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added the point charges
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@ -204,7 +204,7 @@ BEGIN_PROVIDER [ double precision, ao_integrals_pt_chrg, (ao_num,ao_num)]
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
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!$OMP num_A,num_B,Z,c,c1,n_pt_in) &
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!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,pts_charge_coord,ao_coef_normalized_ordered_transp,&
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!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,pts_charge_coord,ao_coef_normalized_ordered_transp,nucl_coord,&
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!$OMP n_pt_max_integrals,ao_integrals_pt_chrg,n_pts_charge,pts_charge_z)
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n_pt_in = n_pt_max_integrals
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@ -214,13 +214,13 @@ BEGIN_PROVIDER [ double precision, ao_integrals_pt_chrg, (ao_num,ao_num)]
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do j = 1, ao_num
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num_A = ao_nucl(j)
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power_A(1:3)= ao_power(j,1:3)
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A_center(1:3) = pts_charge_coord(num_A,1:3)
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A_center(1:3) = nucl_coord(num_A,1:3)
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do i = 1, ao_num
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num_B = ao_nucl(i)
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power_B(1:3)= ao_power(i,1:3)
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B_center(1:3) = pts_charge_coord(num_B,1:3)
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B_center(1:3) = nucl_coord(num_B,1:3)
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do l=1,ao_prim_num(j)
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alpha = ao_expo_ordered_transp(l,j)
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@ -240,7 +240,7 @@ BEGIN_PROVIDER [ double precision, ao_integrals_pt_chrg, (ao_num,ao_num)]
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c1 = NAI_pol_mult( A_center, B_center, power_A, power_B &
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, alpha, beta, C_center, n_pt_in )
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c = c - Z * c1
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c = c + Z * c1
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enddo
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ao_integrals_pt_chrg(i,j) = ao_integrals_pt_chrg(i,j) &
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@ -2,6 +2,11 @@
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import os
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import sys
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# First argument is the EZFIO file
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# It reads a file EZFIO_point_charges.xyz written in this way:
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# charge x y z (Angstrom)
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# for all charges
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def zip_in_ezfio(ezfio,tmp):
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tmpzip=tmp+".gz"
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@ -22,9 +27,10 @@ EZFIO=EZFIO.replace("/", "")
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print(EZFIO)
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# Reading the point charges and convert the Angstrom geometry in Bohr for QP
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f = open('point_charges.xyz','r')
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f = open(EZFIO+'_point_charges.xyz','r')
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lines = f.readlines()
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convert_angs_to_bohr=1.88973
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convert_angs_to_bohr=1.8897259885789233
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n_charges=0
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coord_x=[]
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coord_y=[]
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