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https://github.com/QuantumPackage/qp2.git
synced 2024-08-29 20:23:40 +02:00
FIXED BUG IN OPTIM J_BH
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23acd603d0
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@ -336,9 +336,6 @@ BEGIN_PROVIDER [double precision, noL_0e]
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double precision, allocatable :: tmp_M(:,:), tmp_S(:), tmp_O(:), tmp_J(:,:)
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double precision, allocatable :: tmp_M_priv(:,:), tmp_S_priv(:), tmp_O_priv(:), tmp_J_priv(:,:)
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call wall_time(t0)
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print*, " Providing noL_0e ..."
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if(elec_alpha_num .eq. elec_beta_num) then
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allocate(tmp(elec_beta_num))
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@ -713,11 +710,6 @@ BEGIN_PROVIDER [double precision, noL_0e]
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endif
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call wall_time(t1)
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print*, " Wall time for noL_0e (min) = ", (t1 - t0)/60.d0
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print*, " noL_0e = ", noL_0e
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END_PROVIDER
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! ---
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@ -167,7 +167,7 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
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integer :: jpoint
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integer :: i_nucl, p, mpA, npA, opA
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double precision :: r2(3)
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double precision :: dx, dy, dz, r12, tmp, r12_inv
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double precision :: dx, dy, dz, r12, tmp
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double precision :: mu_val, mu_tmp, mu_der(3)
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double precision :: rn(3), f1A, grad1_f1A(3), f2A, grad2_f2A(3), g12, grad1_g12(3)
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double precision :: tmp1, tmp2
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@ -191,19 +191,15 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
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dy = r1(2) - r2(2)
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dz = r1(3) - r2(3)
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r12 = dx * dx + dy * dy + dz * dz
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if(r12 .lt. 1d-20) then
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r12 = dsqrt(dx * dx + dy * dy + dz * dz)
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if(r12 .lt. 1d-10) then
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gradx(jpoint) = 0.d0
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grady(jpoint) = 0.d0
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gradz(jpoint) = 0.d0
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cycle
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endif
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r12_inv = 1.d0/dsqrt(r12)
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r12 = r12*r12_inv
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tmp = 0.5d0 * (1.d0 - derf(mu_erf * r12)) * r12_inv
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tmp = 0.5d0 * (1.d0 - derf(mu_erf * r12)) / r12
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gradx(jpoint) = tmp * dx
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grady(jpoint) = tmp * dy
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@ -224,29 +220,23 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
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dx = r1(1) - r2(1)
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dy = r1(2) - r2(2)
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dz = r1(3) - r2(3)
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r12 = dsqrt(dx * dx + dy * dy + dz * dz)
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r12 = dx * dx + dy * dy + dz * dz
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call mu_r_val_and_grad(r1, r2, mu_val, mu_der)
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mu_tmp = mu_val * r12
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tmp = inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / (mu_val * mu_val)
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gradx(jpoint) = tmp * mu_der(1)
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grady(jpoint) = tmp * mu_der(2)
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gradz(jpoint) = tmp * mu_der(3)
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if(r12 .lt. 1d-20) then
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if(r12 .lt. 1d-10) then
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gradx(jpoint) = 0.d0
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grady(jpoint) = 0.d0
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gradz(jpoint) = 0.d0
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cycle
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endif
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r12_inv = 1.d0/dsqrt(r12)
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r12 = r12*r12_inv
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call mu_r_val_and_grad(r1, r2, mu_val, mu_der)
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mu_tmp = mu_val * r12
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tmp = inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / (mu_val * mu_val)
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gradx(jpoint) = tmp * mu_der(1)
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grady(jpoint) = tmp * mu_der(2)
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gradz(jpoint) = tmp * mu_der(3)
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tmp = 0.5d0 * (1.d0 - derf(mu_tmp)) * r12_inv
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tmp = 0.5d0 * (1.d0 - derf(mu_tmp)) / r12
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gradx(jpoint) = gradx(jpoint) + tmp * dx
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grady(jpoint) = grady(jpoint) + tmp * dy
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@ -273,8 +263,7 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
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dx = r1(1) - r2(1)
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dy = r1(2) - r2(2)
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dz = r1(3) - r2(3)
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r12 = dx * dx + dy * dy + dz * dz
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r12 = dsqrt(dx * dx + dy * dy + dz * dz)
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if(r12 .lt. 1d-10) then
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gradx(jpoint) = 0.d0
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grady(jpoint) = 0.d0
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@ -282,8 +271,6 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
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cycle
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endif
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r12 = dsqrt(r12)
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tmp = 1.d0 + a_boys * r12
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tmp = 0.5d0 / (r12 * tmp * tmp)
