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https://gitlab.com/scemama/qmcchem.git
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More precise Ylm
This commit is contained in:
parent
e9706cee7a
commit
9b191eaa7b
@ -7,6 +7,7 @@ import sys
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import os
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import os
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import time
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import time
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import subprocess
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import subprocess
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from math import sqrt
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QMCCHEM_PATH=os.environ["QMCCHEM_PATH"]
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QMCCHEM_PATH=os.environ["QMCCHEM_PATH"]
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@ -15,7 +16,7 @@ sys.path.insert(0,QMCCHEM_PATH+"/EZFIO/Python/")
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from ezfio import ezfio
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from ezfio import ezfio
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# PARAMETERS
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# PARAMETERS
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thresh = 1.e-3
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thresh = 1.e-2
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block_time = 20
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block_time = 20
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def main():
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def main():
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@ -59,6 +60,17 @@ def main():
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else:
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else:
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return None, None
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return None, None
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def get_variance():
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buffer = subprocess.check_output(['qmcchem', 'result', '-e',
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'e_loc_qmcvar', filename],
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encoding='UTF-8')
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if buffer.strip() != "":
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buffer = buffer.splitlines()[-1]
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_, variance, error = [float(x) for x in buffer.split()]
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return variance, error
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else:
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return None, None
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def set_params_pen(x):
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def set_params_pen(x):
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x = np.abs(x)
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x = np.abs(x)
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@ -70,7 +82,7 @@ def main():
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def run_qmc():
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def run_qmc():
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subprocess.check_output(['qmcchem', 'run', filename])
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return subprocess.check_output(['qmcchem', 'run', filename])
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def stop_qmc():
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def stop_qmc():
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@ -108,30 +120,40 @@ def main():
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atexit.register(stop_qmc)
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atexit.register(stop_qmc)
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err = thresh+1.
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err = thresh+1.
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time.sleep(block_time/2)
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time.sleep(3.*block_time/4.)
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local_thresh = thresh
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local_thresh = thresh
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while err > local_thresh:
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while err > local_thresh:
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time.sleep(block_time)
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time.sleep(block_time)
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energy, err = get_energy()
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e, e_err = get_energy()
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if energy is not None:
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variance, v_err = get_variance()
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print(" %f %f"%(energy, err))
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if e is None or variance is None:
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if (energy-2.*err) > memo_energy['fmin']+thresh:
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continue
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local_thresh = 10.*thresh
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energy = e + variance
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else:
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err = sqrt(e_err*e_err+v_err*v_err)
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err = local_thresh+1.
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print(" %f %f %f %f %f %f"%(e, e_err, variance, v_err, energy, err))
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if (energy-2.*err) > memo_energy['fmin']+thresh:
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local_thresh = 10.*thresh
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elif (energy+2.*err) < memo_energy['fmin']-thresh:
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local_thresh = 10.*thresh
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# Check if PID is still running
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# Check if PID is still running
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try: os.kill(pid,0)
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try:
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except OSError: err = 0.
