mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-08-31 23:33:42 +02:00
Added 1body jastrow mu erf
This commit is contained in:
parent
557ef562cb
commit
1b12940f93
@ -29,6 +29,8 @@ def main():
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filename = sys.argv[1]
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ezfio.set_file(filename)
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jast_type = ezfio.jastrow_jast_type
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print (jast_type)
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def make_atom_map():
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labels = {}
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@ -47,18 +49,62 @@ def main():
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atom_map = make_atom_map()
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def get_params_b():
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return ezfio.jastrow_jast_b_up_dn
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if jast_type == 'Simple':
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def get_params_pen():
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d = ezfio.jastrow_jast_pen
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print(atom_map)
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for m in atom_map:
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print(m[0])
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print (d[m[0]])
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sys.stdout.flush()
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return np.array([d[m[0]] for m in atom_map])
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def get_params_b():
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return ezfio.jastrow_jast_b_up_dn
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def set_params_b(x):
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x = np.abs(x)
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ezfio.set_jastrow_jast_b_up_up(x)
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ezfio.set_jastrow_jast_b_up_dn(x)
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elif jast_type == 'Mu':
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def get_params_b():
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return ezfio.jastrow_mu_erf
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def set_params_b(x):
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x = np.abs(x)
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ezfio.set_jastrow_mu_erf(x)
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if jast_type == 'Simple':
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def get_params_pen():
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d = ezfio.jastrow_jast_pen
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return np.array([d[m[0]] for m in atom_map])
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def set_params_pen(x):
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x = np.abs(x)
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y=list(ezfio.jastrow_jast_pen)
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for i,m in enumerate(atom_map):
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for j in m:
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y[j] = x[i]
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ezfio.set_jastrow_jast_pen(y)
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elif jast_type == 'Mu':
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def get_params_pen():
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d = ezfio.jastrow_jast_1bgauss_pen
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return np.array([d[m[0]] for m in atom_map])
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def set_params_pen(x):
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x = np.abs(x)
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y=list(ezfio.jastrow_jast_1bgauss_pen)
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for i,m in enumerate(atom_map):
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for j in m:
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y[j] = x[i]
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ezfio.set_jastrow_jast_1bgauss_pen(y)
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def get_norm():
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return 1.,0.
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# buffer = subprocess.check_output(['qmcchem', 'result', '-e', 'psi_norm', 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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# _, energy, error = [float(x) for x in buffer.split()]
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# else:
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# return None, None
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def get_energy():
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buffer = subprocess.check_output(['qmcchem', 'result', '-e', 'e_loc', filename],
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@ -82,19 +128,6 @@ def main():
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return None, None
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def set_params_b(x):
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x = np.abs(x)
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ezfio.set_jastrow_jast_b_up_up(x)
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ezfio.set_jastrow_jast_b_up_dn(x)
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def set_params_pen(x):
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x = np.abs(x)
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y=list(ezfio.jastrow_jast_pen)
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for i,m in enumerate(atom_map):
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for j in m:
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y[j] = x[i]
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ezfio.set_jastrow_jast_pen(y)
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def run_qmc():
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return subprocess.check_output(['qmcchem', 'run', filename])
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@ -105,7 +138,7 @@ def main():
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def set_vmc_params():
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# subprocess.check_output(['qmcchem', 'edit', '-c', '-j', 'Simple',
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# subprocess.check_output(['qmcchem', 'edit', '-c', '-j', jast_type,
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# '-m', 'VMC',
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# '-l', str(block_time),
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# '--time-step=0.3',
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@ -113,7 +146,7 @@ def main():
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# '--norm=1.e-5',
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# '-w', '10',
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# filename])
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subprocess.check_output(['qmcchem', 'edit', '-c', '-j', 'Simple',
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subprocess.check_output(['qmcchem', 'edit', '-c', '-j', jast_type,
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'-l', str(block_time),
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filename])
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@ -142,9 +175,12 @@ def main():
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while err > local_thresh:
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time.sleep(block_time)
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e, e_err = get_energy()
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variance, v_err = get_variance()
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variance, v_err = get_variance()
