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@ -22,6 +22,7 @@ subroutine print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega,XpY,XmY)
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integer :: ia,jb,i,j,a,b
|
||||
integer,parameter :: maxS = 10
|
||||
double precision,parameter :: thres_vec = 0.1d0
|
||||
double precision :: norm
|
||||
double precision,allocatable :: X(:)
|
||||
double precision,allocatable :: Y(:)
|
||||
|
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@ -32,31 +33,38 @@ subroutine print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega,XpY,XmY)
|
||||
write(*,*)
|
||||
do ia=1,min(nS,maxS)
|
||||
|
||||
X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
|
||||
Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
|
||||
X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
|
||||
Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
|
||||
|
||||
norm = 0d0
|
||||
do jb=1,nS
|
||||
norm = norm + X(jb)*X(jb)
|
||||
end do
|
||||
norm = sqrt(norm)
|
||||
|
||||
print*,'--------------------------------'
|
||||
write(*,'(A15,I3,A2,F10.6,A3)') ' Excitation n. ',ia,': ',Omega(ia)*HaToeV,' eV'
|
||||
print*,'--------------------------------'
|
||||
print*,'Resonant vectors'
|
||||
print*,'--------------------------------'
|
||||
print*,'--------------------------------'
|
||||
write(*,'(A15,I3,A2,F10.6,A3)') ' Excitation n. ',ia,': ',Omega(ia)*HaToeV,' eV'
|
||||
print*,'--------------------------------'
|
||||
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
if(abs(X(jb)) > thres_vec) write(*,'(I3,A5,I3,A3,F10.6)') j,' --> ',b,' = ',X(jb)
|
||||
if(abs(X(jb)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') j,' -> ',b,' = ',X(jb)/sqrt(2d0)
|
||||
end do
|
||||
end do
|
||||
|
||||
print*,'--------------------------------'
|
||||
print*,'Anti-resonant vectors'
|
||||
print*,'--------------------------------'
|
||||
norm = 0d0
|
||||
do jb=1,nS
|
||||
norm = norm + Y(jb)*Y(jb)
|
||||
end do
|
||||
norm = sqrt(norm)
|
||||
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
if(abs(Y(jb)) > thres_vec) write(*,'(I3,A5,I3,A3,F10.6)') j,' --> ',b,' = ',Y(jb)
|
||||
if(abs(Y(jb)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') j,' <- ',b,' = ',Y(jb)/sqrt(2d0)
|
||||
end do
|
||||
end do
|
||||
write(*,*)
|
||||
|
Loading…
Reference in New Issue
Block a user