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os.kill(pid,0)
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except OSError:
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print("---")
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break
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stop_qmc()
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stop_qmc()
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os.wait()
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os.wait()
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memo_energy[h] = energy
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memo_energy[h] = energy + err
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memo_energy['fmin'] = min(energy, memo_energy['fmin'])
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memo_energy['fmin'] = min(energy, memo_energy['fmin'])
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return energy
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return energy
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def run():
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def run():
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x = get_params_pen()
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x = get_params_pen()
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if sum(x) == 0.:
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jast_a_up_dn = ezfio.jastrow_jast_a_up_dn
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x += jast_a_up_dn
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opt = sp.optimize.minimize(f,x,method="Powell",
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opt = sp.optimize.minimize(f,x,method="Powell",
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options= {'disp':True, 'ftol':thresh,'xtol':0.02})
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options= {'disp':True, 'ftol':thresh,'xtol':0.02})
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print("x = "+str(opt))
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print("x = "+str(opt))
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@ -50,16 +50,16 @@ BEGIN_PROVIDER [ integer*8, seed, (5) ]
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END_DOC
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END_DOC
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integer :: iargc
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integer :: iargc
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integer*8 :: i,j
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integer*8 :: i,j
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integer*4 :: clock(12)
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integer*4 :: clock(33)
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double precision :: r
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double precision :: r
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integer*8 :: pid8
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integer*8 :: pid8
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read(current_PID,*) pid8
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read(current_PID,*) pid8
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pid8 = iand( shiftl(pid8, 32), pid8)
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pid8 = iand( shiftl(pid8, 32), pid8)
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do i=1,12
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do i=1,size(clock)
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clock(i) = i
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clock(i) = i
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enddo
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enddo
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call system_clock(count=clock(1))
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call system_clock(count=clock(1))
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call random_seed(put=clock)
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call random_seed(put=clock)
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do i=1,5
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do i=1,5
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call random_number(r)
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call random_number(r)
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seed(i) = (r-0.5d0)*huge(1_8)
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seed(i) = (r-0.5d0)*huge(1_8)
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106
src/pseudo.irp.f
106
src/pseudo.irp.f
@ -183,8 +183,10 @@ BEGIN_PROVIDER [ double precision, v_pseudo_local, (elec_num) ]
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cycle
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cycle
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endif
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endif
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select case (pseudo_n_k(i,k))
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select case (pseudo_n_k(i,k))
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case (-3)
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rn = nucl_elec_dist_inv(i,l)*nucl_elec_dist_inv(i,l)*nucl_elec_dist_inv(i,l)
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case (-2)
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case (-2)
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rn = nucl_elec_dist_inv(i,l)*nucl_elec_dist_inv(i,l)
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rn = nucl_elec_dist_inv(i,l)*nucl_elec_dist_inv(i,l)
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case (-1)
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case (-1)
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rn = nucl_elec_dist_inv(i,l)
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rn = nucl_elec_dist_inv(i,l)
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case (0)
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case (0)
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@ -193,6 +195,8 @@ BEGIN_PROVIDER [ double precision, v_pseudo_local, (elec_num) ]
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rn = r
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rn = r
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case (2)
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case (2)
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rn = r*r
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rn = r*r
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case (3)
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rn = r*r*r
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case default
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case default
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rn = r**pseudo_n_k(i,k)
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rn = r**pseudo_n_k(i,k)
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end select
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end select
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@ -229,18 +233,22 @@ BEGIN_PROVIDER [ double precision, v_pseudo_non_local, (pseudo_non_loc_dim_8,ele
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select case (pseudo_n_kl(i,k,l))
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select case (pseudo_n_kl(i,k,l))
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case (0)
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case (0)
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rn = 1.d0
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rn = 1.d0
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case (-1)
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rn = nucl_elec_dist_inv(i,j)
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case (1)
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case (1)
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rn = r
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rn = r
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case (-1)
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rn = nucl_elec_dist_inv(i,j)
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case (2)
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case (2)
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rn = r*r
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rn = r2
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case (-2)
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case (-2)
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rn = nucl_elec_dist_inv(i,j)*nucl_elec_dist_inv(i,j)
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rn = nucl_elec_dist_inv(i,j)*nucl_elec_dist_inv(i,j)
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case (3)
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rn = r2*r
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case (-3)
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rn = nucl_elec_dist_inv(i,j)*nucl_elec_dist_inv(i,j)*nucl_elec_dist_inv(i,j)
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case default
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case default
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rn = r**pseudo_n_kl(i,k,l)