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if e is None or variance is None:
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continue
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# norm, _ = get_norm()
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# e, e_err = e, e_err/norm
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# variance, v_err =variance/norm, v_err/norm
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energy = e #+ variance
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err = e_err #sqrt(e_err*e_err+v_err*v_err)
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print(" %f %f %f %f %f %f"%(e, e_err, variance, v_err, energy, err))
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@ -173,7 +209,9 @@ def main():
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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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opt = sp.optimize.minimize(f,x,method="Nelder-Mead",
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options= {'disp':True, 'ftol':thresh,'xtol':0.02})
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print("x = "+str(opt))
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sys.stdout.flush()
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@ -49,8 +49,7 @@ BEGIN_PROVIDER [ double precision, jast_1b_value, (elec_num_8) ]
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elseif( jast_1b_type .eq. 4 ) then ! add 1body-RSDFT Jastrow
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! J(i) = - \sum_A [ -z_A r_iA erfc(mu*r_iA) + z_A exp(-(mu*r_iA)^2)/(mu*sqt_pi) ]
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! mu = jast_mu_erf
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mu = mu_erf
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mu = jast_mu_erf
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mu_pi = 1.d0 / ( dsqpi * mu )
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!DIR$ LOOP COUNT (100)
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do j = 1, nucl_num
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@ -151,8 +150,7 @@ END_PROVIDER
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elseif( jast_1b_type .eq. 4 ) then ! add 1body-RSDFT Jastrow
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! J(i) = - \sum_A [ -z_A r_iA erfc(mu*r_iA) + z_A exp(-(mu*r_iA)^2)/(mu*sqt_pi) ]
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! mu = jast_mu_erf
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mu = mu_erf
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mu = jast_mu_erf
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!DIR$ LOOP COUNT (100)
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do j = 1, nucl_num
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rij = nucl_elec_dist(j,i)
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@ -248,8 +246,7 @@ BEGIN_PROVIDER [ double precision, jast_1b_lapl, (elec_num_8) ]
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elseif( jast_1b_type .eq. 4 ) then ! add 1body-RSDFT Jastrow
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! J(i) = - \sum_A [ -z_A r_iA erfc(mu*r_iA) + z_A exp(-(mu*r_iA)^2)/(mu*sqt_pi) ]
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! mu = jast_mu_erf
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mu = mu_erf
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mu = jast_mu_erf
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mu_pi = mu / dsqpi
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!DIR$ LOOP COUNT (100)
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do j = 1, nucl_num
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@ -278,7 +275,7 @@ BEGIN_PROVIDER [ double precision, jast_1b_lapl, (elec_num_8) ]
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a = jast_1bGauss_pen(j)
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rij = nucl_elec_dist(j,i)
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c = a * rij * rij
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tmp = 2.d0 * a * dexp(-c) * (3.d0-2.d0*a*c)
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tmp = 2.d0 * a * dexp(-c) * (3.d0-2.d0*c)
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jast_1b_lapl(i) -= tmp
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enddo
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@ -13,10 +13,10 @@ implicit none
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double precision :: a, b, rij, tmp
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include '../constants.F'
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double precision :: mu
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mu = mu_erf
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mu = jast_mu_erf
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do i=1,elec_num
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jast_elec_Mu_value(i) = 0.d0
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jast_elec_Mu_value(i) = jast_1b_value(i)
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enddo
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do j=1,elec_num
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@ -25,10 +25,9 @@ implicit none
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if(j==i)cycle
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rij = elec_dist(i,j)
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tmp = 0.5d0 * rij * (1.d0 - derf(mu*rij)) - 0.5d0/(dsqpi*mu) * dexp(-mu*mu*rij*rij)
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jast_elec_Mu_value(i) += tmp
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jast_elec_Mu_value(j) += 0.5d0*tmp ! symmetrization
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enddo
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enddo
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jast_elec_Mu_value = jast_elec_Mu_value * 0.5d0 ! symmetrization
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END_PROVIDER
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BEGIN_PROVIDER [ double precision , jast_elec_Mu_grad_x, (elec_num_8) ]
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@ -44,13 +43,12 @@ END_PROVIDER
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double precision :: a, b, rij, tmp, x, y, z
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include '../constants.F'
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double precision :: mu
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mu = mu_erf
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mu = jast_mu_erf
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do i=1,elec_num
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jast_elec_Mu_grad_x(i) = 0.d0
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jast_elec_Mu_grad_y(i) = 0.d0
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jast_elec_Mu_grad_z(i) = 0.d0
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!DIR$ LOOP COUNT (100)
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jast_elec_Mu_grad_x(i) = jast_1b_grad_x(i)
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jast_elec_Mu_grad_y(i) = jast_1b_grad_y(i)
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jast_elec_Mu_grad_z(i) = jast_1b_grad_z(i)
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enddo
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! (grad of J(r12) with respect to xi, yi, zi)
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@ -76,10 +74,10 @@ BEGIN_PROVIDER [ double precision , jast_elec_Mu_lapl, (elec_num_8) ]
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double precision :: a, b, rij, tmp, x, y, z
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include '../constants.F'
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double precision :: mu, x_ij, y_ij, z_ij, rij_inv
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mu = mu_erf
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mu = jast_mu_erf