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@ -294,10 +281,13 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
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elseif(j2e_type .eq. "Boys_Handy") then
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integer :: powmax
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powmax = max(maxval(jBH_m),maxval(jBH_n))
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integer :: powmax1, powmax, powmax2
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double precision, allocatable :: f1A_power(:), f2A_power(:), double_p(:), g12_power(:)
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powmax1 = max(maxval(jBH_m), maxval(jBH_n))
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powmax2 = maxval(jBH_o)
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powmax = max(powmax1, powmax2)
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allocate(f1A_power(-1:powmax), f2A_power(-1:powmax), g12_power(-1:powmax), double_p(0:powmax))
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do p = 0, powmax
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@ -321,7 +311,6 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
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gradx(jpoint) = 0.d0
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grady(jpoint) = 0.d0
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gradz(jpoint) = 0.d0
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do i_nucl = 1, nucl_num
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rn(1) = nucl_coord(i_nucl,1)
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@ -332,23 +321,15 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
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call jBH_elem_fct_grad(jBH_en(i_nucl), r2, rn, f2A, grad2_f2A)
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call jBH_elem_fct_grad(jBH_ee(i_nucl), r1, r2, g12, grad1_g12)
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! Compute powers of f1A and f2A
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do p = 1, maxval(jBH_m(:,i_nucl))
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do p = 1, powmax1
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f1A_power(p) = f1A_power(p-1) * f1A
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enddo
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do p = 1, maxval(jBH_n(:,i_nucl))
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f2A_power(p) = f2A_power(p-1) * f2A
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enddo
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do p = 1, maxval(jBH_o(:,i_nucl))
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do p = 1, powmax2
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g12_power(p) = g12_power(p-1) * g12
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enddo
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do p = 1, jBH_size
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mpA = jBH_m(p,i_nucl)
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npA = jBH_n(p,i_nucl)
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@ -358,28 +339,23 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
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tmp = tmp * 0.5d0
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endif
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!TODO : Powers to optimize here
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tmp1 = double_p(mpA) * f1A_power(mpA-1) * f2A_power(npA) + double_p(npA) * f1A_power(npA-1) * f2A_power(mpA)
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tmp1 = tmp1 * g12_power(opA)
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tmp2 = double_p(opA) * g12_power(opA-1) * (f1A_power(mpA) * f2A_power(npA) + f1A_power(npA) * f2A_power(mpA))
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!tmp1 = 0.d0
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!if(mpA .gt. 0) then
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! tmp1 = tmp1 + dble(mpA) * f1A**(mpA-1) * f2A**npA
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! tmp1 = tmp1 + dble(mpA) * f1A**dble(mpA-1) * f2A**dble(npA)
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!endif
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!if(npA .gt. 0) then
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! tmp1 = tmp1 + dble(npA) * f1A**(npA-1) * f2A**mpA
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! tmp1 = tmp1 + dble(npA) * f1A**dble(npA-1) * f2A**dble(mpA)
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!endif
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! tmp1 = tmp1 * g12**(opA)
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!
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!tmp1 = tmp1 * g12**dble(opA)
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!tmp2 = 0.d0
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!if(opA .gt. 0) then
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! tmp2 = tmp2 + dble(opA) * g12**(opA-1) * (f1A**(mpA) * f2A**(npA) + f1A**(npA) * f2A**(mpA))
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! tmp2 = tmp2 + dble(opA) * g12**dble(opA-1) * (f1A**dble(mpA) * f2A**dble(npA) + f1A**dble(npA) * f2A**dble(mpA))
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!endif
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tmp1 = double_p(mpA) * f1A_power(mpA-1) * f2A_power(npA) + double_p(npA) * f1A_power(npA-1) * f2A_power(mpA)
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tmp1 = tmp1 * g12_power(opA)
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tmp2 = double_p(opA) * g12_power(opA-1) * (f1A_power(mpA) * f2A_power(npA) + f1A_power(npA) * f2A_power(mpA))
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gradx(jpoint) = gradx(jpoint) + tmp * (tmp1 * grad1_f1A(1) + tmp2 * grad1_g12(1))
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grady(jpoint) = grady(jpoint) + tmp * (tmp1 * grad1_f1A(2) + tmp2 * grad1_g12(2))
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gradz(jpoint) = gradz(jpoint) + tmp * (tmp1 * grad1_f1A(3) + tmp2 * grad1_g12(3))
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@ -418,7 +394,7 @@ subroutine grad1_jmu_r1_seq(mu, r1, n_grid2, gradx, grady, gradz)
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integer :: jpoint
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double precision :: r2(3)
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double precision :: dx, dy, dz, r12, r12_inv, tmp
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double precision :: dx, dy, dz, r12, tmp
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do jpoint = 1, n_points_extra_final_grid ! r2
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@ -431,19 +407,15 @@ subroutine grad1_jmu_r1_seq(mu, r1, n_grid2, gradx, grady, gradz)
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dy = r1(2) - r2(2)
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dz = r1(3) - r2(3)
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r12 = dx * dx + dy * dy + dz * dz
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if(r12 .lt. 1d-20) then
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r12 = dsqrt(dx * dx + dy * dy + dz * dz)
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if(r12 .lt. 1d-10) then
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gradx(jpoint) = 0.d0
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grady(jpoint) = 0.d0
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gradz(jpoint) = 0.d0
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cycle
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endif