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rn = r**pseudo_n_kl(i,k,l)
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end select
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end select
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tmp(l) += pseudo_v_kl(i,k,l) * exp(-alpha) * rn
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tmp(l) += pseudo_v_kl(i,k,l) * dexp(-alpha) * rn
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enddo
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enddo
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enddo
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enddo
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do l=0,pseudo_lmax
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do l=0,pseudo_lmax
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@ -273,7 +281,7 @@ BEGIN_PROVIDER [ double precision, pseudo_mo_term, (mo_num,elec_num) ]
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dr_inv = dble(pseudo_grid_size)/pseudo_grid_rmax
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dr_inv = dble(pseudo_grid_size)/pseudo_grid_rmax
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dr = pseudo_grid_rmax/dble(pseudo_grid_size)
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dr = pseudo_grid_rmax/dble(pseudo_grid_size)
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endif
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endif
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PROVIDE pseudo_ylm present_mos mo_pseudo_grid_scaled pseudo_non_loc_dim_count
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PROVIDE pseudo_ylm present_mos mo_pseudo_grid_scaled pseudo_non_loc_dim_count
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do j=1,elec_num
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do j=1,elec_num
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tmp = 0.d0
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tmp = 0.d0
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@ -299,7 +307,7 @@ BEGIN_PROVIDER [ double precision, pseudo_mo_term, (mo_num,elec_num) ]
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do l=kk+1,kk+pseudo_non_loc_dim_count(k)
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do l=kk+1,kk+pseudo_non_loc_dim_count(k)
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tmp(l,i) = ( ( mo_pseudo_grid_scaled (l,i,n-1) * w1 - &
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tmp(l,i) = ( ( mo_pseudo_grid_scaled (l,i,n-1) * w1 - &
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mo_pseudo_grid_scaled (l,i,n ) * w0 ) * w2 + &
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mo_pseudo_grid_scaled (l,i,n ) * w0 ) * w2 + &
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mo_pseudo_grid_scaled (l,i,n+1) * w1 * w0 ) &
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mo_pseudo_grid_scaled (l,i,n+1) * w1 * w0 ) &
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* pseudo_ylm(l,j)
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* pseudo_ylm(l,j)
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enddo
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enddo
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enddo
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enddo
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@ -317,16 +325,20 @@ BEGIN_PROVIDER [ double precision, pseudo_mo_term, (mo_num,elec_num) ]
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END_PROVIDER
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END_PROVIDER
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real function ylm(l,m,x,y,z,r_inv)
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double precision function ylm(l,m,x_,y_,z_,r_inv)
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implicit none
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implicit none
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include 'constants.F'
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include 'constants.F'
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BEGIN_DOC
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BEGIN_DOC
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! Y(l,m) evaluated at x,y,z
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! Y(l,m) evaluated at x,y,z
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END_DOC
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END_DOC
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integer, intent(in) :: l,m
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integer, intent(in) :: l,m
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real, intent(in) :: x,y,z,r_inv
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real, intent(in) :: x_,y_,z_,r_inv
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double precision :: x, y, z
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x = x_
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y = y_
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z = z_
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ylm = 0.5 * one_over_sqpi
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ylm = 0.5d0 * one_over_sqpi
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select case(l)
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select case(l)
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case(0)
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case(0)
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@ -336,45 +348,55 @@ real function ylm(l,m,x,y,z,r_inv)
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ylm = ylm * sq3 * r_inv
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ylm = ylm * sq3 * r_inv
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select case (m)
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select case (m)
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case (-1)
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case (-1)
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ylm = ylm * y
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ylm = ylm * y
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case (0)
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case (0)
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ylm = ylm * z
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ylm = ylm * z
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case (1)
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case (1)
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ylm = ylm * x
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ylm = ylm * x
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end select
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end select
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case(2)
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case(2)
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ylm = ylm * r_inv * r_inv * sqrt(5.)
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ylm = ylm * r_inv * r_inv * dsqrt(5.d0)
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select case (m)
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select case (m)
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case(-2)
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case(-2)
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ylm = ylm * sqrt(3.) * x * y
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ylm = ylm * sq3 * x * y
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case(-1)
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case(-1)
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ylm = ylm * sqrt(3.) * y * z
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ylm = ylm * sq3 * y * z
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case(0)
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case(0)
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ylm = ylm * 0.5 * (2.*z*z - x*x - y*y)
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! ylm = ylm * 0.5d0 * (2.d0*z*z - x*x - y*y)
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case(1)
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! ylm = ylm * 0.5d0 * (z*z - x*x + z*z - y*y)
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ylm = ylm * sqrt(3.) * z * x
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ylm = ylm * 0.5d0 * ( (z+x)*(z-x) + (z+y)*(z-y) )
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case(2)
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case(1)
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ylm = ylm * 0.5 * sqrt(3.) * (x*x - y*y)
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ylm = ylm * sq3 * z * x
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case(2)
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! ylm = ylm * 0.5d0 * sq3 * (x*x - y*y)
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ylm = ylm * 0.5d0 * sq3 * (x+y)*(x-y)
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end select
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end select
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case(3)
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case(3)
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ylm = ylm * r_inv * r_inv * r_inv * sqrt(7.)
