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https://github.com/pfloos/quack
synced 2024-07-25 12:17:35 +02:00
numgrid project done
This commit is contained in:
parent
e3af2bb0aa
commit
1b3be7ae89
60
input/basis
60
input/basis
@ -1,38 +1,30 @@
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1 6
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1 6
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S 8
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1 1469.0000000 0.0007660
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2 220.5000000 0.0058920
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3 50.2600000 0.0296710
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4 14.2400000 0.1091800
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5 4.5810000 0.2827890
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6 1.5800000 0.4531230
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7 0.5640000 0.2747740
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8 0.0734500 0.0097510
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S 8
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1 1469.0000000 -0.0001200
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2 220.5000000 -0.0009230
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3 50.2600000 -0.0046890
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4 14.2400000 -0.0176820
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5 4.5810000 -0.0489020
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6 1.5800000 -0.0960090
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7 0.5640000 -0.1363800
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8 0.0734500 0.5751020
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S 1
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1 0.0280500 1.0000000
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P 3
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1 1.5340000 0.0227840
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2 0.2749000 0.1391070
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3 0.0736200 0.5003750
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P 1
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1 0.0240300 1.0000000
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D 1
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1 0.1239000 1.0000000
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2 3
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S 3
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S 3
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1 13.0100000 0.0196850
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1 33.8700000 0.0060680
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2 1.9620000 0.1379770
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2 5.0950000 0.0453080
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3 0.4446000 0.4781480
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3 1.1590000 0.2028220
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S 1
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S 1
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1 0.1220000 1.0000000
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1 0.3258000 1.0000000
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S 1
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1 0.1027000 1.0000000
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P 1
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P 1
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1 0.7270000 1.0000000
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1 1.4070000 1.0000000
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P 1
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1 0.3880000 1.0000000
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D 1
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1 1.0570000 1.0000000
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2 6
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S 3
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1 33.8700000 0.0060680
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2 5.0950000 0.0453080
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3 1.1590000 0.2028220
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S 1
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1 0.3258000 1.0000000
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S 1
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1 0.1027000 1.0000000
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P 1
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1 1.4070000 1.0000000
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P 1
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1 0.3880000 1.0000000
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D 1
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1 1.0570000 1.0000000
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@ -15,10 +15,10 @@
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# Hartree-Fock = 666
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# Hartree-Fock = 666
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1 RVWN5
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1 RVWN5
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# quadrature grid SG-n
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# quadrature grid SG-n
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2
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1
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# Number of states in ensemble (nEns)
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# Number of states in ensemble (nEns)
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2
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2
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.50000 0.00000
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0.00000 0.00000
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# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
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# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
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32 0.00001 T 5 1 1
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32 0.00001 T 5 1 1
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@ -1,5 +1,5 @@
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# nAt nEla nElb nCore nRyd
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# nAt nEla nElb nCore nRyd
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2 2 2 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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Li 0. 0. 0.
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H 0. 0. 0.
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H 0. 0. 3.099
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H 0. 0. 1.4
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@ -1,4 +1,4 @@
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2
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2
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Li 0.0000000000 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 1.6399202947
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H 0.0000000000 0.0000000000 0.7408481486
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60
input/weight
60
input/weight
@ -1,38 +1,30 @@
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1 6
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1 6
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S 8
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1 1469.0000000 0.0007660
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2 220.5000000 0.0058920
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3 50.2600000 0.0296710
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4 14.2400000 0.1091800
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5 4.5810000 0.2827890
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6 1.5800000 0.4531230
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7 0.5640000 0.2747740
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8 0.0734500 0.0097510
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S 8
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1 1469.0000000 -0.0001200
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2 220.5000000 -0.0009230
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3 50.2600000 -0.0046890
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4 14.2400000 -0.0176820
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5 4.5810000 -0.0489020
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6 1.5800000 -0.0960090
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7 0.5640000 -0.1363800
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8 0.0734500 0.5751020
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S 1
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1 0.0280500 1.0000000
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P 3
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1 1.5340000 0.0227840
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2 0.2749000 0.1391070
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3 0.0736200 0.5003750
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P 1
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1 0.0240300 1.0000000
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D 1
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1 0.1239000 1.0000000