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do i=1,elec_num
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jast_elec_Mu_lapl(i) = 0.d0
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jast_elec_Mu_lapl(i) = jast_1b_lapl(i)
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enddo
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do i=1, elec_num
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@ -96,10 +94,6 @@ BEGIN_PROVIDER [ double precision , jast_elec_Mu_lapl, (elec_num_8) ]
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, mu_erf ]
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implicit none
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mu_erf = 0.5d0
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END_PROVIDER
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BEGIN_PROVIDER [double precision, grad_j_mu_x,(elec_num, elec_num)]
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&BEGIN_PROVIDER [double precision, grad_j_mu_y,(elec_num, elec_num)]
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@ -110,7 +104,7 @@ END_PROVIDER
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END_DOC
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integer :: i,j
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double precision :: rij, mu,scal
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mu = mu_erf
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mu = jast_mu_erf
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grad_j_mu_x = 0.d0
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grad_j_mu_y = 0.d0
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grad_j_mu_z = 0.d0
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@ -126,3 +120,4 @@ END_PROVIDER
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enddo
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END_PROVIDER
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@ -156,16 +156,24 @@ END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ real, jast_mu_erf ]
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implicit none
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include '../types.F'
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jast_mu_erf = 0.5
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call get_jastrow_mu_erf(jast_mu_erf)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, jast_1b_type ]
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implicit none
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include '../types.F'
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jast_1b_type = 0 ! no 1body Jastrow
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! jast_1b_type = 0 ! no 1body Jastrow
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!jast_1b_type = 2 ! add 1body-Tanh Jastrow
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!jast_1b_type = 3 ! add 1body-Simple Jastrow
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!jast_1b_type = 4 ! add 1body-RSDFT Jastrow
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!jast_1b_type = 5 ! add 1body-erf Jastrow
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!jast_1b_type = 6 ! add 1body-Gauss Jastrow
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call get_jastrow_jast_1b_type(jast_1b_type)
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jast_1b_type = 6 ! add 1body-Gauss Jastrow
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! call get_jastrow_jast_1b_type(jast_1b_type)
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END_PROVIDER
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! useful if jast_1b_type = 2
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@ -5,3 +5,8 @@ export
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irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
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$(IRPF90)
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IRPF90_temp/irp_touches.irp.o: IRPF90_temp/irp_touches.irp.F90
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$(FC) -O2 -c -g IRPF90_temp/irp_touches.irp.F90 -o IRPF90_temp/irp_touches.irp.o
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@ -331,3 +331,71 @@ return
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ci_dress_max = max(ci_dress_max,maxval(ci_dress))
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SOFT_TOUCH ci_dress_min ci_dress_max
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ci_dress_mu_opt ]
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BEGIN_DOC
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! Use for optimizing mu
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END_DOC
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implicit none
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integer :: i, j, k, l
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double precision :: T, dij, f, E_noJ, dE
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! E_noJ = -0.5d0*psidet_lapl*psidet_inv + E_pot + E_nucl
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! ci_dress_mu_opt = (E_loc - energy_mu) * psi_value_inv * jast_value_inv * &
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! det_alpha_value(1) * det_beta_value(1)
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! energy_mu = H_mu \Phi / \Phi
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dE = (E_loc - energy_mu) * psi_value_inv * jast_value_inv
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! dE = (E_loc - E_noJ) * psi_value_inv * jast_value_inv
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k = 1
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i = det_coef_matrix_rows( k)
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j = det_coef_matrix_columns(k)
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f = det_alpha_value(i) * det_beta_value(j)
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ci_dress_mu_opt = dE * f
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ci_dress_mu_opt_min = min(ci_dress_mu_opt_min, ci_dress_mu_opt)
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ci_dress_mu_opt_max = max(ci_dress_mu_opt_max, ci_dress_mu_opt)
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SOFT_TOUCH ci_dress_mu_opt_min ci_dress_mu_opt_max
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ci_dress_Htilde, (size_ci_dress) ]
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implicit none
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BEGIN_DOC
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! < det(i) e^{-J} |H| Psi >
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!
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! Dimensions : det_num
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END_DOC
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integer :: i, j, k, l
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double precision :: T, h_psidet, dij, f, E_noJ, dE
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h_psidet = -0.5d0*psidet_lapl*psidet_inv + E_pot + E_nucl
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E_noJ = h_psidet
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dE = E_loc - E_noJ
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do k=1,det_num
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i = det_coef_matrix_rows(k)
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j = det_coef_matrix_columns(k)
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f = det_alpha_value(i)*det_beta_value(j) * psi_value_inv * jast_value_inv
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ci_dress(k) = dE * f
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ci_dress_H, (size_ci_dress) ]
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implicit none
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BEGIN_DOC
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! < det(i) e^{-J} |H| Psi >
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!
