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Merge pull request i-pi#272 from sabia-group/instanton3
Instanton3 (Position dependent RPI)
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| ../drivers/py/driver.py |
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| !Harmonic bath | ||
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| ! V(q,x1,..,xn) = sum_1^(nat-1) [ 0.5 m omega_i^2(q - (c_i s(q))/(m omega_i)^2)^2 ] | ||
| ! s(q) = q *sd(q) | ||
| ! sd(q) = [1+eps exp( (q-0)^2 / (2deltaQ^2) ) ] + delta tanh(q/deltaQ) | ||
| ! If eps=delta=0 then sd(q) =1 and s(q) = q | ||
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| SUBROUTINE get_harmonic_bath(nat,bath_type,friction,omega_c,eps,delta,deltaQ,q,pot,force) | ||
| IMPLICIT NONE | ||
| integer :: nat, i | ||
| real(kind=8),PARAMETER :: pi= 3.141592653589793D0 | ||
| real(kind=8) :: bath_type,friction,omega_c,mass | ||
| real(kind=8) :: eps,delta,deltaQ,S,dSD_dq | ||
| real(kind=8) :: A,B | ||
| real(kind=8) :: q(nat*3),pot,force(nat*3),x(nat*3-1) | ||
| real(kind=8) :: c(nat*3-1),omega(nat*3-1), omega2(nat*3-1),aux | ||
| mass = 1837.36223469 | ||
| pot = 0.0 | ||
| A = -0.00476705894242374 | ||
| B = 0.0005980249683218661 | ||
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| DO i = 1, 3*nat -1 | ||
| x(i) = q(i+1) | ||
| ENDDO | ||
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| !Get omega and c_i | ||
| IF (IDINT(bath_type) .EQ. 1 ) THEN !Ohmic | ||
| DO i = 1, 3*nat -1 | ||
| omega(i) = - omega_c * LOG( (i - 0.5 ) / (3*nat-1) ) | ||
| omega2(i) = omega(i)**2 | ||
| c(i) = omega(i) * ( ( 2 * friction * mass *omega_c) / ( (3*nat-1) * pi ) )**0.5 | ||
| ENDDO | ||
| END IF | ||
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| !SYSTEM | ||
| pot = A * (q(1) ** 2) + B * (q(1) ** 4) | ||
| force(1) = - ( 2 * A * (q(1)) + 4 * B * (q(1) ** 3) ) | ||
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| !BATH | ||
| DO i = 1,3*nat-1 | ||
| aux = x(i) - ( c(i)*S(q(1),eps,delta,deltaQ) / ( mass*omega2(i) ) ) | ||
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| pot = pot + 0.5 * mass * omega2(i) * aux **2 | ||
| force(1) = force(1) + aux * c(i)*dSD_dq(q(1),eps,delta,deltaQ) | ||
| force(i+1) = -mass * omega2(i) * aux | ||
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| ENDDO | ||
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| return | ||
| end | ||
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| REAL*8 FUNCTION SD(q,eps,delta,deltaQ) | ||
| IMPLICIT NONE | ||
| real(kind=8), intent(in) :: q,eps,delta,deltaQ ! q system position | ||
| real(kind=8) :: dx | ||
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| dx = q / deltaQ | ||
| SD = 1.0 + eps*DEXP(-0.5 * (dx**2) ) + delta*DTANH(dx) | ||
| !write(6,*) 'ALBERTO', 1,eps, dx, DEXP(-0.5 * (dx**2) ), eps*DEXP(-0.5 * (dx**2) ) | ||
| END FUNCTION SD | ||
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| REAL*8 FUNCTION S(q,eps,delta,deltaQ) | ||
| IMPLICIT NONE | ||
| real(kind=8), intent(in) :: q,eps,delta,deltaQ | ||
| real(kind=8) :: SD | ||
| S = q* SD(q,eps,delta,deltaQ) | ||
| END FUNCTION S | ||
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| REAL*8 FUNCTION dSD_dq(q,eps,delta,deltaQ) | ||
| IMPLICIT NONE | ||
| real(kind=8), intent(in) :: q,eps,delta,deltaQ | ||
| real(kind=8) :: dx,dsddq1,dsddq2,SD | ||
| dx = q / deltaQ | ||
| dsddq1 = eps*DEXP(-0.5 * (dx**2))*(-dx/deltaQ) | ||
| dsddq2 = delta* (1- DTANH(DX)**2) / deltaQ | ||
| dSD_dq = q *(dsddq1 + dsddq2) + SD(q,eps,delta,deltaQ) | ||
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| END FUNCTION dSD_dq | ||
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| SUBROUTINE get_meanfield_harmonic_bath(nat,eta,eps,delta,deltaQ,q,pot,force,friction) | ||
| IMPLICIT NONE | ||
| integer :: nat, i | ||
| real(kind=8) :: A,B,k,eta | ||
| real(kind=8) :: eps,delta,deltaQ,dSD_dq | ||
| real(kind=8) :: x,y,z,fx,fy,fz | ||
| real(kind=8) :: q(nat,3),pot,force(nat,3) | ||
| real(kind=8) :: friction(3*nat,3*nat) | ||
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| k = 1836*(3800.0d0/219323d0)**2 | ||
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| A = -0.00476705894242374 | ||
| B = 0.0005980249683218661 | ||
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| DO i = 1,nat | ||
| x = q(i,1) | ||
| y = q(i,2) | ||
| z = q(i,3) | ||
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| pot = 0.0 | ||
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| pot = pot+ 0.5*k*y**2 | ||
| fy = -k*y | ||
| pot = pot+ 0.5*k*z**2 | ||
| fz = -k*z | ||
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| pot = pot + A * (x ** 2) + B * (x ** 4) | ||
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| fx = - ( 2 * A * (x) + 4 * B * (x ** 3) ) | ||
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| force(i,1) = fx | ||
| force(i,2) = fy | ||
| force(i,3) = fz | ||
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| friction(nat*3*(i-1)+1,nat*3*(i-1)+1) = eta * (dSD_dq(x,eps,delta,deltaQ) )**2 | ||
| friction(nat*3*(i-1)+2,nat*3*(i-1)+2) = 0 !eta * (dSD_dq(y,eps,delta,deltaQ) )**2 | ||
| friction(nat*3*(i-1)+3,nat*3*(i-1)+3) = 0 !eta * (dSD_dq(z,eps,delta,deltaQ) )**2 | ||
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| ENDDO | ||
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| return | ||
| end | ||
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| import argparse | ||
| import numpy as np | ||
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| try: | ||
| from pes import * | ||
| except ImportError: | ||
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