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r12_inv = 1.d0 / dsqrt(r12)
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r12 = r12 * r12_inv
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tmp = 0.5d0 * (1.d0 - derf(mu * r12)) * r12_inv
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tmp = 0.5d0 * (1.d0 - derf(mu * r12)) / r12
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gradx(jpoint) = tmp * dx
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grady(jpoint) = tmp * dy
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@ -467,7 +439,7 @@ subroutine j12_r1_seq(r1, n_grid2, res)
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integer :: jpoint
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double precision :: r2(3)
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double precision :: dx, dy, dz
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double precision :: mu_tmp, r12, mu_erf_inv
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double precision :: mu_tmp, r12
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PROVIDE final_grid_points_extra
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@ -475,7 +447,6 @@ subroutine j12_r1_seq(r1, n_grid2, res)
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PROVIDE mu_erf
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mu_erf_inv = 1.d0 / mu_erf
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do jpoint = 1, n_points_extra_final_grid ! r2
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r2(1) = final_grid_points_extra(1,jpoint)
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@ -489,7 +460,7 @@ subroutine j12_r1_seq(r1, n_grid2, res)
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mu_tmp = mu_erf * r12
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res(jpoint) = 0.5d0 * r12 * (1.d0 - derf(mu_tmp)) - inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) * mu_erf_inv
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res(jpoint) = 0.5d0 * r12 * (1.d0 - derf(mu_tmp)) - inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / mu_erf
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enddo
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elseif(j2e_type .eq. "Boys") then
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@ -22,6 +22,7 @@ BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho, (N_det,N_det)]
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if(noL_standard) then
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PROVIDE noL_0e
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print*, "noL_0e =", noL_0e
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PROVIDE noL_1e
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PROVIDE noL_2e
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endif
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@ -9,15 +9,6 @@ program print_tc_energy
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read_wf = .True.
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touch read_wf
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PROVIDE j2e_type
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PROVIDE j1e_type
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PROVIDE env_type
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print *, ' j2e_type = ', j2e_type
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print *, ' j1e_type = ', j1e_type
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print *, ' env_type = ', env_type
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my_grid_becke = .True.
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PROVIDE tc_grid1_a tc_grid1_r
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my_n_pt_r_grid = tc_grid1_r
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@ -38,6 +29,24 @@ program print_tc_energy
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call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
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endif
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call main()
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end
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! ---
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subroutine main()
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implicit none
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PROVIDE j2e_type
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PROVIDE j1e_type
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PROVIDE env_type
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print *, ' j2e_type = ', j2e_type
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print *, ' j1e_type = ', j1e_type
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print *, ' env_type = ', env_type
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call write_tc_energy()
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end
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@ -7,15 +7,6 @@ program tc_scf
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END_DOC
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implicit none
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integer :: i
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logical :: good_angles
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print *, ' TC-SCF with:'
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print *, ' j2e_type = ', j2e_type
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print *, ' j1e_type = ', j1e_type
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print *, ' env_type = ', env_type
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write(json_unit,json_array_open_fmt) 'tc-scf'
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my_grid_becke = .True.
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PROVIDE tc_grid1_a tc_grid1_r
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@ -37,6 +28,26 @@ program tc_scf
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call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
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endif
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call main()
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end
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! ---
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subroutine main()
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implicit none
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integer :: i
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logical :: good_angles
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print *, ' TC-SCF with:'
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print *, ' j2e_type = ', j2e_type
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print *, ' j1e_type = ', j1e_type
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print *, ' env_type = ', env_type
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write(json_unit,json_array_open_fmt) 'tc-scf'
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call rh_tcscf_diis()
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PROVIDE Fock_matrix_tc_diag_mo_tot
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@ -84,7 +95,7 @@ subroutine create_guess()
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SOFT_TOUCH mo_label
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endif
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end subroutine create_guess
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end
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! ---
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