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2 3
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S 3
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S 3
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1 13.0100000 0.0196850
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1 33.8700000 0.0060680
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2 1.9620000 0.1379770
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2 5.0950000 0.0453080
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3 0.4446000 0.4781480
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3 1.1590000 0.2028220
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S 1
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S 1
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1 0.1220000 1.0000000
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1 0.3258000 1.0000000
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S 1
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1 0.1027000 1.0000000
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P 1
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P 1
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1 0.7270000 1.0000000
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1 1.4070000 1.0000000
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P 1
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1 0.3880000 1.0000000
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D 1
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1 1.0570000 1.0000000
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2 6
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S 3
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1 33.8700000 0.0060680
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2 5.0950000 0.0453080
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3 1.1590000 0.2028220
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S 1
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1 0.3258000 1.0000000
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S 1
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1 0.1027000 1.0000000
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P 1
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1 1.4070000 1.0000000
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P 1
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1 0.3880000 1.0000000
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D 1
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1 1.0570000 1.0000000
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@ -24,7 +24,6 @@ subroutine build_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,
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double precision,intent(in) :: max_exponent(nNuc)
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double precision,intent(in) :: max_exponent(nNuc)
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double precision,intent(in) :: radial_precision
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double precision,intent(in) :: radial_precision
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integer,intent(in) :: nRad
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integer,intent(in) :: nAng
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integer,intent(in) :: nAng
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integer,intent(in) :: nGrid
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integer,intent(in) :: nGrid
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@ -37,12 +36,14 @@ subroutine build_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,
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integer :: min_num_angular_points
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integer :: min_num_angular_points
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integer :: max_num_angular_points
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integer :: max_num_angular_points
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integer :: num_points
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integer :: num_points
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integer :: num_radial_points
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integer :: center_index
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integer :: center_index
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type(c_ptr) :: context
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type(c_ptr) :: context
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! Output variables
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! Output variables
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integer,intent(out) :: nRad
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double precision,intent(out) :: root(ncart,nGrid)
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double precision,intent(out) :: root(ncart,nGrid)
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double precision,intent(out) :: weight(nGrid)
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double precision,intent(out) :: weight(nGrid)
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@ -56,6 +57,7 @@ subroutine build_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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iG = 0
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iG = 0
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nRad = 0
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do iNuc=1,nNuc
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do iNuc=1,nNuc
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@ -65,12 +67,15 @@ subroutine build_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,
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center_index = iNuc - 1
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center_index = iNuc - 1
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num_points = numgrid_get_num_grid_points(context)
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num_points = numgrid_get_num_grid_points(context)
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num_radial_points = numgrid_get_num_radial_grid_points(context)
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call numgrid_get_grid(context,nNuc,center_index,rNuc(:,1),rNuc(:,2),rNuc(:,3),int(ZNuc(:)), &
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call numgrid_get_grid(context,nNuc,center_index,rNuc(:,1),rNuc(:,2),rNuc(:,3),int(ZNuc(:)), &
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root(1,iG+1:iG+num_points),root(2,iG+1:iG+num_points),root(3,iG+1:iG+num_points), &
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root(1,iG+1:iG+num_points),root(2,iG+1:iG+num_points),root(3,iG+1:iG+num_points), &
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weight(iG+1:iG+num_points))
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weight(iG+1:iG+num_points))
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iG = iG + num_points
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iG = iG + num_points
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nRad = nRad + num_radial_points
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call numgrid_free_atom_grid(context)
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call numgrid_free_atom_grid(context)
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@ -82,11 +87,19 @@ subroutine build_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,
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! Print grid
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! Print grid
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write(*,*)
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write(*,'(A30,E10.1)') 'Radial precision = ',radial_precision
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write(*,'(A30,I10)') 'Number of radial points = ',nRad
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write(*,'(A30,I10)') 'Number of angular points = ',nAng
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write(*,'(A30,I10)') 'Total number of points = ',nGrid
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write(*,*)
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if(dump_grid) then
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if(dump_grid) then
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write(*,*) ' ***********************'
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write(*,*) ' ***********************'
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write(*,*) ' *** QUADRATURE GRID ***'
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write(*,*) ' *** QUADRATURE GRID ***'
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write(*,*) ' ***********************'
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write(*,*) ' ***********************'
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write(*,'(A10,3X,3A15)') 'Grid point','X','Y','Z'
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write(*,'(A10,3X,3A15)') 'Grid point','X','Y','Z'
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do iG=1,nGrid
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do iG=1,nGrid
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write(*,'(I10,3X,4F15.10)') iG,weight(iG),root(:,iG)
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write(*,'(I10,3X,4F15.10)') iG,weight(iG),root(:,iG)
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