def BUILD_ESP_MAT_EXACT_ROT(params, Gs, Gr, mol_xyz, irun):
r_array = Gr.flatten()
VG = []
counter = 0
if params[
'molec_name'] == "chiralium": # test case for chiralium. We have analytic potential on the radial grid and we want to use Lebedev quadratures for matrix elements
# 1. Read potential
start_time = time.time()
vLM, rgrid_anton = read_potential(params)
end_time = time.time()
lmax_multi = params['multi_lmax']
for k in range(len(r_array) - 1):
sph = np.zeros(Gs[k].shape[0], dtype=complex)
print("No. spherical quadrature points = " + str(Gs[k].shape[0]) +
" at grid point " + str('{:10.3f}'.format(r_array[k])))
for s in range(Gs[k].shape[0]):
#entire potential block
for L in range(0, lmax_multi + 1):
for M in range(-L, L + 1):
#Gs[k][s,0] = theta
sph[s] += vLM[k, L, L + M] * sph_harm(
M, L, Gs[k][s, 1] + np.pi, Gs[k][s, 0])
counter += 1
VG.append(sph)
return VG
if os.path.isfile(params['job_directory'] + "esp/" + str(irun) + "/" +
params['file_esp']):
print(params['file_esp'] + " file exist")
#os.remove(params['working_dir'] + "esp/" + params['file_esp'])
if os.path.getsize(params['job_directory'] + "esp/" + str(irun) + "/" +
params['file_esp']) == 0:
print("But the file is empty.")
os.remove(params['job_directory'] + "esp/" + str(irun) + "/" +
params['file_esp'])
os.remove(params['job_directory'] + "esp" + str(irun) + "/" +
"grid.dat")
grid_xyz = GRID.GEN_XYZ_GRID(
Gs, Gr, params['job_directory'] + "esp/" + str(irun) + "/")
grid_xyz = np.asarray(grid_xyz)
V = GRID.CALC_ESP_PSI4(
params['job_directory'] + "esp/" + str(irun) + "/", params)
V = -1.0 * np.asarray(V)
esp_grid = np.hstack((grid_xyz, V[:, None]))
fl = open(
params['job_directory'] + "esp/" + str(irun) + "/" +
params['file_esp'], "w")
np.savetxt(fl, esp_grid, fmt='%10.6f')
else:
print("The file is not empty.")
flpot1 = open(
params['job_directory'] + "esp/" + str(irun) + "/" +
params['file_esp'], "r")
V = []
for line in flpot1:
words = line.split()
potval = float(words[3])
V.append(potval)
V = np.asarray(V)
else:
print(params['file_esp'] + " file does not exist")
#os.remove(params['working_dir'] + "esp/grid.dat")
grid_xyz = GRID.GEN_XYZ_GRID(
Gs, Gr, params['job_directory'] + "esp/" + str(irun) + "/")
grid_xyz = np.asarray(grid_xyz)
V = GRID.CALC_ESP_PSI4_ROT(
params['job_directory'] + "esp/" + str(irun) + "/", params,
mol_xyz)
V = -1.0 * np.asarray(V)
esp_grid = np.hstack((grid_xyz, V[:, None]))
fl = open(
params['job_directory'] + "esp/" + str(irun) + "/" +
params['file_esp'] + "_" + str(irun), "w")
np.savetxt(fl, esp_grid, fmt='%10.6f')
r_array = Gr.flatten()
VG = []
counter = 0
if params['molec_name'] == "h": # test case of shifted hydrogen
r0 = 1.0
for k in range(len(r_array) - 1):
sph = np.zeros(Gs[k].shape[0], dtype=float)
print("No. spherical quadrature points = " + str(Gs[k].shape[0]) +
" at grid point " + str('{:10.3f}'.format(r_array[k])))
for s in range(Gs[k].shape[0]):
sph[s] = -1.0 / np.sqrt(r_array[k]**2 + r0**2 - 2.0 *
r_array[k] * r0 * np.cos(Gs[k][s, 0]))
#sph[s] = -1.0 / (r_array[k])
counter += 1
VG.append(sph)
else:
for k in range(len(r_array) - 1):
sph = np.zeros(Gs[k].shape[0], dtype=float)
print("No. spherical quadrature points = " + str(Gs[k].shape[0]) +
" at grid point " + str('{:10.3f}'.format(r_array[k])))
for s in range(Gs[k].shape[0]):
sph[s] = V[counter]
counter += 1
VG.append(sph)
return VG
def BUILD_ESP_MAT_EXACT(params, Gs, Gr):
if os.path.isfile(params['working_dir'] + "esp/" + params['file_esp']):
print(params['file_esp'] + " file exist")
#os.remove(params['working_dir'] + "esp/" + params['file_esp'])
if os.path.getsize(params['job_directory'] + "esp/" +
params['file_esp']) == 0:
print("But the file is empty.")
os.remove(params['working_dir'] + "esp/" + params['file_esp'])
os.remove(params['working_dir'] + "esp/grid.dat")
grid_xyz = GRID.GEN_XYZ_GRID(Gs, Gr,
params['job_directory'] + "esp/")
grid_xyz = np.asarray(grid_xyz)
V = GRID.CALC_ESP_PSI4(params['job_directory'] + "esp/", params)
V = -1.0 * np.asarray(V)
esp_grid = np.hstack((grid_xyz, V[:, None]))
fl = open(params['job_directory'] + "esp/" + params['file_esp'],
"w")
np.savetxt(fl, esp_grid, fmt='%10.6f')
else:
print("The file is not empty.")
flpot1 = open(params['working_dir'] + "esp/" + params['file_esp'],
"r")
V = []
for line in flpot1:
words = line.split()
potval = float(words[3])
V.append(potval)
V = np.asarray(V)
else:
print(params['file_esp'] + " file does not exist")
#os.remove(params['working_dir'] + "esp/grid.dat")
grid_xyz = GRID.GEN_XYZ_GRID(Gs, Gr, params['working_dir'] + "esp/")
grid_xyz = np.asarray(grid_xyz)
V = GRID.CALC_ESP_PSI4(params['working_dir'] + "esp/", params)
V = -1.0 * np.asarray(V)
esp_grid = np.hstack((grid_xyz, V[:, None]))
fl = open(params['working_dir'] + "esp/" + params['file_esp'], "w")
np.savetxt(fl, esp_grid, fmt='%10.6f')
r_array = Gr.flatten()
VG = []
counter = 0
for k in range(len(r_array) - 1):
sph = np.zeros(Gs[k].shape[0], dtype=float)
print("No. spherical quadrature points = " + str(Gs[k].shape[0]) +
" at grid point " + str(r_array[k]))
for s in range(Gs[k].shape[0]):
sph[s] = V[counter]
counter += 1
VG.append(sph)
return VG