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https://gitlab.com/scemama/qmcchem.git
synced 2024-12-11 23:13:31 +01:00
Merge Abdallah
This commit is contained in:
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bb64e47ac9
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40ce1bceb2
@ -23,7 +23,7 @@ electrons
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elec_walk_num integer
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elec_coord_pool real (electrons_elec_num+1,3,electrons_elec_coord_pool_size)
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elec_coord_pool_size integer
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elec_fitcusp_radius real
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elec_fitcusp_radius real
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nuclei
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nucl_num integer
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@ -64,7 +64,7 @@ simulation
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equilibration logical
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http_server character*(128)
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do_jast logical
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nucl_fitcusp_factor real
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nucl_fitcusp_factor real
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method character*(32)
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block_time integer
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sampling character*(32)
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@ -83,7 +83,7 @@ jastrow
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jast_a_up_dn real
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jast_b_up_up real
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jast_b_up_dn real
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mu_erf real
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mu_erf real
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jast_pen real (nuclei_nucl_num)
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jast_eeN_e_a real (nuclei_nucl_num)
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jast_eeN_e_b real (nuclei_nucl_num)
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@ -92,9 +92,13 @@ jastrow
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jast_core_a2 real (nuclei_nucl_num)
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jast_core_b1 real (nuclei_nucl_num)
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jast_core_b2 real (nuclei_nucl_num)
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jast_1b_type integer
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jast_1btanh_pen real (nuclei_nucl_num)
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jast_1berf_pen real (nuclei_nucl_num)
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jast_1bgauss_pen real (nuclei_nucl_num)
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blocks
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empty integer
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empty integer
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pseudo
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ao_pseudo_grid double precision (ao_basis_ao_num,pseudo_pseudo_lmax+pseudo_pseudo_lmax+1,pseudo_pseudo_lmax-0+1,nuclei_nucl_num,pseudo_pseudo_grid_size)
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@ -8,10 +8,11 @@ CPU_TYPE="-mavx"
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FC="gfortran -ffree-line-length-none"
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FCFLAGS="-O2 -g ${CPU_TYPE}"
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LIB="-lblas -llapack -lpthread"
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ARCHIVE="ar crf"
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## IRPF90
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IRPF90="${QMCCHEM_PATH}/bin/irpf90"
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IRPF90_FLAGS="--align=16"
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export FC FCFLAGS LIB IRPF90 IRPF90_FLAGS
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export FC FCFLAGS LIB IRPF90 IRPF90_FLAGS AR
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@ -12,10 +12,11 @@ ALIGN="32"
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FC="ifort"
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FCFLAGS="-O2 -g -ip -ftz -finline ${CPU_TYPE} -qopenmp-simd" #-traceback
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LIB="-mkl=sequential"
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ARCHIVE="ar crf"
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## IRPF90
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IRPF90="${QMCCHEM_PATH}/bin/irpf90"
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IRPF90_FLAGS="--align=${ALIGN}"
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export FC FCFLAGS LIB IRPF90 IRPF90_FLAGS
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export FC FCFLAGS LIB IRPF90 IRPF90_FLAGS ARCHIVE
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@ -156,3 +156,38 @@ END_PROVIDER
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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 = 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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END_PROVIDER
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! useful if jast_1b_type = 2
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BEGIN_PROVIDER [ real, jast_1btanh_pen, (nucl_num) ]
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implicit none
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include '../types.F'
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jast_1btanh_pen(:) = 1.0
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call get_jastrow_jast_1btanh_pen(jast_1btanh_pen)
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END_PROVIDER
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! useful if jast_1b_type = 5
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BEGIN_PROVIDER [ real, jast_1berf_pen, (nucl_num) ]
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implicit none
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include '../types.F'
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jast_1berf_pen(:) = 1.0