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! Dimensions : det_num
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END_DOC
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integer :: i, j, k, l
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double precision :: T, h_psidet, dij, f, E_noJ, dE
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E_noJ= -0.5d0*psidet_lapl*psidet_inv + E_pot + E_nucl
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do k=1,det_num
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i = det_coef_matrix_rows(k)
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j = det_coef_matrix_columns(k)
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f = det_alpha_value(i)*det_beta_value(j) * psi_value_inv * jast_value_inv
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ci_dress(k) = E_noJ * f
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enddo
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END_PROVIDER
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@ -57,8 +57,7 @@ END_PROVIDER
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integer :: i,j
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double precision :: rij, mu
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mu = mu_erf
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! mu = jast_mu_erf
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mu = jast_mu_erf
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Eff_pot_mu_elec = 0.d0
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@ -85,18 +84,21 @@ END_PROVIDER
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enddo
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! 1-body Jastrow
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! if( jast_1b_type .gt. 0 ) then
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! do i = 1, elec_num
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! Eff_pot_mu_elec(i) -= 0.5d0 * jast_1b_lapl(i)
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! Eff_pot_mu_elec(i) -= 0.5d0 * jast_1b_grad_sq(i)
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! do j = 1, elec_num
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! if(i==j) cycle
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! Eff_pot_mu_elec(i) -= ( jast_elec_Mu_grad_x(i) * ( jast_1b_grad_x(i) - jast_1b_grad_x(j) ) &
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! + jast_elec_Mu_grad_y(i) * ( jast_1b_grad_y(i) - jast_1b_grad_y(j) ) &
|
||||
! + jast_elec_Mu_grad_z(i) * ( jast_1b_grad_z(i) - jast_1b_grad_z(j) ) )
|
||||
! enddo
|
||||
! enddo
|
||||
! endif
|
||||
if( jast_1b_type .gt. 0 ) then
|
||||
do i = 1, elec_num
|
||||
Eff_pot_mu_elec(i) -= 0.5d0 * jast_1b_lapl(i)
|
||||
Eff_pot_mu_elec(i) -= 0.5d0 * jast_1b_grad_sq(i)
|
||||
do j = 1, elec_num
|
||||
if(i==j) cycle
|
||||
! + sign for i <--> j
|
||||
! 0.5d0 for double counting
|
||||
Eff_pot_mu_elec(i) += 0.5d0 * &
|
||||
( grad_j_mu_x(j,i) * ( jast_1b_grad_x(i) - jast_1b_grad_x(j) ) &
|
||||
+ grad_j_mu_y(j,i) * ( jast_1b_grad_y(i) - jast_1b_grad_y(j) ) &
|
||||
+ grad_j_mu_z(j,i) * ( jast_1b_grad_z(i) - jast_1b_grad_z(j) ) )
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -143,8 +145,7 @@ BEGIN_PROVIDER [double precision, Eff_pot_deriv_mu_elec, (elec_num) ]
|
||||
integer :: i, j
|
||||
double precision :: rij, mu
|
||||
|
||||
! mu = jast_mu_erf
|
||||
mu = mu_erf
|
||||
mu = jast_mu_erf
|
||||
Eff_pot_deriv_mu_elec = 0.d0
|
||||
|
||||
! 2body-Jastrow: (eq A4)
|
||||
@ -237,3 +238,4 @@ BEGIN_PROVIDER [ double precision, ci_dress_mu, (size_ci_dress_mu) ]
|
||||
SOFT_TOUCH ci_dress_mu_min ci_dress_mu_max
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
@ -18,7 +18,7 @@ data = [ \
|
||||
("ao_basis_ao_power" , "integer" , "(ao_num,3)" ),
|
||||
("ao_basis_ao_expo" , "real" , "(ao_num,ao_prim_num_max)" ),
|
||||
("ao_basis_ao_coef" , "real" , "(ao_num,ao_prim_num_max)" ),
|
||||
("jastrow_mu_erf" , "real" , "" ),
|
||||
("jastrow_mu_erf" , "real" , "" ),
|
||||
("jastrow_jast_a_up_up" , "real" , "" ),
|
||||
("jastrow_jast_a_up_dn" , "real" , "" ),
|
||||
("jastrow_jast_b_up_up" , "real" , "" ),
|
||||
|
Loading…
Reference in New Issue
Block a user