This module calculates nuclear coordinate derivatives of total Energy (T=0) or the grand potential (T/=0) written by Kota Hanasaki in 2014 at DESY CFEL being modified by Sang-Kil Son since 2019
calculate_dEnuc_dR : derivative of Nuc-Nuc repulsion energy A A+B Z_j Z_i E_nuc = (1/2) SUM SUM ------- NOTE: convention of i and j are flipped over j i/=j R_ji DON'T FORGET a factor of 1/2!!!
d E_nuc A+B (X_i - X_j) ------- = SUM ----------- Z_j Z_i NOTE: be careful with a sign of d X_j i/=j R_ji^3 ( X_i - X_j ) WHERE IS 1/2? SEE BELOW
contract_S2 : internal use only \sum \sum D_{i,j} G_{i,j} where D and G are both SYMMETRIC real matrices we use summation over dot products sum_{j} DOT( D(:,j) G(:,j) )
------ Optimization ------- pure real(long) braket_df_###_f_b (G,B,(V,), dfdR, i,j, N_nuc, iStart, iEnd) result(value)
istart/iend are G%i_start/G%i_end
real(long) function braket_df_h1P_f_s( G, B, V, dfdR, i, j, N_nuc,istart,iend) result (value)
FN : braket_df_ovlp_f_b( G, B, dfdR, i, j, N_nuc,istart,iend,yes_overlap) calculates dfdR(:,i) B%func(:,j) this uses yes_overlap to truncate dfdR * f integral.
real(long) function braket_df_h1P_f( G, B, V, dfdR, i, j) result (value)
Data Structure to calculate 3-center integrals
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| integer, | public | :: | ngloc_max | ||||
| integer, | public | :: | nnucunq | ||||
| integer, | public | :: | ng_loc | ||||
| integer, | public, | allocatable | :: | ioff(:) | |||
| integer, | public, | allocatable | :: | nuc_indices(:) | |||
| real(kind=long), | public, | allocatable | :: | wgdcmp(:) | |||
| real(kind=long), | public, | allocatable | :: | weight(:) |
calculate_dEdR : MAIN routine Jnuc_want(Nwant) : iNuc indices of your need ret(3,Nwant) : contains dE/dR vectors
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=long), | dimension(3, nwant) | :: | ret | |||
| type(param), | intent(in) | :: | p | |||
| type(atom_set), | intent(in) | :: | a(:) | |||
| type(grid3d), | intent(in) | :: | g | |||
| type(basis), | intent(in) | :: | b | |||
| type(wf_data), | intent(inout) | :: | f | |||
| integer, | dimension(nwant) | :: | jnuc_want | |||
| integer, | intent(in) | :: | nwant | |||
| real(kind=long), | intent(out), | optional | :: | ds_out(b%n_basis*(b%n_basis+1)/2) | ||
| real(kind=long), | intent(out), | optional | :: | dh_out(b%n_basis*(b%n_basis+1)/2) | ||
| real(kind=long), | intent(out), | optional | :: | djh_out(b%n_basis*(b%n_basis+1)/2) | ||
| real(kind=long), | intent(out), | optional | :: | dvxc_out(b%n_basis*(b%n_basis+1)/2) | ||
| integer, | optional | :: | ja_out(2) | |||
| logical, | intent(in), | optional | :: | yes_printout | ||
| logical, | optional | :: | read_veed | |||
| logical, | optional | :: | yes_fockexchange |