Perovskite Salt Weight Calculator

MainDefs

######### user input #########
MA=1
Cs=0
FA=0
Pb=1
Br=1.5
I=1.5
Cl=0

Molarity=1 # M
volume=3 # ml

###########

b=np.array([MA,Cs,FA,Pb,Br,I,Cl])
give_me_recipe(b,Molarity*volume)

import numpy as np
import itertools
import math
def solver(A,b):
return np.transpose(np.matmul(np.linalg.inv(A),b))

def generate_combinations(a, b):
    nums = [1] * a + [0] * (b - a)
    unique_permutations = set(itertools.permutations(nums))
    result = [list(perm) for perm in unique_permutations]
    return result

def remove_zero_columns(A, b):
    A = np.array(A)
    b = np.array(b)
    non_zero_indices = np.nonzero(b)[0]
    new_A = A[:, non_zero_indices]
    return new_A

def replace_ones_with_values(a, b):
    a_index = 0
    new_b = []
    for value in b:
        if value == 1:
            new_b.append(a[a_index])
            a_index += 1
        else:
            new_b.append(value)

    return new_b

def compu_reduction(remove_x,A,b,Chemical_List,Element_List):
    n=0
    Chemical_List_remove_index=[]
    for i in Chemical_List:
        if remove_x in i:
            Chemical_List_remove_index.append(n)
        n=n+1
    Chemical_List=np.delete(Chemical_List,Chemical_List_remove_index,axis=0)
    A=np.delete(A,Chemical_List_remove_index,axis=0)
    n=0
    for i in Element_List:
        if remove_x in i:
            A=np.delete(A,n,axis=1)
            b=np.delete(b,n)
        n=n+1
    Element_List.remove(remove_x)
    return A,b,Chemical_List,Element_List

def give_me_recipe(b,mmol):
    Chemical_List=['MACl','CsCl','FACl','MAI','MABr','CsI','CsBr','FAI','FABr','PbI2','PbBr2','PbCl2']
    Chemical_weight={'MACl':67.52,
                 'CsCl':168.36,
                 'FACl':80.52,
                 'MAI':158.97,
                 'MABr':111.97,
                 'CsI':259.81,
                 'CsBr':212.81,
                 'FAI':172.00,
                 'FABr':125.00,
                 'PbI2':461.00,
                 'PbBr2':367.00,
                 'PbCl2':278.11}
    Element_List0=['MA','Cs','FA','Pb','Br','I','Cl']
    Element_List=['MA','Cs','FA','Pb','Br','I','Cl']
    if abs(b[0]+b[1]+b[2]+2*b[3]-b[4]-b[5]-b[6])>0.0001:
        print('The charge is not balanced.')
#         print('Are you kidding me?')
    else:
        A=np.array([[1,0,0,0,0,0,1],
                    [0,1,0,0,0,0,1],
                    [0,0,1,0,0,0,1],
                    [1,0,0,0,0,1,0],
                    [1,0,0,0,1,0,0],
                    [0,1,0,0,0,1,0],
                    [0,1,0,0,1,0,0],
                    [0,0,1,0,0,1,0],
                    [0,0,1,0,1,0,0],
                    [0,0,0,1,0,2,0],
                    [0,0,0,1,2,0,0],
                   [0,0,0,1,0,0,2]])
        n=0
        for i in b:
            if i==0:
                A,b,Chemical_List,Element_List=compu_reduction(Element_List0[n],A,b,Chemical_List,Element_List)
            n=n+1

        A=np.transpose(A)
        b=np.transpose(b)
        cb=generate_combinations(np.linalg.matrix_rank(A), A.shape[1])
        para0=[]
        for i in cb:
            new_A = remove_zero_columns(A, i)
            if np.linalg.matrix_rank(new_A)==np.linalg.matrix_rank(A):
                slt=solver(new_A[:-1],b[:-1])
                if np.min(slt)>=0:
                    para=replace_ones_with_values(slt, i)
                    para0.append(para)
        para0=np.round(np.array(para0), 5)
        para0=np.unique(para0, axis=0)
        recipe_N=0
        for i in para0:
            n=0
            recipe_N=recipe_N+1
            print('Recipe #',recipe_N)
            for j in i:
                if j!=0:
                    print(Chemical_List[n],j,',',np.round(j*Chemical_weight[Chemical_List[n]]*mmol, 5),'mg')
                n=n+1
            print()

Output:

Recipe # 1

MABr 1.0 , 335.91 mg

PbI2 0.75 , 1037.25 mg

PbBr2 0.25 , 275.25 mg

Recipe # 2

MAI 1.0 , 476.91 mg

PbI2 0.25 , 345.75 mg

PbBr2 0.75 , 825.75 mg