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call get_jastrow_jast_1berf_pen(jast_1berf_pen)
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END_PROVIDER
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! useful if jast_1b_type = 6
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BEGIN_PROVIDER [ real, jast_1bGauss_pen, (nucl_num) ]
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implicit none
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include '../types.F'
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jast_1bGauss_pen(:) = 1.0
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call get_jastrow_jast_1bgauss_pen(jast_1bGauss_pen)
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END_PROVIDER
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@ -1,18 +1,34 @@
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BEGIN_PROVIDER [ double precision, Energy_mu ]
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BEGIN_PROVIDER [ double precision, emudiff ]
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implicit none
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BEGIN_DOC
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! E mu
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! Eq.(26-30)
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END_DOC
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integer :: i
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energy_mu = E_nucl
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!emudiff = e_loc - energy_mu * jast_value_inv * jast_value_inv
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emudiff = ( e_loc - energy_mu ) * jast_value_inv * jast_value_inv
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emudiff_min = min(emudiff_min,emudiff)
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emudiff_max = max(emudiff_max,emudiff)
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SOFT_TOUCH emudiff_min emudiff_max
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, Energy_mu ]
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BEGIN_DOC
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! E mu = < H_mu \Phi / \Phi >_{\Phi^2}
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END_DOC
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implicit none
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integer :: i
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Energy_mu = E_nucl
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!DIR$ VECTOR ALIGNED
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!DIR$ LOOP COUNT(200)
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do i=1,elec_num
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energy_mu += E_kin_elec(i)
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do i = 1, elec_num
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Energy_mu += E_kin_elec_psidet(i)
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enddo
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energy_mu += Eff_pot_mu + eff_pot_deriv_mu + E_nucl_elec - three_body_mu
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Energy_mu += Eff_pot_mu + Eff_pot_deriv_mu + E_nucl_elec - three_body_mu
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energy_mu_min = min(energy_mu_min,energy_mu)
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energy_mu_max = max(energy_mu_max,energy_mu)
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@ -21,8 +37,6 @@ END_PROVIDER
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BEGIN_PROVIDER [double precision, E_nucl_elec]
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implicit none
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!TODO
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integer :: i,j
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E_nucl_elec = 0.d0
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do i = 1, elec_num
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@ -36,41 +50,63 @@ END_PROVIDER
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BEGIN_PROVIDER [double precision, Eff_pot_mu_elec, (elec_num)]
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&BEGIN_PROVIDER [double precision, Eff_pot_mu_elec_simple, (elec_num)]
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implicit none
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include '../constants.F'
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BEGIN_DOC
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! Eq.(32)
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END_DOC
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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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Eff_pot_mu_elec = 0.d0
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do i=1,elec_num
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!DIR$ VECTOR ALIGNED
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!DIR$ LOOP COUNT(50)
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do j=1,elec_num
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rij = elec_dist(j,i)
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if(i==j)cycle
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Eff_pot_mu_elec(i) = Eff_pot_mu_elec(i) + 0.5d0 * derf(mu * rij) * elec_dist_inv(j,i)
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Eff_pot_mu_elec(i) = Eff_pot_mu_elec(i) + 0.5d0 * mu/dsqpi * dexp(-mu*mu*rij*rij)
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Eff_pot_mu_elec_simple(i) = Eff_pot_mu_elec(i)
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Eff_pot_mu_elec(i) = Eff_pot_mu_elec(i) + 0.5d0 * (- 0.25d0 * (1.d0 - derf(mu*rij))**2.d0 )
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include '../constants.F'
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implicit none
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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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Eff_pot_mu_elec = 0.d0
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! 2body-Jastrow:
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!
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! \Delta_i u_ij + \Delta_j u_ij = 2 [ (1-erf(mu r_ij))/r_ij - mu exp(-(mu r_ij)^2)/sqrt(pi) ]
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!