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ylm = ylm * r_inv * r_inv * r_inv * dsqrt(7.d0)
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select case (m)
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select case (m)
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case(-3)
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case(-3)
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ylm = ylm * 0.25 * sqrt(10.) * (3.*x*x - y*y)
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! ylm = ylm * 0.25d0 * dsqrt(10.d0) * (3.d0*x*x - y*y)
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case(-2)
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ylm = ylm * 0.25d0 * dsqrt(10.d0) * (2.d0*x*x + (x+y)*(x-y))
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ylm = ylm * sqrt(15.) * x*y*z
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case(-2)
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case(-1)
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ylm = ylm * dsqrt(15.d0) * x*y*z
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ylm = ylm * 0.25*sqrt(6.) * y * (4.*z*z - x*x -y*y)
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case(-1)
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case(0)
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! ylm = ylm * 0.25d0*dsqrt(6.d0) * y * (4.d0*z*z - x*x -y*y)
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ylm = ylm * 0.5 * z * (2.*z*z - 3.*(x*x + y*y))
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ylm = ylm * 0.25d0*dsqrt(6.d0) * y * (2.d0*z*z + (z+x)*(z-x) + (z+y)*(z-y))
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case(1)
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case(0)
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ylm = ylm * 0.25*sqrt(6.) * x * (4.*z*z - x*x -y*y)
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! ylm = ylm * 0.5d0 * z * (2.d0*z*z - 3.d0*(x*x + y*y))
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case(2)
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! ylm = ylm * 0.5d0 * z * ( (z+x)*(z-x) + (z+y)*(z-y) - 2.d0*(x*x + y*y))
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ylm = ylm * 0.5*sqrt(15.) * z * (x*x -y*y)
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ylm = ylm * 0.5d0 * z * ( (z+x)*(z-x) + (z+y)*(z-y) - 2.d0*(x+y)*(x-y) - 4.d0*y*y)
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case(3)
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case(1)
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ylm = ylm * 0.25*sqrt(10.) * x * (x*x - 3. * y*y)
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! ylm = ylm * 0.25d0*dsqrt(6.d0) * x * (4.d0*z*z - x*x -y*y)
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ylm = ylm * 0.25d0*dsqrt(6.d0) * x * (2.d0*z*z + (z-x)*(z+x) + (z-y)*(z+y))
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case(2)
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! ylm = ylm * 0.5d0*dsqrt(15.d0) * z * (x*x -y*y)
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ylm = ylm * 0.5d0*dsqrt(15.d0) * z * (x+y)*(x-y)
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case(3)
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! ylm = ylm * 0.25d0*dsqrt(10.d0) * x * (x*x - 3.d0 * y*y)
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ylm = ylm * 0.25d0*dsqrt(10.d0) * x * ( (x+y)*(x-y) - 2.d0*y*y)
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end select
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end select
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@ -385,7 +407,7 @@ real function ylm(l,m,x,y,z,r_inv)
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end select
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end select
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end
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end
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BEGIN_PROVIDER [ double precision, pseudo_ylm, (pseudo_non_loc_dim_8,elec_num) ]
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BEGIN_PROVIDER [ double precision, pseudo_ylm, (pseudo_non_loc_dim_8,elec_num) ]
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@ -395,14 +417,14 @@ BEGIN_PROVIDER [ double precision, pseudo_ylm, (pseudo_non_loc_dim_8,elec_num) ]
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END_DOC
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END_DOC
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integer :: i,j,l,m,kk
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integer :: i,j,l,m,kk
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real, external :: ylm
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double precision, external :: ylm
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integer, save :: ifirst = 0
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integer, save :: ifirst = 0
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if (ifirst == 0) then
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if (ifirst == 0) then
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pseudo_ylm = 0.d0
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pseudo_ylm = 0.d0
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ifirst = 1
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ifirst = 1
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endif
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endif
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do j=1,elec_num
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do j=1,elec_num
|
||||||
kk = 0
|
kk = 0
|
||||||
do i=1,nucl_num
|
do i=1,nucl_num
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user