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! (grad_i u_ij)^2 + (grad_j u_ij)^2 = (1-erf(mu r_ij))^2 / 2
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do i = 1, elec_num
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!DIR$ VECTOR ALIGNED
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!DIR$ LOOP COUNT(50)
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do j = 1, elec_num
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rij = elec_dist(j,i)
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if(i==j)cycle
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Eff_pot_mu_elec(i) = Eff_pot_mu_elec(i) + 0.5d0 * derf(mu * rij) * elec_dist_inv(j,i)
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Eff_pot_mu_elec(i) = Eff_pot_mu_elec(i) + 0.5d0 * mu/dsqpi * dexp(-mu*mu*rij*rij)
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Eff_pot_mu_elec_simple(i) = Eff_pot_mu_elec(i)
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Eff_pot_mu_elec(i) = Eff_pot_mu_elec(i) + 0.5d0 * (- 0.25d0 * (1.d0 - derf(mu*rij))**2.d0 )
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enddo
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enddo
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enddo
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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) ) &
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! + jast_elec_Mu_grad_z(i) * ( jast_1b_grad_z(i) - jast_1b_grad_z(j) ) )
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! enddo
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! enddo
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! endif
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END_PROVIDER
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BEGIN_PROVIDER [double precision, Eff_pot_mu ]
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implicit none
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include '../constants.F'
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BEGIN_DOC
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! Eq.(32)
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END_DOC
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integer :: i
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Eff_pot_mu = 0.d0
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do i=1,elec_num
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Eff_pot_mu += eff_pot_mu_elec(i)
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Eff_pot_mu += Eff_pot_mu_elec(i)
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enddo
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Eff_pot_mu_min = min(Eff_pot_mu_min,Eff_pot_mu)
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Eff_pot_mu_max = max(Eff_pot_mu_max,Eff_pot_mu)
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@ -80,9 +116,6 @@ END_PROVIDER
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BEGIN_PROVIDER [double precision, Eff_pot_mu_simple ]
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implicit none
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BEGIN_DOC
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! Eq.(32)
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END_DOC
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include '../constants.F'
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integer :: i
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Eff_pot_mu_simple = 0.d0
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@ -95,34 +128,58 @@ BEGIN_PROVIDER [double precision, Eff_pot_mu_simple ]
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END_PROVIDER
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BEGIN_PROVIDER [double precision, eff_pot_deriv_mu_elec, (elec_num) ]
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implicit none
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BEGIN_DOC
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! Eq.(33)
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END_DOC
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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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eff_pot_deriv_mu_elec = 0.d0
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do i = 1, elec_num
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do j = 1, elec_num
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if(i==j)cycle
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rij = elec_dist(i,j)
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eff_pot_deriv_mu_elec(i) += 0.5d0 * ( derf(mu * rij) - 1.d0 ) * elec_dist_inv(j,i) &
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* ( - elec_dist_vec_x(j,i) * psidet_grad_lapl(1,i) &
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- elec_dist_vec_y(j,i) * psidet_grad_lapl(2,i) &
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- elec_dist_vec_z(j,i) * psidet_grad_lapl(3,i) ) * psidet_inv
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BEGIN_PROVIDER [double precision, Eff_pot_deriv_mu_elec, (elec_num) ]
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BEGIN_DOC
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!
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! non-Hermitian term:
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! - grad_i(tau) . grad_i(\Phi) / \Phi
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!
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END_DOC
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implicit none
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integer :: i, j
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double precision :: rij, mu
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! mu = jast_mu_erf
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mu = mu_erf
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Eff_pot_deriv_mu_elec = 0.d0
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! 2body-Jastrow: (eq A4)
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! - [ grad_i(tau_mu) . grad_i(\Phi) + grad_j(tau_mu) . grad_j(\Phi) ] / \Phi =
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! ( erf(mu r_ij) - 1 ) / ( 2 r_ij \Phi) * [
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! ( x_i - x_j ) * ( \partial_{x_i} - \partial_{x_j} ) +
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! ( y_i - y_j ) * ( \partial_{y_i} - \partial_{y_j} ) +
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! ( z_i - z_j ) * ( \partial_{z_i} - \partial_{z_j} ) ]
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!
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do i = 1, elec_num
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do j = 1, elec_num
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if(i==j)cycle
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rij = elec_dist(i,j)
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Eff_pot_deriv_mu_elec(i) += 0.5d0 * ( derf(mu * rij) - 1.d0 ) * elec_dist_inv(j,i) &
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* ( - elec_dist_vec_x(j,i) * psidet_grad_lapl(1,i) &
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- elec_dist_vec_y(j,i) * psidet_grad_lapl(2,i) &
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- elec_dist_vec_z(j,i) * psidet_grad_lapl(3,i) ) * psidet_inv
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enddo
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enddo
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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_deriv_mu_elec(i) -= ( jast_1b_grad_x(i) * psidet_grad_lapl(1,i) &
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+ jast_1b_grad_y(i) * psidet_grad_lapl(2,i) &
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+ jast_1b_grad_z(i) * psidet_grad_lapl(3,i) ) * psidet_inv
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enddo
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endif
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END_PROVIDER
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BEGIN_PROVIDER [double precision, three_body_mu ]
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implicit none
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BEGIN_DOC
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! Eq.(30)
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END_DOC
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integer :: i,j,k
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three_body_mu = 0.d0
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do i = 1, elec_num
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@ -147,18 +204,36 @@ BEGIN_PROVIDER [double precision, three_body_mu ]
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SOFT_TOUCH three_body_mu_min three_body_mu_max
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END_PROVIDER
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BEGIN_PROVIDER [double precision, eff_pot_deriv_mu]
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BEGIN_PROVIDER [double precision, Eff_pot_deriv_mu]
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implicit none
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BEGIN_DOC
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! Eq.(33)
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END_DOC
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integer :: i
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eff_pot_deriv_mu = 0.d0
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Eff_pot_deriv_mu = 0.d0
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do i = 1, elec_num
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eff_pot_deriv_mu += eff_pot_deriv_mu_elec(i)
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Eff_pot_deriv_mu += Eff_pot_deriv_mu_elec(i)
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enddo
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eff_pot_deriv_mu_min = min(eff_pot_deriv_mu_min,eff_pot_deriv_mu)
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eff_pot_deriv_mu_max = max(eff_pot_deriv_mu_max,eff_pot_deriv_mu)
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SOFT_TOUCH eff_pot_deriv_mu_min eff_pot_deriv_mu_max
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ci_dress_mu, (size_ci_dress_mu) ]
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BEGIN_DOC
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! Dimensions : det_num
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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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! 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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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)
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ci_dress_mu(k) = dE * f
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enddo
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ci_dress_mu_min = min(ci_dress_mu_min, minval(ci_dress_mu))
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ci_dress_mu_max = max(ci_dress_mu_max, maxval(ci_dress_mu))
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SOFT_TOUCH ci_dress_mu_min ci_dress_mu_max
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END_PROVIDER
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@ -2161,11 +2161,21 @@ BEGIN_PROVIDER [ double precision, psidet_lapl ]
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BEGIN_DOC
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! Laplacian of the wave functionwithout Jastrow
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END_DOC
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integer :: i, j
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psidet_lapl = 0.d0
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do j=1,elec_num
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psidet_lapl = psidet_lapl + psidet_grad_lapl(4,j)
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psidet_lapl = psidet_lapl + psidet_grad_lapl(4,j)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, E_kin_elec_psidet, (elec_num) ]
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implicit none
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BEGIN_DOC
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! Electronic Kinetic energy of the determinantal part only: -1/2 (Lapl.Psidet)/Psidet
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END_DOC
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integer :: i
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do i=1,elec_num
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E_kin_elec_psidet(i) = -0.5d0*psidet_grad_lapl(4,i) * psidet_inv
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enddo
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END_PROVIDER
|
||||
|
@ -83,7 +83,10 @@ data_no_set = [\
|
||||
("spindeterminants_psi_coef_matrix_rows" , "integer" , "(det_num_input)"),
|
||||
("spindeterminants_psi_coef_matrix_columns" , "integer" , "(det_num_input)"),
|
||||
("spindeterminants_psi_coef_matrix_values" , "double precision" , "(det_num_input,N_states)"),
|
||||
|
||||
("jastrow_jast_1b_type" , "integer" , "" ),
|
||||
("jastrow_jast_1btanh_pen" , "real" , "(nucl_num)" ),
|
||||
("jastrow_jast_1berf_pen" , "real" , "(nucl_num)" ),
|
||||
("jastrow_jast_1bgauss_pen" , "real" , "(nucl_num)" ),
|
||||
|
||||
]
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user